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  • 1995-1999  (3,575)
  • Analytical Chemistry and Spectroscopy  (2,287)
  • Numerical Methods and Modeling  (1,287)
  • Nuclear reactions
  • 101
    Electronic Resource
    Electronic Resource
    Comprehensive Two-Dimensional Gas Chromatography with Mass Spectrometric Detection (GC × GC/MS) Applied to the Analysis of Petroleum (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 251-255 
    Details
    ISSN: 0935-6304
    Keywords: Multi-dimensional gas chromatography ; comprehensive two-dimensional gas chromatography ; GC × GC ; mass spectrometry ; petroleum ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Comprehensive two-dimensional gas chromatography coupled with mass spectrometric detection (GC × GC/MS) is a three-dimensional analytical method. In its application to petroleum analysis, the high peak capacity of GC × GC produced chromatographic resolution of over 750 peaks from a marine diesel fuel. The MS detector provided a full-scan mass spectrum for each resolved peak. The integration of an MS detector with GC × GC provides increased capability to identify minor components, determine members of homologous series, and characterize ordered peak patterns of related components that are visible in the GC × GC chromatogram.
    Additional Material: 4 Ill.
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    Paper (German National Licenses)
  • 102
    Electronic Resource
    Electronic Resource
    A Unified Sample Preparation System for Extraction of Various Analyte/Matrix Combinations (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 271-275 
    Details
    ISSN: 0935-6304
    Keywords: Supercritical fluid extraction ; enhanced solvent extraction ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---A supercritical fluid extraction/enhanced solvent extraction system (SFE/ESE) was used to remove polar and non-polar analytes from various matrices. Extraction of environmental pollutants from soil, additives from low density polyethylene, sulfa drugs from animal tissue, and drug from tablet was performed using both SFE and ESE. Results showed that a single instrumental system can be used to perform both ESE with organic solvents and SFE with carbon dioxide-based fluids. Each method has its own unique advantages and applications. The ability to carry out both solvent extraction and supercritical fluid extraction with one system has obvious economical advantages.
    Additional Material: 5 Ill.
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  • 103
    Electronic Resource
    Electronic Resource
    Determination of the Critical Micelle Concentration of Cationic Surfactants by Capillary Electrophoresis (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 265-270 
    Details
    ISSN: 0935-6304
    Keywords: Critical micelle concentration ; cationic surfactant ; capillary electrophoresis ; tetradecyltrimethylammonium bromide ; dodecyltrimethylammonium bromide ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---The determination of the critical micelle concentration (CMC) of cationic surfactants by capillary electrophoresis was demonstrated. In this study, tetradecyltrimethylammonium bromide (TTAB) and dodecyltrimethylammonium bromide (DoTAB) were selected as cationic surfactants and propazine was chosen as test solute. In the evolution of the effective electrophoretic mobility of propazine as a function of surfactant concentration, a dramatic change in slope at a particular concentration is a good indication of the CMC of this surfactant. The CMC values determined experimentally were further confirmed by a curve-fitting approach. Simulation of the electrophoretic mobility curves as a function of surfactant concentration in both micellar electrokinetic chromatography and capillary zone electrophoresis using cationic surfactants as an electrolyte modifier was performed for propazine, and the intersection of these two mobility curves allowed us to precisely predict the CMC of the surfactant. The CMC values determined for TTAB and DoTAB are 1.6 ± 0.1 and 11.0 ± 0.1 mM, respectively, in the case of an electrolytic solution consisting of 70 mM phosphate buffer at pH 6.0. Moreover, the applicability of the electroosmotic mobility as a parameter for the determination of the CMC was examined.
    Additional Material: 6 Ill.
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  • 104
    Electronic Resource
    Electronic Resource
    Effects of Blending Bare-Silica and Reversed-Phase on Retention of Neutral Compounds in Capillary Electrochromatography (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 599-603 
    Details
    ISSN: 0935-6304
    Keywords: Capillary electrochromatography ; retention ; mixed stationary phases ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Most commercially available instruments for capillary electrochromatography (CEC) have a fixed configuration and lack the flexibility to use shorter columns. Applying a blended stationary phase (a phase consisting of a given ratio of bare silica and reversed phase material) can simulate columns of different length in CEC. The goal of this work was to examine the effect of the degree of blending of reversed-phase columns (with bare silica) on the speed of the separation of neutral compounds in CEC. Optimum column packing mixture was determined from the variation of the solute retention factors as a function of the ratios of blending of reversed-phase and bare silica. By adjusting the column composition, solute retention factors and the analysis run time were halved when compared to a pure reversed-phase column of the same length. Stationary phase blending can be considered as an additional parameter to mobile phase variation, column temperature and applied electric field for the optimization of selectivity and analysis time. By adjusting the stationary phase composition, mobile phase composition, column temperature and applied electric field, the analysis run time of neutral components was decreased more than 75% when compared to a separation obtained on neat reversed-phase column of the same dimensions. The linear dependence of the retention factors as a function of the blend ratio (reversed phase/bare silica) offers a framework for designing a “blended” packed capillary column for CEC separations.
    Additional Material: 5 Ill.
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  • 105
    Electronic Resource
    Electronic Resource
    A Rapid Method for Fingerprinting the Organic Fraction in Archeological Samples Using a PTV as a Thermodesorber (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 635-638 
    Details
    ISSN: 0935-6304
    Keywords: High resolution gas chromatography ; thermal desorption ; archeological cosmetic powders ; PTV injector ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 5 Ill.
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  • 106
    Electronic Resource
    Electronic Resource
    Separation of Positional Isomers on A, C- and A,D-Bridged Calix[6]arene as Stationary Phases in Capillary GC (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 679-682 
    Details
    ISSN: 0935-6304
    Keywords: A,C- and A,D-bridged calix[6]arene ; stationary phase ; capillary gas chromatography ; geometric and positional isomer separation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---A,C-Bridged (ACCX) and A,D-bridged isopropyldimethylsilylcalix[6]arene (ADCX) dissolved in OV-1701 were used as stationary phases in isothermal capillary gas chromatographic separation of some positional isomers. Retention factors and separation factors for the isomers were measured. The isomers investigated are well resolved on the two phases. Retention of all the solutes investigated is longer on ACCX than on ADCX. The longer retention on A,C-bridged calix[6]arene is probably due to extra inductive interactions of the solute molecule with the carbonyl moieties in the phase. Separation factors for closely eluting isomer pairs are similar on the two phases. This seems to indicate that the carbonyl moieties do not play an appreciable role in discriminating the isomer molecules on entering the cavity of the calixarene if the solute is retained by the inclusion process.
    Additional Material: 2 Tab.
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  • 107
    Electronic Resource
    Electronic Resource
    Theory of Fast Capillary Gas Chromatography Part 4: Column Performance vs.Liquid Film Thickness (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 501-508 
    Details
    ISSN: 0935-6304
    Keywords: Fast GC ; film inefficiency factor ; high pressure drop ; thick film columns ; thin film columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The negative effect of the liquid stationary phase film thickness on the column efficiency is strongest for peaks with retention factors, k, in the vicinity of k = 0.3-0.4 and rapidly diminishes with the departure of k from that region. Additionally, at the high pressure drop required for fast analysis of complex mixtures, the negative effect of the same film thickness diminishes with the increase in column length, regardless of the k values. In practice, it is recommended to ignore the film thickness and optimize the columns as thin film ones regardless of their actual film thickness. Accounting for the film thickness results only in a modest improvement in the resolution for a few affected peaks - those with k = 0.3-0.4. However, this improvement comes at the cost of a substantial increase in analysis time, and should be used only as the action of the last resort.
    Additional Material: 4 Ill.
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  • 108
    Electronic Resource
    Electronic Resource
    Comparative Methodology for Isolation of Flavonoid Glycosides from Clusia criuva Cambess (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 527-530 
    Details
    ISSN: 0935-6304
    Keywords: Clusia criuva Cambess ; counter-current chromatography ; flavonoids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---The family Guttiferae belongs to the superorder Theiflorae, order Theales and according to Dahlgren's system of classification, it is equivalent to Hypericaceae (=Clusiaceae) [1]. This family consists of 49 genera encompassing over 1000 species of wide distribution in the tropics as shrubs and trees [2]. Plants of the genus Clusia have been used in folk medicine for the treatment of different kind of illness such as: febrifuge, anti rheumatic, purgative, for stomach problems and, in Brazil, they are very commonly used to heal wounds [3]. The key of any study of material from natural sources is the availability of suitable separation methods for the isolation of pure products [4-6]. Tentatives for separations using chomatography on solid support phases were not very efficients in the fractionation of Clusia criuva Cambess methanolic/ethyl acetate extracts. However, the use of counter-current chromatography, an all liquid technique, showed advantages in comparison with the more traditional liquid-solid separation methods and even with HPLC. In this sense it was possible to isolate flavonoid glycosides from ethyl acetate extract of Clusia criuva, in a very short operation time.
    Additional Material: 3 Ill.
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  • 109
    Electronic Resource
    Electronic Resource
    Fast Solvating Gas Chromatography of Environmentally Important Compounds Using Polymer-Encapsulated Silica Particles (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 541-546 
    Details
    ISSN: 0935-6304
    Keywords: Solvating gas chromatography ; gas chromatography ; fast separation ; pesticides ; herbicides ; aldehydes ; packed capillary columns ; polymer-encapsulated silica ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Rapid separations of selected environmentally important polar compounds using polymer-encapsulated silica stationary phases and a carbon dioxide mobile phase under solvating gas chromatography (SGC) conditions are reported. Ten underivatized short chain aldehydes and ten nitrogen-containing herbicides were separated within 1 min and 5 min, respectively, using a 30 cm×250 μm i. d. column packed with diol-bonded, polyethylenimine (PEI)-coated, and hexamethyldisilazane (HMDS)-end-capped silica particles (5 μm, 120 Å). Seven organophosphorus pesticides were resolved in less than 5 min using a 30 cm×250 μm i. d. column packed with polymethylhydrosiloxane-deactivated and SE-54 encapsulated silica particles. Separation numbers per unit time increased with pressure and temperature ramps. Both rapid pressure and temperature programming can be used to increase the speed of SGC. The effects of pressure and temperature on apparent retention factors of solutes with various polarities were investigated using diol-PEI-HMDS silica particles in SGC.
    Additional Material: 9 Ill.
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  • 110
    Electronic Resource
    Electronic Resource
    Supercritical Fluid Extraction (SFE) Optimization by Full-Factorial Design for the Determination of Irganox 1076, Irgafos 168, and Chimassorb 81 in Virgin and Recycled Polyolefins (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 553-558 
    Details
    ISSN: 0935-6304
    Keywords: SFE ; experimental design ; additives ; recycling ; polyolefins ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---The performance and feasibility of supercritical fluid extraction (SFE) applied to the extraction of some antioxidants (Irganox 1076, Irgafos 168) and one UV-stabilizer (Chimassorb 81) from both virgin and recycled low density polyethylene (LDPE), and virgin high density polyethylene (HDPE) are studied. Due to the high number of variables a full-factorial design has been applied to minimize the number of experiments required to reach the optimum extraction conditions. Further analysis has been carried out off-line by reversed-phase HPLC. Modification of the physical properties of the polymeric matrix and increased number of recycling cycles as well as the influence of physical properties on the efficiency of SFE are also discussed.
    Additional Material: 1 Ill.
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  • 111
    Electronic Resource
    Electronic Resource
    Study on the Performance of Three Different Capillary Gas Chromatographic Analyses in the Evaluation of Milk Fat Purity (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 97-102 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; milk fat purity ; chemometrics ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---The adulteration of milk fat with foreign fat has been and still is a major concern in the dairy industry. Milk fat purity is currently evaluated by triglyceride analysis by using the Official EU method. The detection limit of the various vegetable and animal fats ranges between 4 and 6%. This research was carried out to verify whether it is possible to decrease the detection limits of beef tallow, which is the most widely used adulterating animal fat. For this purpose, determinations of diglycerides and 3,5-cholestadiene, together with the Official EU method, were applied both to several samples of pure milk fat and to mixtures of milk fat with different percentages of beef tallow. The best results were obtained combining the data deriving from the three determinations by multivariate statistical techniques; in particular, the statistical model obtained by the UNEQ technique seems to be able to decrease the detection limit of beef tallow from 5.2 to 2%. The diglyceride and 3,5-cholestadiene evaluation, combined with the Official EU method for triglycerides, can be usefully applied both to detect small additions of beef tallow and to demonstrate the adulteration of milk fat samples showing results close to the detection limit of the official method.
    Additional Material: 7 Ill.
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  • 112
    Electronic Resource
    Electronic Resource
    New Stationary Phase Prepared by Immobilization of a Copper-Amine Complex on Silica and Its Use for High Performance Liquid Chromatography (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 103-108 
    Details
    ISSN: 0935-6304
    Keywords: HPLC ; stationary phase ; copper-amine complex ; aromatic amines ; polyaromatic hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Chromatographic silica (10 μm) was chemically modified with the silylating agent: [3-(2-aminoethyl)aminopropyl]trimethoxysilane (AEAPTS). The reaction product was characterized by elemental analysis and infrared and 13C and 29Si NMR spectra. The chemically modified silica was treated with Cu(II) in methanol medium. This cation was strongly adsorbed through complexation by the pendant ethylenediamine groups attached to the silica surface. The complex formed on the silica surface was shown to be stable in both aqueous and non-aqueous media. The aim of Cu(II) immobilization is to use this new material as a stationary phase in High Performance Liquid Chromatography (HPLC). Separations of synthetic mixtures of aromatic amines and of polyaromatic hydrocarbons were undertaken using 150×3.9 mm HPLC columns packed with the modified silica, with and without copper ions, to follow the influence of the cation on the chromatographic separation and to verify the efficiency of the new stationary phase for HPLC.
    Additional Material: 6 Ill.
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  • 113
    Electronic Resource
    Electronic Resource
    Superior ECD Performance through Design and Application (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 24-28 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; ECD ; Micro-ECD ; GC detector ; organochlorine pesticides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---A new ECD, the HP 6890 Series Micro-ECD, was designed to address inherent deficiencies in classical electron capture detectors (ECD), especially with respect to sensitivity, linearity, dynamic range, and ruggedness. Several novel technologies were incorporated in the totally new design and were refined through practical testing and user feedback. Validation of the micro-ECD performance was accomplished through side-by-side testing of the Micro-ECD with previous ECDs following US EPA Contract Laboratory Program methods for pesticides and PCBs. In addition, extensive interviews were conducted with early users of the Micro-ECD who also had experience with other designs running a variety of ECD methods. The design and resulting performance improvements are described.
    Additional Material: 6 Ill.
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  • 114
    Electronic Resource
    Electronic Resource
    HRGC/FID and HRGC/MSD Analysis of the Secondary Metabolites Obtained by Different Extraction Methods from Lepechinia schiedeana, and in Vitro Evaluation of Its Antioxidant Activity (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 343-349 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas chromatography ; gas chromatography-mass spectrometry ; essential oil analysis ; Lepechinia schiedeana ; antioxidant activity ; lipid peroxidation ; Ledol; Ledol HMQC ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Steam distillation (SD), simultaneous distillation-solvent extraction (SDE), microwave-assisted solvent extraction (MWE), and supercritical (CO2) extraction (SFE) were used to isolate secondary metabolites from Lepechinia schiedeana. The various extracts were analyzed by capillary gas-chromatography, on poly (dimethylsiloxane) (DB-1) and poly(ethyleneglycol) (INNOWAX), 60 m columns, using FID or MSD (EI, 70 eV). Kováts indexes, mass spectra, or standard compounds were employed for compound identification. 43, 61, 67, and 79 compounds at concentrations above 0.01% were detected in the SD, SDE, MWE, and SFE extracts, respectively. Ledol, C15H26O, was the major constituent (20.04-36.87%) in all extracts. Oxygenated sesquiterpenes (24.36-43.14%), C10H16, monoterpenes (27.70-39.87%), and C15H24, sesquiterpenes (10.04-22.22%) were the main groups of compounds present in SD, SDE, MWE, and SFE extracts. Heavy hydrocarbons (Cn 〉 15), diterpenoids, and phytosterols were found only in MWE and SFE extracts. The antioxidant activity of Lepechinia schiedeana was measured by the HRGC quantification of the volatile carbonyl compounds, final products of lipoxidation, released in a model lipid system (sunflower oil) by the effect of the Fenton reagent. The concentration of volatile carbonyl compounds decreased by 65% when lipid oxidation was induced in the presence of macerated Lepechinia plant. The protection of polyunsaturated acids in sunflower oil was also studied by measuring their concentrations after heating of the oil (180°C, 2 h) with and without macerated Lepechinia plant.
    Additional Material: 4 Ill.
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  • 115
    Electronic Resource
    Electronic Resource
    Separation of Chlorophylls and Their Degradation Products using Packed Column Supercritical Fluid Chromatography (SFC) (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 339-342 
    Details
    ISSN: 0935-6304
    Keywords: Chlorophyll ; SFC ; supercritical fluid chromatography ; vegetables ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Complex mixtures of chlorophyll degradation products may arise during processing and storage of vegetable oil and green plant materials like broccoli and spinach. Determination of these compounds is important in the area of food chemistry. Therefore a method using packed column supercritical fluid chromatography (SFC) has been developed. The method comprises chromatography using a simple gradient of methanol in carbon dioxide at constant column back pressure of 30 MPa and a column temperature of 40°C. Effects of pressure and mobile phase composition showed the importance of applying a modifier gradient for optimal separation of the chlorophyll products. The method permits separation of 15 chlorophyll derivatives including chlorophyll a and b, pheophytins, and pyropheophytins on a C18 column in about 20 minutes. Identifications of the individual peaks were based on reference compounds, the retention order of the compounds, and their absorption spectra.
    Additional Material: 5 Ill.
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  • 116
    Electronic Resource
    Electronic Resource
    Multidimensional Capillary GC-GC for the Analysis of Real Complex Samples. Part IV. Enantiomeric Distribution of Monoterpene Hydrocarbons and Monoterpene Alcohols of Lemon Oils (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 350-356 
    Details
    ISSN: 0935-6304
    Keywords: Multidimensional GC ; enantioselective gas chromatography ; lemon oil ; monoterpene hydrocarbons ; monoterpene alcohols ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---This paper describes a fully automated, multidimensional, double-oven GC-GC system, developed in our laboratory. The system is based on the use of mechanical valves which allow the multitransfer of different fractions during the same GC analysis and the use of the two GC independently when the multitransfer options is not used. Pneumatic and electronic circuits permit maintenance of constant retention times in the pre-column, even for the components eluted after numerous transfers. The system has been used for the determination of the enantiomeric distribution of β-pinene, sabinene, limonene, linalol, terpinen-4-ol, and α-terpineol in lemon oils. The results obtained allowed the characterization of cold-pressed lemon oils.
    Additional Material: 3 Ill.
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  • 117
    Electronic Resource
    Electronic Resource
    Effect of Injector Conditions on the Reproducibility of Gas Chromatographic-Electron Capture Detection of Sterol Derivatives and Synthetic Pyrethroids (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 362-366 
    Details
    ISSN: 0935-6304
    Keywords: Pentafluorophenyldimethylsilyl (flophemesyl) chloride ; split and splitless injection ; derivatised sterol analysis ; synthetic pyrethroids ; injector liner activity ; gas chromatographic electron capture detection ; multidimensional gas chromatography ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 4 Ill.
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  • 118
    Electronic Resource
    Electronic Resource
    Sweeping with an Enhanced Electric Field of Neutral Analyte Zones in Electrokinetic Chromatography (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 367-372 
    Details
    ISSN: 0935-6304
    Keywords: Sweeping ; sample stacking ; micellar electrokinetic chromatography (MEKC) ; retention factor (k) ; sample matrix ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The concept of sweeping has been used in electrokinetic chromatography to explain the concentrating mechanism in micellar electrokinetic chromatography when the sample matrix is a high resistivity non-micellar aqueous solution. Theoretical and experimental studies were undertaken. It was found that the total focusing effect is brought about by the cumulative effect of sweeping and sample stacking. For better analytical results, compounds showing low to moderate retention factors (k) and compounds showing high values of k must be dissolved in low and high conductivity matrices, respectively.
    Additional Material: 4 Ill.
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  • 119
    Electronic Resource
    Electronic Resource
    Use of Isopropanol as a Modifier in a Hexane-Acetonitrile Based Mobile Phase for the Silver Ion HPLC Separation of Positional Isomers of Triacylglycerols Containing Long Chain Polyunsaturated Fatty Acids (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 357-361 
    Details
    ISSN: 0935-6304
    Keywords: Silver ion HPLC ; long chain polyunsaturated fatty acid ; isopropanol ; separation of positional isomers ; degree of unsaturation ; normal phase retention effect ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---A high resolution approach to silver ion HPLC was studied for the separation of positional isomers of triacylglycerols (TAGs) containing long chain polyunsaturated fatty acids (PUFA) such as eicosapentaenoic acid (EPA), docosahexaenoic acid (DHA), and docosapentaenoic acid (DPA) in enzymatically synthesized structured TAGs. Isopropanol was used as a novel modifier in a hexane-acetonitrile based mobile phase for silver ion HPLC. Peak identification was based on HPLC-mass spectroscopy and selectivities of lipases. Positional isomers of TAGs containing one molecule of EPA, DHA, or DPA with saturated fatty acids (FAs) such as caprylic acid and palmitic acid were separated within 13 min using a gradient of hexane-isopropanol-acetonitrile as mobile phase. TAGs containing two or more EPA, DHA, or DPA were also separated from each other within 25 min, but their positional isomers were unresolved. The retention characteristics of the TAG were found to be related to the number of carbon atoms in the FAs present in addition to the number of double bonds and their isomeric configuration. One isomer with an unsaturated FA in the sn-2 position eluted faster than the other with the unsaturated FA in the sn-1 or 3 position. Species with longer chain FAs attached to TAGs with the same degree of unsaturation eluted faster than those that have shorter chain FAs. For example, docosapentaenoylhexadecanoyloctanoin (DPA/C16/C8) was eluted faster than dioctanoyldocosapentaenoin (DPA/C8/C8).
    Additional Material: 2 Ill.
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  • 120
    Electronic Resource
    Electronic Resource
    Quantitative Determination of BTEX and Total Aromatic Compounds in Gasoline by Comprehensive Two-Dimensional Gas Chromatography (GC×GC) (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 195-200 
    Details
    ISSN: 0935-6304
    Keywords: Multi-dimensional gas chromatography ; comprehensive two-dimensional gas chromatography ; GC×GC ; BTEX ; aromatics ; reformulated gasoline ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Comprehensive two-dimensional gas chromatography (GC×GC) has been applied to the quantitative analysis of benzene, toluene, ethylbenzene, xylenes (BTEX), and all heavier aromatic compounds in gasoline. The two-dimensional chromatographic separation used volatility selection on the first-dimension column and polarity selection on the second-dimension column. In the resulting GC×GC chromatogram, aromatic species were resolved from other compound classes. Moreover, structurally related aromatics were grouped in a manner that facilitated identification and integration. The response of a flame ionization detector to each major aromatic group in gasoline was calibrated using internal standards. Quantitation produced results directly comparable with ASTM standard methods. The present GC×GC method can be expanded to analyze other gasoline components.
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    Determination of Phenolic Compounds in Artemisia capillaris (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 222-224 
    Details
    ISSN: 0935-6304
    Keywords: High-performance liquid chromatography ; Artemisia capillaris ; phenolic compounds separation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 2 Ill.
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  • 122
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    Study of the Linear Range in HPLC Analyses with UV Detection: Methodology and Experimental Application to the Influence of the Analyte UV Spectrum (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 217-221 
    Details
    ISSN: 0935-6304
    Keywords: HPLC ; UV detection ; linear range ; method validation ; Beer-Lambert law ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Determination of the linear range is one of the main concerns in validation of an HPLC analysis method. It is particularly important since single point calibration will be then used routinely. We proposed an iterative methodology to handle this problem. The idea was, at each step, to test statistically whether the following point belonged to the same regression line. The methodology was then used to evaluate quantitatively the effect on linear range of a shift in detection wavelength or of the detector bandwidth. Although experimental results were globally in accordance with spectroscopic theory, magnitudes observed were rather large. So the linear range could vary by a factor of over 2 with changes in conditions that remained within the range of current practical values. Changes in detection wavelength were limited to about fifteen nm around λmax and the detector used was considered to be representative of modern high-performance UV detectors. The question of how to take consequences in method validation into account was raised. The solution proposed recommended that the validation was undertaken in conditions as close as possible to those where the method would be conducted routinely. This means with the same instrumentation and on the product of interest for analyses.
    Additional Material: 6 Ill.
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    Determination of Green and Black Tea Composition by Capillary Electrophoresis (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 225-230 
    Details
    ISSN: 0935-6304
    Keywords: Green tea ; black tea ; composition ; stability ; capillary electrophoresis ; MEKC ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: No abstract
    Additional Material: 6 Ill.
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  • 124
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    High Performance Liquid Chromatographic Screening and Gas Chromatography-Mass Spectrometry Confirmation of Tebuthiuron Residues in Drinking Water (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 239-241 
    Details
    ISSN: 0935-6304
    Keywords: Tebuthiuron ; GC-MS ; HPLC ; drinking water ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 2 Ill.
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  • 125
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    Determination of the Specific Migration of DEHP into Food Simulants Using High Performance Liquid Chromatography (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 70-72 
    Details
    ISSN: 0935-6304
    Keywords: HPLC ; di(2-ethylhexyl) phthalate ; migration ; foods and food simulants ; PVC cling film ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 126
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    Heptakis(6-O-ethyl-2,3-O-pentyl)-β-cyclodextrin: A New Chiral Stationary Phases for Capillary GC (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 242-244 
    Details
    ISSN: 0935-6304
    Keywords: Enantioselective gas chromatography ; 6-O-ethyl-2,3-O-pentyl-β-cyclodextrin ; essential oils ; carboxylic acids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 3 Ill.
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  • 127
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    An Unexpected Molecular Imprinting Effect for a Polyaromatic Hydrocarbon, Anthracene, Using Uniform Size Ethylene Dimethacrylate Particles (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 256-260 
    Details
    ISSN: 0935-6304
    Keywords: Molecular imprinting ; PAH ; molecular recognition ; selectivity ; redox polymerization ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---A non-covalent type of molecular imprinting effect toward a polyaromatic hydrocarbon (PAH), viz. anthracene, was studied utilizing uniformly sized ethylene dimethacrylate (EDMA) polymer particles without functional host monomers. Although polymerization at 0°C initiated by a redox initiation system was expected to afford larger molecular imprinting effect due to stronger and more effective intermolecular interaction between the template and surface functional groups of the polymer, almost no imprinting effect was observed, while a much higher polymerization temperature of 70°C unexpectedly afforded a larger molecular imprinting effect for the template anthracene. In order to determine the unexpected imprinting effects observed, uniformly sized, macroporous un-imprinting EDMA polymer particles (base particles) were prepared by various polymerization techniques at different polymerization temperature as well as with different initiation systems. The careful studies proved that each kind of base polymer particle showed different molecular recognition ability, especially toward anthracene, which is depends upon the physical properties of each kind of base polymer particle. On the basis of these facts, we would propose that the potential molecular recognition ability of the un-imprinted base polymer particles is another important factor for realization of effective molecular imprinting alongside the factors reported previously.
    Additional Material: 4 Ill.
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    Determination of Amitraz in Cattle Dipping Baths by High-Performance Liquid Chromatography (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 247-249 
    Details
    ISSN: 0935-6304
    Keywords: High performance liquid chromatography-ultraviolet detection (HPLC-UV) ; Amitraz ; cattle dipping bath ; pesticide ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 2 Ill.
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    On-Line Coupled Liquid Chromatography - Gas Chromatography in the Analysis of Process Samples (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 261-264 
    Details
    ISSN: 0935-6304
    Keywords: On-line coupled LC-GC ; normal phase liquid chromatography ; process samples ; oxygenated compounds ; partially concurrent solvent evaporation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Normal phase liquid chromatography-gas chromatography was used with on-column interfacing and partially concurrent solvent evaporation in the analysis of process samples. Samples were taken from reaction mixtures, where the solvent was toluene. The analytes were oxygenated compounds: methyl isobutyrate, methyl methacrylate, methyl α-formyl isobutyrate, and methyl β-formyl isobutyrate. The analytes were transferred from LC to GC using back-flush with a solvent mixture of pentane and diethyl ether. Linearity, repeatability, and transfer efficiency were determined for the method. The method was applied in the determination of the analytes of two different process samples. The results were in good agreement with results obtained by the gas chromatographic method currently in use for the analysis of the process samples.
    Additional Material: 2 Ill.
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    An Improved Interface for Coupling Solid-Phase Microextraction (SPME) to High Performance Liquid Chromatography (HPLC) Applied to the Analysis of Explosives (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 279-282 
    Details
    ISSN: 0935-6304
    Keywords: Solid phase microextraction (SPME) ; SPME/HPLC interface ; C-8 refocusing unit ; explosives analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 2 Ill.
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    Comparison of Retention Indices of Some Explosives and Related Compounds Calculated by Different Mathematical Methods in Reversed-Phase Liquid Chromatography (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 613-618 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography ; retention index ; multiparametric least-squares adjustment ; homologous series ; nitramines ; nitroaromatics ; aminoaromatics and nitrophenols ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---In reversed phase liquid chromatography, the retention indices of some neutral and acidic explosives and related compounds (nitramines, nitroaromatics, aminoaromatics, and nitrophenols) based on the alkan-2-one, alkyl aryl ketone, and 1-nitroalkane retention index standards have been determined by the application of a new mathematical adaptation method, viz. a multiparametric least-squares regression iterative method. This method was applied to two types of columns. The first group includes six octadecyl-C18 columns with different packing materials and obtained from different manufacturers, while the second group comprises one octyl-C8 column. The retention indices have been extensively studied using either methanol-water or methanol-phosphate buffer mobile phase systems. The calculated multiparametric retention indices values were compared with those obtained by Guardino's, Grobler's, and Kovàts' methods. The influences of the concentration of the organic modifier in the mobile phase, aqueous mobile phase pH, and the column packing material on the retention indices of the explosives were also investigated. Good agreement was observed between the retention indices calculated by the use of the four mathematical methods for both neutral and acidic explosives.
    Additional Material: 4 Tab.
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    Complete Separation of Isomeric Penta- and Hexachloronaphthalenes by Capillary Gas Chromatography (1999)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 22 (1999), S. 639-643 
    Details
    ISSN: 0935-6304
    Keywords: Cyclodextrin ; Halowax ; hexachloronaphthalene ; PCN ; polychlorinated naphthalenes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 3 Ill.
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    Mixing in Stars and the Evolution of the 3He Abundance (1998)
    Springer
    Space science reviews 84 (1998), S. 199-206 
    Details
    ISSN: 1572-9672
    Keywords: Nuclear reactions ; Nucleosynthesis ; Abundances ; Stars:Evolution ; Interior ; Rotation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We first recall the observational and theoretical facts that constitute the so-called 3He problem. We then review the chemical anomalies that could be related to the destruction of 3He in red giants stars. We show how a simple consistent mechanism can lead to the destruction of 3He in low mass stars and simultaneously account for the low 12C/13C ratios and low lithium abundances observed in giant stars of different populations. This process should both naturally account for the recent measurements of 3He/H in galactic HII regions and allow for high values of 3He observed in some planetary nebulae. We propose a simple statistical estimation of the fraction of stars that may be affected by this process.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1005027519798
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  • 134
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    Raman scattering tensors of tyrosine (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 61-71 
    Details
    ISSN: 1075-4261
    Keywords: L-tyrosine ; polarized Raman spectra ; Raman tensor ; ab initio MO calculation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: Polarized Raman scattering measurements have been made of a single crystal of L-tyrosine by the use of a Raman microscope with the 488.0-nm exciting beam from an argon ion laser. The L-tyrosine crystal belongs to the space group P212121 (orthorhombic), and Raman scattering intensities corresponding to the aa, bb, cc, ab and ac components of the crystal Raman tensor have been determined for each prominent Raman band. A similar set of measurements has been made of L-tyrosine-d4, in which four hydrogen atoms on the benzene ring are replaced by deuterium atoms. The effects of NH3 → ND3 and OH → OD on the Raman spectrum have also been examined. In addition, depolarization ratios of some bands of L-tyrosine in aqueous solutions of pH 13 and pH 1 were examined. For comparison with these experimental results, on the other hand, ab initio molecular orbital calculations have been made of the normal modes of vibration and their associated polarizability oscillations of the L-tyrosine molecule. On the basis of these experimental data and by referring to the results of the calculations, discussions have been presented on the Raman tensors associated to some Raman bands, including those at 829 cm-1 (benzene ring breathing), 642 cm-1 (benzene ring deformation), and 432 cm-1 (Cα-Cβ-Cγ bending). © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 61-71, 1998
    Additional Material: 5 Ill.
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    Evidence for global mobility in the premelting of a polynucleotide from temperature-dependent Raman optical activity (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 107-111 
    Details
    ISSN: 1075-4261
    Keywords: conformational mobility ; nucleic acid dynamics ; Raman optical activity ; RNA ; temperature dependence ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: The backscattered Raman and Raman optical activity (ROA) spectra of poly(rA)-poly(rU) at 20°C and 45°C in buffered aqueous solution between 650 and 1750 cm-1 are reported. Although the intensity of the majority of the Raman bands increase by varying amounts as the temperature is raised in accordance with the well-known hypochromic effect, the reverse effect is found for the ROA signals which we attribute to thermal accessibility of a greater number of distinct conformations leading to cancellation of ROA signals. The difference ROA spectrum obtained by subtracting the spectrum recorded at 45°C from that recorded at 20°C displays a very similar sign pattern to those at both 20°C and 45°C throughout the spectral region examined. This indicates that the same average structure is maintained in this temperature range and that the thermal fluctuations are correlated through the bases, the glycosidic link, the sugar ring, and the phosphate backbone of both strands. These results indicate that ROA may be a useful new probe of the dynamics of nucleic acid in solution. © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 107-111, 1998
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    FTIR microspectroscopic study of cell types and potential confounding variables in screening for cervical malignancies (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 75-91 
    Details
    ISSN: 1075-4261
    Keywords: FTIR microspectroscopy ; cervical cancer ; leukocytes ; lymphocytes ; erythrocytes ; semen ; mucins ; fibroblasts ; thrombocytes ; bacteria ; nylon ; Candida albicans ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: FTIR microscopy was applied to the analysis of cell types and other variables present in Pap smears to ascertain the limitations of infrared spectroscopy in the diagnosis of cervical cancer and dysplasia. It was found that leukocytes, and in particular lymphocytes, have spectral features in the phophodiester region (1300-900 cm-1) suggestive of what has previously been described as changes indicative of malignancy. Endocervical cells and fibroblasts have similar spectral features to HeLa cells and consequently could also confound diagnosis. The use of ethanol as a fixative and dehydrating agent results in retention of glycogen in cervical cell types and thus minimizes spectral changes in the glycogen region due to sampling technique. Spectra of seminal fluids exhibit strong bands in the phosphodiester/carbohydrate region; however, sperm contamination should be easily detectable by the presence of a distinctive doublet at 981/968 cm-1. Erythrocyte spectra exhibit a reduction in glycogen band intensity, but can be discerned by a relatively low-intensity νs $PO^{-}_{2}$ band. Endocervical mucin spectra exhibit a reduction in glycogen bands and a very pronounced νs $PO^{-}_{2}$ band, which is similar in intensity to the corresponding band in HeLa cells. Thrombocytes have strong bands in the phosphodiester region, but thrombocytes can be discerned from other cell types by the presence of two small broad bands at 980 and 935 cm-1. Candida albicans is characterized by strong bands in the polysaccharide region which could potentially obscure diagnostic bands if C. albicans is present in large numbers. Spectra of bacteria common to the female genital tract, in general, also have strong absorptions in the polysaccharide region; however, bacterial contamination is usually minimal and would not be expected to obscure cervical cell spectra. Nylon threads and bristles from cervical sampling implements produce characteristic IR profiles which allow for easy identification. Given the number of potential confounding variables associated with cervical cytology, a multivariate statistical or neural network analysis would appear to be necessary before the implementation of FTIR technology in clinical laboratories. © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 75-91, 1998
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    Pressure-induced structural rearrangements of bovine pancreatic trypsin inhibitor studied by FTIR spectroscopy (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 209-216 
    Details
    ISSN: 1075-4261
    Keywords: high pressure ; FTIR spectroscopy ; bovine pancreatic trypsin inhibitor ; hydrogen-deuterium exchange ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: Fourier transform infrared (FTIR) spectroscopy combined with resolution enhancement techniques, second-derivative and difference spectroscopies, have been used to characterize pressure-induced changes in the structural rearrangements of bovine pancreatic trypsin inhibitor (BPTI) in D2O solution at 25.0°C. According to the observed changes in the amide I′ band up to 550 MPa, the secondary structure elements of BPTI, such as the α-helix, 310-helix, β-sheet, and β-turn, are scarcely rearranged except for the loop structure of residues of 9-17 and 36-43. The polypeptide backbone is not extensively unfolded up to 550 MPa. The minor pressure-induced structural rearrangements are completely reversible. A further increase in pressure above 1000 MPa associated with the precipitation of BPTI in D2O buffer solution induces the partial structural rearrangements of the α-helix, β-turn and/or 310-helix, and β-sheet. The polypeptide backbone of BPTI is not fully unfolded even above 1000 MPa. Most of the protected backbone amide protons involved in the β-sheet remain intact in the pressure range where BPTI is not precipitated, while those involved in the α-helix and β-turn and/or 310-helix are exchanged with solvent deuterons. The protected backbone amide protons located near the surface regions are more easily exchanged with solvent deuterons by application of high pressure than those involved in the core. © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 209-216, 1998
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    The binding of biotin analogues by streptavidin: A Raman spectroscopic study (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 197-208 
    Details
    ISSN: 1075-4261
    Keywords: Raman spectroscopy ; protein-ligand interactions ; streptavidin complexes ; biotin analogues ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: Raman spectra of anhydrous complexes of streptavidin (Strep) with biotin (Bio) and some Bio analogues [Biotin methyl ester (MEBio), desthiobiotin (DEBio), 2′-iminobiotin (IMBio), and diaminobiotin (DABio)] were recorded. The vibrational results indicate that the interaction with some of these ligands is able to modify the overall structure of the protein and this binding results in a decrease in the βsheet content and an increase in the α-helix content. To further confirm the conformational changes of the protein structure due to Bio analogue binding, the curve-fitting analysis of the amide I Raman band of neat Strep and of the complexes were performed. The intensity ratio of the components due to the β-sheet and α-helix conformations decreased in the Strep-MEBio, Strep-IMBio (pH 11), and Strep-Bio systems, whereas in all the other systems the changes were not significant. This behavior differs from that of Avi bound to the same ligands and suggests that Strep and Avi differ in their binding selectivity. A good correlation was found between the secondary structure percentages of the Avi and of the Strep complexes and ΔG°. On the basis of this linear relationship, the vibrational results allow for an acceptable evaluation of the dissociation constants of the Strep complexes, not previously reported in the literature. The present results indicate a correlation between the type of interaction and the effects of the protein-substrate bonding on the overall structure of the proteins. The amino acid residues in the binding site appear to be positioned in a such a way as to provide a precise fit of Bio. Even slight change in the substrate structure causes a weakness in the strength of the binding. The vibrational results confirm that both the imidazolidinone and the thiophan rings are important in the Strep-Bio interactions, but the former is more responsible for the high affinity of the binding. One of the Tyr residues is hydrogen bound with the ureido ring and another Tyr could be involved in the binding pocket. Trp residues do not directly bind the ligand and probably stabilize other binding site residues which in turn interact directly with Bio. © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 197-208, 1998
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    Vibrational study of phosphate modes in GDP and GTP and their interaction with magnesium in aqueous solution (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 219-227 
    Details
    ISSN: 1075-4261
    Keywords: guanosine 5′-diphosphate ; guanosine 5′-triphosphate ; magnesium ; vibrational spectroscopy ; Raman spectroscopy ; FTIR ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: Raman and infrared spectra were examined for guanosine 5′-diphosphate (GDP) and guanosine 5′-triphosphate (GTP) in aqueous solution. The vibrational modes were assigned on the basis of isotopic frequency shifts and relative intensities in the Raman and infrared spectra. The observed frequency shifts on 18O isotope labeling made it possible to identify the bands from each phosphate group (α, β, γ). Frequency shifts were observed as Mg2+ complexes with GDP and GTP. The results suggested that Mg2+ binds to GDP in a bidentate manner to the α, β P · · O bonds and in a tridentate manner to the α, β and γ P · · O bonds of Mg·GTP. The results indicate that structure of Mg2+ coordinated to GTP in aqueous solution differs somewhat to that found for Mg·ATP. © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 219-227, 1998
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    Surface structure of human mucin using X-ray photoelectron spectroscopy (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 257-266 
    Details
    ISSN: 1075-4261
    Keywords: X-ray photoelectron spectroscopy ; surface analysis ; MUC1 mucin ; structure ; glycosylation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: X-ray photoelectron spectroscopy (XPS) is a surface sensitive analytical technique that measures the binding energy of electrons in atoms and molecules on the surface of a material. XPS was used to determine the distribution of the oligosaccharide side chains in the glycoprotein, MUC1 mucin. Low-resolution XPS spectra provided elemental composition of MUC1 mucin (fully glycosylated), mucin polypeptide (nonglycosylated), and carbohydrates found in mucin. The nitrogen content of MUC1 mucin was determined to be intermediate between the mucin polypeptide and the carbohydrates. Assuming a uniform distribution of carbohydrate on MUC1 mucin, the average thickness of the carbohydrate layer was calculated to be 4.9 nm using the low-resolution N 1s signals. High-resolution XPS spectra give detailed information about the chemical bonding of the surface molecules. Calculations based on the high-resolution O 1s spectra showed a carbohydrate thickness of 6.6 nm. These experimentally determined values agree reasonably well with an estimated 5 nm of carbohydrate thickness from a simple model which assume that the core protein is a rodlike molecule approximately 5 nm in diameter. Although the carbohydrate coating on the MUC1 mucin appears to be thick enough to cover the core protein entirely, fully glycosylated breast milk MUC1 mucin is susceptible to proteolytic digestion without removal of any oligosaccharide side chain, suggesting areas of exposed core protein. A possible explanation is that the oligosaccharide side chains may form patches of carbohydrate along the core protein with regions of exposed core protein. © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 257-266, 1998
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    On the use of ultraviolet resonance Raman intensities to elaborate molecular force fields: Application to nucleic acid bases and aromatic amino acid residues models (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 379-393 
    Details
    ISSN: 1075-4261
    Keywords: molecular force field ; resonance Raman intensities ; aromatic amino acids ; nucleic acid bases ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: Normal modes analyses for different molecules with biological interest have been performed and checked via the calculation of resonance Raman intensities. For this purpose, molecular orbital calculations were used to determine bond order changes in the lowest-lying electronic transitions. These bond order changes were used to calculate resonance Raman intensities in order to obtain correct vibrational assignments and reliable force fields. © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 379-393, 1998
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    Resonance Raman spectroscopic study of the caa3 oxidase from Thermus thermophilus (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. 365-377 
    Details
    ISSN: 1075-4261
    Keywords: resonance Raman ; Thermus thermophilus ; oxidase ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: The terminal caa3 oxidase of Thermus thermophilus has been studied by resonance Raman spectroscopy. Using different excitation wavelengths in the Soret band region, it was possible to disentangle the resonance Raman spectra of the fully oxidized and fully reduced state in terms of the component spectra of the individual hemes a, a3, and c. For the heme a and a3 groups, the spectra reveal only minor differences compared to those of beef heart cytochrome c oxidase attributable to subtle modifications of the heme environment. These differences are not more pronounced than those between the oxidases from beef heart and Paracoccus denitrificans confirming the view that this oxidase of Th. thermophilus is a typical member of the aa3 oxidase superfamily. The heme c component spectra display far-reaching similarities with those of c-type cytochromes which serve as mobile electron carriers in the respiratory chain. These results imply that caa3 oxidase represents an integrated version of the noncovalent redox complex between cytochrome c and cytochrome c oxidase in higher organisms. On the other hand, the structural changes of cytochrome c in the noncovalent complex have no counterpart in the heme c component of the caa3 oxidase indicating a specific cytochrome c binding site for the mitochondrial enzyme. © 1998 John Wiley & Sons, Inc. Biospectroscopy 4: 365-377, 1998
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    Special issue on “hot topics” from the ECSBM'97 conference (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Biospectroscopy 4 (1998), S. S1 
    Details
    ISSN: 1075-4261
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Physics
    Notes: No abstract.
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  • 144
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    Octree partitioning of hybrid grids for parallel adaptive viscous flow simulations (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 57-78 
    Details
    ISSN: 0271-2091
    Keywords: parallel processing ; domain partitioning ; hybrid grids ; grid adaptation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A parallel finite volume method for the Navier-Stokes equations with adaptive hybrid prismatic/tetrahedral grids is presented and evaluated in terms of parallel performance. A new method of domain partitioning for complex 3D hybrid meshes is also presented. It is based on orthogonal bisection of a special octree corresponding to the hybrid mesh. The octree is generated automatically and can handle any type of 3D geometry and domain connectivity. One important property of the octree-based partitioning that is exploited is the octree's ability to yield load-balanced partitions that follow the shape of the geometry. This biasing of the octree results in a reduced number of grid elements on the interpartition boundaries and thus fewer data to communicate among processors. Furthermore, the octree-based partitioning gives similar quality of partitions for very different geometries, while requiring minimal user interaction and little computational time. The partitioning method is evaluated in terms of quality of the subdomains as well as execution time. Viscous flow simulations for different geometries are employed to examine the effectiveness of the octree-based partitioning and to test the scalability of parallel execution of the Navier-Stokes solver and hybrid grid adapter on two different parallel systems, the Intel Paragon and the IBM SP2. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 17 Ill.
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  • 145
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    Second-order model for free surface convection and interface reconstruction (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 79-100 
    Details
    ISSN: 0271-2091
    Keywords: volume-of-fluid method ; free surface flows ; second-order model ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: To improve the numerical analysis of free surface convection and interface reconstruction, both first- and second-order algorithms are developed based on the volume-of-fluid method. The methodology applied to the second-order model is to define the second-order linear curve having both face slopes as near horizontal as possible while satisfying the cell's defined volume fraction.The second-order method is compared with the FLAIR method and the first-order method through simulation of the convection for various sizes of circular liquid shapes and solitary waves. For small curvature of the free surface, e.g. circles with large diameter, linear methods such as the FLAIR method and the first-order method show relatively good predictions. However, for large-curvature configurations, e.g. circles with relatively small diameter or solitary waves, the linear approach shows large distortion of the free surface. In contrast, the second-order model always shows powerful prediction capabilities of free surface convection. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 17 Ill.
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  • 146
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    On Riemann-problem-based methods for detonations in solid energetic materials (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 101-121 
    Details
    ISSN: 0271-2091
    Keywords: Riemann solvers ; Eulerian schemes ; detonations ; shock tracking ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper compares several high-resolution schemes for the computation of detonation waves in solid explosives. The essential difficulty in comparison with the usual application domain of these schemes is due to the complexity and variety of the equations of state which are used. The HLLC Riemann solver is used in the context of an Eulerian MUSCL scheme and in conjunction with a shock-tracking scheme. The motivation and justification for the various choices in the building of these schemes are discussed. The accuracy of both schemes, full Eulerian and shock-tracking variant, is clearly demonstrated. In addition, the validity of the results is shown. For one-dimensional applications the shock-tracking scheme is very accurate and relatively simple. For multidimensional applications it is recommended that the full Eulerian version be used. © 1998 John Wiley & Sons, Ltd.
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    An approach for unsteady lifting-line time-marching numerical computation (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 177-197 
    Details
    ISSN: 0271-2091
    Keywords: unsteady flow ; lifting-line ; numerical computation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents the basis of a computational time-marching approach, for large-aspect ratio lifting systems submitted to unsteady motions, using the lifting-line concept. When engineering requires such an approach, quasi-steady ones are currently encountered, which are based on Prandtl's lifting-line approach for steady flows. The results of recent theoretical works on the unsteady lifting-line, based on the matched asymptotic expansion technique, allow one to improve, on sound theoretical foundations, this quasi-steady approach. The proposed approach solves a first-order approximation of the unsteady outer problem for the time-evolution of the spanwise circulation distribution along the lifting-line. It introduces, in the same kind of process as Prandtl's one, for each span section, an unsteady two-dimensional description of the aerofoil behaviour together with a formulation for the three-dimensional unsteady induced velocity on the lifting-line. The approach's validity is examined through a simple numerical implementation for three wing motion cases. Considering the numerical results it produces, it can be stated that the unsteady lifting-line model implementation can be considered as time-consistent, whereas the quasi-steady one cannot. Furthermore, the approach presented here allows large time steps, even for very unsteady wing motions, and compares favourably with some classical results of R. T. Jones. © 1998 John Wiley & Sons, Ltd.
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    A numerical study of turbulent line puffs via the renormalization group (RNG) k-∊ model (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 217-247 
    Details
    ISSN: 0271-2091
    Keywords: puffs and thermals ; turbulence modelling ; jets and plumes ; environmental fluid mechanics ; vortex flow ; added mass ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The time evolution of a line puff, a turbulent non-buoyant element with significant momentum, is studied using the renormalization group (RNG) k-∊ model. The numerical results show that the puff motion is characterized by a vortex pair flow; the computed flow details and scalar mixing characteristics can be described by self-similar relations beyond a dimensionless time of around 30. The added mass coefficient of the puff motion is found to be approximately unity. The predicted puff flow and mixing rate are substantially similar to those obtained from the standard k-∊ model and are well supported by experimental data. The computed scalar field reveals significant secondary concentration peaks trailing behind in the wake of the puff. The present results suggest that the overall mixing rate of a puff is primarily determined by the large-scale motion and that streamline curvature probably plays a minor role. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 12 Ill.
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    A stable algorithm for Reynolds stress turbulence modelling with applications to rectilinear and circular tidal flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 251-280 
    Details
    ISSN: 0271-2091
    Keywords: turbulence modelling ; eddy viscosity ; second-moment closure ; tidal flows ; finite volume ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper employs one-point, linear eddy viscosity and differential second-moment (DSM) turbulence closures to predict the turbulent characteristics of both rectilinear and circular tidal flows. The numerical scheme is based on a finite volume approach applied to a non-staggered grid such that all flow variables are stored at one and the same set of nodes. Numerical stability is maintained through the implementation of apparent viscosities and source term linearization, which are essential if eddy viscosity terms are absent. A stable algorithm is devised for the Reynolds stresses which includes a non-linear velocity smoothing in order to stabilise the numerical scheme during flow reversal and relaminarization. Favourable agreement with the experimental rectilinear tidal data of Schröder (Tech. Rep. GK55 87/E/16, GKSS-Forshungszentrum Geesthacht, 1983) and McClean (Turbulence and Sediment Transport Measurements in a North Sea Tidal Inlet (the Jade), Springer, New York, 1987, p. 436) is reported. Numerical calculations of circular tidal flows are also presented which were motivated by the preliminary investigations of Davies and Jones (Int. j. numer. meth. fluids,12, 17 (1991)) and Davies (Continental Shelf. Res., 11, 1313 (1991)), who employed the one-equation, k-l, eddy viscosity turbulence model to simulate rectilinear and circular tidal flows. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 9 Ill.
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    Computation of buoyancy-driven flow in an eccentric centrifugal annulus with a non-orthogonal collocated finite volume algorithm (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 323-343 
    Details
    ISSN: 0271-2091
    Keywords: mixed convection ; finite volume algorithm ; eccentricity ; Nusselt number ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A computational study is performed on two-dimensional mixed convection in an annulus between a horizontal outer cylinder and a heated, rotating, eccentric inner cylinder. The computation has been done using a non-orthogonal grid and a fully collocated finite volume procedure. Solutions are iterated to convergence through a pressure correction scheme and the convection is treated by Van Leer's MUSCL scheme. The numerical procedure adopted here can easily eliminate the ‘Numerical leakage’ phenomenon of the mixed convection problem whereby strong buoyancy and centrifugal effects are encountered in the case of a highly eccentric annulus. Numerical results have been obtained for Rayleigh number Ra ranging from 7×103 to 107, Reynolds number Re from 0 to 1200 and Prandtl number Pr from 0.01 to 7. The mixed rotation parameter σ (=Ra/PrRe2) varies from ∞ (pure natural convection) to 0.01 with various eccentricities ε. The computational results are in good agreement with previous works which show that the mixed convection heat transfer characteristics in the annulus are significantly affected by σ and ε. The results indicate that the mean Nusselt number Nu increases with increasing Ra or Pr but decreases with increasing Re. In the case of a highly eccentric annulus the conduction effect becomes predominant in the throat gap. Hence the crucial phenomenon on whereby Nu first decreases and then increases can be found with increasing eccentricity. © 1998 John Wiley & Sons, Ltd.
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    On the use of adaptive hierarchical meshes for numerical simulation of separated flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 303-322 
    Details
    ISSN: 0271-2091
    Keywords: hierarchical grids ; quadtrees ; adaptive remeshing ; separated flows ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper describes the use of adaptive hierarchical grids to predict incompressible separated flow at low Reynolds number. The grids consist of a quadtree system of hierarchical Cartesian meshes which are generated by recursive subdivision about seeding points. The governing equations are discretized in collocated primitive variable form using finite volumes and solved using a pressure correction scheme. The mesh is locally adapted at each time step, with panel division or removal dependent on the vorticity magnitude. The resulting grids have fine local resolution and are economical in array size. Results are presented for unidirectional, impulsively started flow past a circular and a square cylinder at various Reynolds numbers up to 5000 and 250 respectively. It is clear that hierarchical meshes may offer gains in efficiency when applied to complex flow domains or strongly sheared flows. However, as expected, the stepped approximation to curved boundaries resulting from the Cartesian quadtree representation adversely affects the accuracy of the results for flow past a circular cylinder. © 1998 John Wiley & Sons, Ltd.
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  • 152
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    Direct numerical simulation of the amplification of a 2D temporal disturbance in plane Poiseuille flow (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 443-457 
    Details
    ISSN: 0271-2091
    Keywords: direct numerical simulation ; 2D temporal disturbance ; plane Poiseuille flow ; finite difference method ; transient non-linear equation ; stream-function-vorticity equation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A direct numerical scheme is developed to study the temporal amplification of a 2D disturbance in plane Poiseuille flow. The transient non-linear Navier-Stokes equations are applied in a region of wavelength moving with the wave propagation speed. The complex amplitude involved in the perturbation functions is considered as the initial input of the non-linear stability equations. In this study a fully implicit finite difference scheme with five points in the flow direction and three points in the normal direction is developed so that numerical simulation of the amplification of a two-dimensional temporal disturbance in plane Poiseuille flow can be investigated. The growth and decay of the disturbance with time are presented and neutral stability curves which are in good agreement with existing solutions can be determined. The critical conditions as a function of the amplitude A0 of the disturbance are presented. Fixing the wavelength, the Navier-Stokes equations are solved up to Re=10,000 a friction factor increasing with Reynolds number is observed. The 2D non-linear behaviour of the streamfunction, vorticity and velocity components at Re=10,000 are also exhibited. © 1998 John Wiley & Sons, Ltd.
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    Dynamic simulation of free surfaces in capillaries with the finite element method (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 485-495 
    Details
    ISSN: 0271-2091
    Keywords: capillarity ; free surface ; finite elements ; validation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The mathematical formulation of the dynamics of free liquid surfaces including the effects of surface tension is governed by a non-linear system of elliptic differential equations. The major difficulty of getting unique closed solutions only in trivial cases is overcome by numerical methods. This paper considers transient simulations of liquid-gas menisci in vertical capillary tubes and gaps in the presence of gravity. Therefore the CFD code FIDAP 7.52 based on the Galerkin finite element method (FEM) is used. Calculations using the free surface model are presented for a variety of contact angles and cross-sections with experimental and theoretical verification. The liquid column oscillations are compared for numerical accuracy with a mechanical mathematical model, and the sensitivity with respect to the node density is investigated. The efficiency of the numerical treatment of geometric non-trivial problems is demonstrated by a prismatic capillary. Present restrictions limiting efficient transient simulations with irregularly shaped calculational domains are stated. © 1998 John Wiley & Sons, Ltd.
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    A mixed finite element/finite volume approach for solving biodegradation transport in groundwater (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 533-556 
    Details
    ISSN: 0271-2091
    Keywords: mixed finite elements ; finite volumes ; groundwater flow and transport ; biodegradation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical model for the simulation of flow and transport of organic compounds undergoing bacterial oxygen- and nitrate-based respiration is presented. General assumptions regarding microbial population, bacteria metabolism and effects of oxygen, nitrogen and nutrient concentration on organic substrate rate of consumption are briefly described. The numerical solution techniques for solving both the flow and the transport are presented. The saturated flow equation is discretized using a high-order mixed finite element scheme, which provides a highly accurate estimation of the velocity field. The transport equation for a sorbing porous medium is approximated using a finite volume scheme enclosing an upwind TVD shock-capturing technique for capturing concentration-unsteady steep fronts. The performance and capabilities of the present approach in a bio-remediation context are assessed by considering a set of test problems. The reliability of the numerical results concerning solution accuracy and the computational efficiency in terms of cost and memory requirements are also estimated. © 1998 John Wiley & Sons, Ltd.
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    A fast algorithm to solve viscous two-phase flow in an axisymmetric rocket nozzle (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 501-517 
    Details
    ISSN: 0271-2091
    Keywords: Multiphase ; turbulent ; finite volumes ; structured grids ; compressible flows ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerically fast algorithm has been developed to solve the viscous two-phase flow in an axisymmetric rocket nozzle. A Eulerian-Eulerian approach is employed in the computation to couple the gas-particle flow. Turbulence closure is achieved using a Baldwin-Lomax model. The numerical procedure employs a multistage time-stepping Runge-Kutta scheme in conjunction with a finite volume method and is made computationally fast for the axisymmetric nozzle. The present numerical scheme is applied to compute the flow field inside JPL and AGARD nozzles. © 1998 John Wiley & Sons, Ltd.
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    Non-singular direct formulation of boundary integral equations for potential flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 627-635 
    Details
    ISSN: 0271-2091
    Keywords: arbitrary-order boundary element method ; non-singular formulation ; potential problems ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents a general direct integral formulation for potential flows. The singularities of Green's functions are desingularized theoretically, using a subtracting and adding back technique, so that Gaussian quadrature or any other numerical integration methods can be applied directly to evaluate all the integrals without any difficulty. When high-order quadrature formulas are applied globally, the number of unknowns can be reduced. Interpolation functions are not necessary for unknown variables in the present paper. Therefore, the present method is much simpler and more efficient than the conventional one. Several numerical examples are calculated and compared satisfactorily with analytical solutions or published results. © 1998 John Wiley & Sons, Ltd.
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    Finite element analysis of flow, heat transfer, and free interfaces in an electron-beam vaporization system for metals (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 637-655 
    Details
    ISSN: 0271-2091
    Keywords: liquid flow ; energy transport ; electron-beam ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical analysis is made of the liquid flow and energy transport in a system to evaporate metals. The energy from an electron-beam heats an axisymmetric metal disk supported by a water-cooled platform. Metal evaporates from the surface of a hot pool of liquid which is surrounded by a shell of its own solid. Flow in the pool is strongly driven by temperature-induced buoyancy and capillary forces, and is located in the transition region between laminar and turbulent flow. The evaporation rate is strongly influenced by the locations of the free boundaries. A modified finite element method is used to calculate the steady state flow and temperature fields coupled with the interface locations. The mesh is structured with spines that stretch and pivot as the interfaces move. The discretized equations are arranged in an ‘arrow’ matrix and are solved using the Newton-Raphson method. The electron-beam power and platform contact resistance are varied for cases involving the evaporation of aluminum. The results reveal the interaction of liquid flow, heat transfer and free interfaces. © 1998 John Wiley & Sons, Ltd.
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    Computation of viscoelastic cable coating flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 697-712 
    Details
    ISSN: 0271-2091
    Keywords: viscoelastic ; boundary conditions ; tube tooling ; cable-coating ; finite elements ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A viscoelastic analysis is presented for model tube tooling, draw-down and combined geometry flows encountered in the cable coating industries. The work investigates the development of stress fields and studies the effect of varying entry flow stress boundary conditions. The analysis takes into account tube tooling and draw-down flow sections individually, and in combination. The flow behaviour of cable-coating grade low density polyethylene is studied assuming a viscoelastic, isothermal flow, and employing a Taylor-Petrov-Galerkin finite element scheme with an exponential Phan-Thien-Tanner constitutive model. © 1998 John Wiley & Sons, Ltd.
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    A numerical simulation of hydrodynamic forces of ground-effect problem using Lagrange's equation of motion (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 725-747 
    Details
    ISSN: 0271-2091
    Keywords: unsteady two-body interaction ; potential flow theory ; boundary-integral method ; Lagrange's equation of motion ; generalized Taylor's formula ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: On the basis of the potential flow theory, Lagrange's equation of motion is used to study the unsteady ground-effect problem. The forces and moments acting on the moving body are solved in terms of the derivatives of added masses in which the generalized Taylor's formulae are applied. The singular integral equations used to solve the surface source intensities and their derivatives are regularized by the Gauss flux theorem and are therefore amenable to the direct use of the Gaussian quadrature formula. In illustration, the condition of a prolate spheroid moving in the fore-and-aft direction at constant speed past a flat ground with a protrusion is considered. The hydrodynamic forces and moments acting on the moving spheroid are investigated systematically by varying the size of the protrusion and the cruising height of the spheroid. © 1998 John Wiley & Sons, Ltd.
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    TVD schemes for open channel flow (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 791-809 
    Details
    ISSN: 0271-2091
    Keywords: open channel ; subcritical and supercritical flows ; TVD schemes ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The Saint Venant equations for modelling flow in open channels are solved in this paper, using a variety of total variation diminishing (TVD) schemes. The performance of second- and third-order-accurate TVD schemes is investigated for the computation of free-surface flows, in predicting dam-breaks and extreme flow conditions created by the river bed topography. Convergence of the schemes is quantified by comparing error norms between subsequent iterations. Automatically calculated time steps and entropy corrections allow high CFL numbers and smooth transition between different conditions. In order to compare different approaches with TVD schemes, the most accurate of each type was chosen. All four schemes chosen proved acceptably accurate. However, there are important differences between the schemes in the occurrence of clipping, overshooting and oscillating behaviour and in the highest CFL numbers allowed by a scheme. These variations in behaviour stem from the different orders and inherent properties of the four schemes. © 1998 John Wiley & Sons, Ltd.
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    An efficient operator splitting scheme for three-dimensional hydrodynamic computations (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 771-789 
    Details
    ISSN: 0271-2091
    Keywords: three-dimensional numerical method ; hybrid method ; splitting method ; Eulerian-Lagrangian method ; shallow water equations ; sigma co-ordinate transformation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A new efficient numerical method for three-dimensional hydrodynamic computations is presented and discussed in this paper. The method is based on the operator splitting method and combined with Eulerian-Lagrangian method, finite element method and finite difference method. To increase the efficiency and stability of the numerical solutions, the operator splitting method is employed to partition the momentum equations into three parts, according to physical phenomena. A time step is divided into three time substeps. In the first substep, advection and Coriolis force are solved using the explicit Eulerian-Lagrangian method. In the second substep, horizontal diffusion is approximated by implicit FEM in each horizontal layer. In the last substep, the continuity equation is solved by implicit FEM, and vertical diffusion and pressure gradient are discretized by implicit FDM in each nodal column. The stability analysis shows that this method is unconditionally stable. A number of numerical experiments have been performed. The results simulated by the present scheme agree well with analytical solutions and the other documented model results. The method is efficient for 3D shallow water flow computations and fully fits complicated configurations. © 1998 John Wiley & Sons, Ltd.
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    Numerical modelling of thermal radiation absorption during the dispersion of dense gas clouds in the atmosphere (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 837-850 
    Details
    ISSN: 0271-2091
    Keywords: dense gas dispersion ; radiation absorption ; discrete transfer method ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical model is presented for the prediction of thermal radiation absorption in dense gas clouds during accidental release in the atmosphere. The model is based on the discrete transfer method (DT method) that was originally developed for modelling radiation in combustion chambers. The radiation model assumes a number of representative rays of predetermined orientation fired from each of the domain boundaries. Each ray is traced through the domain elements until reaching another boundary where it is terminated. Radiation sources are calculated for each element by performing an energy balance across each element for each ray passing through it. The energy sources recovered are fed into the finite element flow solver for every time step in the energy equation. The model proved accurate, and memory and computer time efficient. It showed that accounting for radiation effects lead to improved predictions. It also showed that in certain scenarios, radiation effects could be predominant. © 1998 John Wiley & Sons, Ltd.
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    A mixed galerkin method for computing the flow between eccentric rotating cylinders (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 877-885 
    Details
    ISSN: 0271-2091
    Keywords: B-spline basis ; Galerkin method ; Gauss-Newton method ; mixed formulation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A mixed Galerkin technique with B-spline basis functions is presented to compute two-dimensional incompressible flow in terms of the primitive variable formulation. To circumvent the Babuska-Brezzi stability criterion, the artificial compressibility formulation of the equation of mass conservation is employed. As a result, the diagonal components of the matrix form in the governing equations are not singular. The B-spline basis is used because it is superior to other splines in providing computer solutions to fluid flow problems. One of the advantages of the B-spline basis is that it has excellent approximation properties. Numerical examples of applications of the mixed formulation are presented to demonstrate the convergence characteristics and accuracy of the present formulation. © 1998 John Wiley & Sons, Ltd.
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    A semi-coarsening strategy for unstructured multigrid based on agglomeration (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 927-957 
    Details
    ISSN: 0271-2091
    Keywords: multigrid methods ; finite elements ; finite volumes ; semi-coarsening ; numerical analysis ; turbulent flows ; compressible flows ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Extending multigrid concepts to the calculation of complex compressible flow is usually not straightforward. This is especially true when non-embedded grid hierarchies or volume agglomeration strategies are used to construct a gradation of unstructured grids. In this work, a multigrid method for solving second-order PDE's on stretched unstructured triangulations is studied. The finite volume agglomeration multigrid technique originally developed for solving the Euler equations is used (M.-H. Lallemand and A. Dervieux, in Multigrid Methods, Theory, Applications and Supercomputing, Marcel Dekker, 337-363 (1988)). First, a directional semi-coarsening strategy based on Poisson's equation is proposed. The second-order derivatives are approximated on each level by introducing a correction factor adapted to the semi-coarsening strategy. Then, this method is applied to solve the Poisson equation. It is extended to the 2D Reynolds-averaged Navier-Stokes equations with appropriate boundary treatment for low-Reynolds number turbulent flows. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 32 Ill.
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    Parallel finite element computation of unsteady incompressible flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 17-37 
    Details
    ISSN: 0271-2091
    Keywords: incompressible Navier-Stokes ; parallel finite element method ; Galerkin approximation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A parallel semi-explicit iterative finite element computational procedure for modelling unsteady incompressible fluid flows is presented. During the procedure, element flux vectors are calculated in parallel and then assembled into global flux vectors. Equilibrium iterations which introduce some ‘local implicitness’ are performed at each time step. The number of equilibrium iterations is governed by an implicitness parameter. The present technique retains the advantages of purely explicit schemes, namely (i) the parallel speed-up is equal to the number of parallel processors if the small communication overhead associated with purely explicit schemes is ignored and (ii) the computation time as well as the core memory required is linearly proportional to the number of elements. The incompressibility condition is imposed by using the artificial compressibility technique. A pressure-averaging technique which allows the use of equal-order interpolations for both velocity and pressure, this simplifying the formulation, is employed. Using a standard Galerkin approximation, three benchmark steady and unsteady problems are solved to demonstrate the accuracy of the procedure. In all calculations the Reynolds number is less than 500. At these Reynolds numbers it was found that the physical dissipation is sufficient to stabilize the convective term with no need for additional upwind-type dissipation. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 16 Ill.
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    A three-dimensional simulation of a steady approach flow past a circular cylinder at low Reynolds number (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 1003-1022 
    Details
    ISSN: 0271-2091
    Keywords: steady approach flow ; low Reynolds numbers ; 3D simulation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The three-dimensional (3D) unsteady viscous wake of a circular cylinder exposed to a steady approach flow is calculated using a fractional-step finite-difference/spectral-element method. The calculated flow fields at Reynolds numbers of 100 (2D) and 200 (3D) are examined in detail. The flow field at Re = 100 is 2D as expected, while the flow field at Re = 200 has distinct 3D features, with spanwise wavelengths of about 3.75 cylinder diameters. The calculated results produce drag and lift coefficients and Strouhal numbers that agree extremely well with the experimental values. These 3D values at Re = 200 are in better agreement with experimental values than the results of a 2D calculation at Re = 200, which is expected. © 1998 John Wiley & Sons, Ltd.
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    A numerical investigation of flow past a bluff body using three-state anemometry (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 1023-1038 
    Details
    ISSN: 0271-2091
    Keywords: three-state anemometry ; velocity field ; particle motion equation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An application of a new flow measurement technique is described which allows for the non-intrusive simultaneous measurement of flow velocity, density, and viscosity. The viscosity information can be used to derive the flow field temperature. The combination of the three measured variables and the perfect-gas law then leads to an estimate of the flow field thermodynamic pressure. Thus, the instantaneous state of a flow field can be completely described. Three-state anemometry (3SA), a derivative of particle image velocimetry (PIV), which uses a combination of three monodisperse sizes of styrene seeding particles is proposed. A marker seeding is chosen to follow the flow as closely as possible, while intermediate and large seeding populations provide two supplementary velocity fields, which are also dependent on fluid density and viscosity. A simplified particle motion equation, aimed at turbomachinery applications, is then solved over the whole field to provide both density and viscosity data. The three velocity fields can be separated in a number of ways. The simplest and that proposed in this paper is to dye the different populations and view the region of interest through interferometric filters. The two critical aspects needed to enable the implementation of such a technique are a suitable selection of the diameters of the particle populations, and the separation of the velocity fields. There has been extensive work on the seeding particle behaviour which allows an estimate of the suitable particle diameters to be made. A technique is described in this paper to allow the separation of particles in a range of micrometer sized velocity fields through fluorescence (separation through intensity also being possible). Some preliminary results by direct numerical simulation (DNS) of a 3SA image are also presented. The particle sizes chosen were 1 μm and 5 μm, tested on the near-wake flow past a cylinder to investigate viscosity only, assuming uniform flow density. The accuracy of the technique, derived from simulations of swirling flows, is estimated as 0.5% RMS for velocity, 2% RMS for the density and viscosity, and 4% RMS for the temperature estimate. © 1998 John Wiley & Sons, Ltd.
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    Adaptive hybrid (prismatic-tetrahedral) grids for incompressible flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 1085-1105 
    Details
    ISSN: 0271-2091
    Keywords: adaptive ; hybrid grids ; incompressible ; Navier-Stokes ; finite volume ; pressure correction ; 3-D ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Hybrid grids consisting of prisms and tetrahedra are employed for the solution of the 3-D Navier-Stokes equations of incompressible flow. A pressure correction scheme is employed with a finite volume-finite element spatial discretization. The traditional staggered grid formulation has been substituted with a collocated mesh approach which uses fourth-order artificial dissipation. The hybrid grid is refined adaptively in local regions of appreciable flow variations. The scheme operations are performed on an edge-wise basis which unifies treatment of both types of grid elements. The adaptive method is employed for incompressible flows in both single and multiply-connected domains. © 1998 John Wiley & Sons, Ltd.
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    Validation of turbulence models in a simulated air-conditioning unit (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 199-215 
    Details
    ISSN: 0271-2091
    Keywords: air-conditioning unit ; k-∊ model ; Reynolds stress model ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Details are given of a study to obtain experimental data in an idealized environment for the purpose of evaluating the corresponding computational predictions and which supplement parallel measurements made in actual packaged air-conditioning units. The system consisted of a purpose-built low-speed wind tunnel with a working section constructed to reproduce particular features of the real units. In the experiment, both the mean velocity profiles and turbulence properties of the flow are obtained from triple-hot-wire anemometry measurements. A numerical model, based on finite volume methodology, was used to obtain the solution of the Reynolds-averaged Navier-Stokes equations for incompressible isothermal flow. The Reynolds stress terms in the equations are calculated using the standard k-∊ model and second-moment closure (Reynolds stress) models. The accuracy of the two models was evaluated against the experimental measurements made 10 mm downstream of a baffle. The results show that the standard k-∊ model gave the better agreement except in regions of strong recirculation. © 1997 John Wiley & Sons, Ltd.
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    A solution-adaptive mesh procedure for predicting confined explosions (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 235-247 
    Details
    ISSN: 0271-2091
    Keywords: confined explosions ; risk assessment ; CFD ; adaptive mesh refinement ; multiple obstacles ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Explosion hazards constitute a significant practical problem for industry. In response to the need for better-resolved predictions for confined explosions, and particularly with a view to advancing safety cases for offshore oil and gas rigs, an existing unstructured, adaptive mesh, finite volume Reynolds-averaged Navier-Stokes computational fluid dynamics code (originally developed to handle non-combusting turbomachinery flows) has been modified to include a one-equation, eddy break-up combustion model. Two benefits accrue from the use of unstructured, solution-adaptive meshes: first, great geometrical flexibility is possible; second, automatic mesh adaptation allows computational effort to be focused on important or interesting areas of the flow by enhancing mesh resolution only where it is required. In the work reported here, the mesh was adaptively refined to achieve flame front capture, and it is shown that this results in a 10%-33% CPU saving for two-dimensional calculations and a saving of between 57% and 70% for three-dimensional calculations. The geometry of the three-dimensional calculations was relatively simple, and it may be expected that the use of unstructured meshes for truly complex geometries will result in CPU savings sufficient to allow an order-of-magnitude increase in either complexity or resolution. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 3 Ill.
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    Algebraic multigrid methods for the solution of the Navier-Stokes equations in complicated geometries (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 281-301 
    Details
    ISSN: 0271-2091
    Keywords: Navier-Stokes equations ; SIMPLE algorithm ; algebraic multigrid methods ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The application of standard multigrid methods for the solution of the Navier-Stokes equations in complicated domains causes problems in two ways. First, coarsening is not possible to full extent since the geometry must be resolved by the coarsest grid used. Second, for semi-implicit time-stepping schemes, robustness of the convergence rates is usually not obtained for convection-diffusion problems, especially for higher Reynolds numbers. We show that both problems can be overcome by the use of algebraic multigrid (AMG), which we apply for the solution of the pressure and momentum equations in explicit and semi-implicit time-stepping schemes. We consider the convergence rates of AMG for several model problems and demonstrate the robustiness of the proposed scheme. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 8 Ill.
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    Computation of particle dispersion in turbulent liquid flows using an efficient Lagrangian trajectory model (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 345-364 
    Details
    ISSN: 0271-2091
    Keywords: liquid-particle flow ; computational efficiency ; Eulerian-Lagrangian model ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The dispersion of solid particles in a turbulent liquid flow impinging on a centrebody through an axisymmetric sudden expansion was investigated numerically using a Eulerian-Lagrangian model. Detailed experimental measurements at the inlet were used to specify the inlet conditions for two-phase flow computations. The anisotropy of liquid turbulence was accounted for using a second-moment Reynold stress transport model. A recently developed stochastic-probabilistic model was used to enhance the computational efficiency of Lagrangian trajectory computations. Numerical results of the stochastic-probabilistic model using 650 particle trajectories were compared with those of the conventional stochastic discrete-delta-function model using 18 000 particle trajectories. In addition, results of the two models were compared with experimental measurements. © 1998 John Wiley & Sons, Ltd.
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    Grid convergence studies for the prediction of hurricane storm surge (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 369-401 
    Details
    ISSN: 0271-2091
    Keywords: storm surge ; shallow water model ; grid convergence ; coastal ocean ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The focus of this paper is a systematic determination of the relationship between grid resolution and errors associated with computations of hurricane storm surge. A grid structure is sought that provides the spatial resolution necessary to capture pertinent storm surge physics and does not overdiscretize. A set of numerical experiments simulating storm surge generation over 14 grid discretizations of idealized domains examines the influence of grid spacing, shoreline detail, coastline resolution and characteristics of the meteorological forcing on storm surge computations. Errors associated with a given grid are estimated using a Richardson-based error estimator. Analysis of the magnitude and location of estimated errors indicates that underresolution on the continental shelf leads to significant overprediction of the primary storm surge. In deeper waters, underresolution causes smearing or damping of the inverted barometer forcing function, which in turn results in underprediction of the surge elevation. In order to maintain a specified error level throughout the duration of the storm, the highest grid resolution is required on the continental shelf and particularly in nearshore areas. The disparity of discretization requirements between deep waters and coastal regions is best met using a graded grid. Application of the graded gridding strategy to the hindcast of Hurricane Camille reinforces the necessity of using a grid that has high levels of resolution in nearshore regions and areas of complex coastal geometry. © 1998 John Wiley & Sons, Ltd.
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    Simulation of steady compressible flows based on Cauchy/Riemann equations and Crocco's relation (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 27 (1998), S. 127-138 
    Details
    ISSN: 0271-2091
    Keywords: compressible flow ; supersonic flows ; aerofoils ; Cauchy/Riemann equations ; Crocco's relation ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In this paper, alternative formulations of the steady Euler equations for conservation of mass, momentum and energy are adopted for the numerical simulation of compressible flows with shock waves. The total enthalpy is assumed to be constant and hence an isentropic density is calculated in terms of the velocity components. Also, the x- and y-momentum equations written in conservation form are combined to yield the tangential and normal momentum equations. For smooth flows the tangential momentum equation reduces to the entropy transport equation, while the normal momentum equation gives the vorticity in terms of the entropy gradient normal to the flow direction (Crocco's relation). Hence the velocity components can be obtained from the continuity equation and normal momentum equation (Cauchy/Riemann equations), while the entropy correction for the density is obtained from the tangential momentum equation (this correction is not needed in the isentropic flow regions). The present formulation can be easily extended to handle variable total enthalpy. Preliminary results are presented for transonic and supersonic flows over aerofoils and the entropy and vorticity effects are clearly identified. © 1998 John Wiley & Sons, Ltd.
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    Linear stability of incompressible fluid flow in a cavity using finite element method (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 27 (1998), S. 139-157 
    Details
    ISSN: 0271-2091
    Keywords: hydrodynamic stability ; finite element method ; incompressible cavity flow ; Arnold's method ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Numerical methods have been applied to theoretical studies of instability and transition to turbulence. In this study an analysis of the linear stability of incompressible flow is undertaken. By means of the finite element method the two-dimensional base flow is computed numerically over a range of Reynolds numbers and is perturbed with three-dimensional disturbances. The partial differential equations governing the evolution of perturbation are obtained from the non-linear Navier-Stokes equations with a slight compressibility by using linear stability and normal mode analysis. In terms of the finite element discretization a non-singular generalized eigenproblem is formulated from these equations whose solution gives the dispersion relation between complex growth rate and wave number. This study presents stability curves to identify the critical Reynolds number and critical wavelength of the neutral mode and discusses the mechanism of instability. The stability of lid-driven cavity flow is examined. Taylor-Göertler-like vortices in the cavity are obtained by means of reconstruction of three-dimensional flows. © 1998 John Wiley & Sons, Ltd.
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    A numerical study of flow through wavy-walled channels (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 519-531 
    Details
    ISSN: 0271-2091
    Keywords: wavy channel flow ; peristaltic motion ; spectral collocation method ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical procedure is developed for the analysis of flow in a channel whose walls describe a travelling wave motion. Following a perturbation method, the primitive variables are expanded in a series with the wall amplitude as the perturbation parameter. The boundary conditions are applied at the mean surface of the channel and the first-order perturbation quantities are calculated using the pseudospectral collocation method. Although limited by the linear analysis, the present approach is not restricted by the Reynolds number of the flow and the wave number and frequency of the wavy-walled channel. Using the computed wall shear stresses, the positions of flow separation and reattachment are determined. The variations in velocity and pressure with frequency of excitation are also presented. © 1998 John Wiley & Sons, Ltd.
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    Finite element analysis of directional solidification of multicomponent alloys (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 27 (1998), S. 207-227 
    Details
    ISSN: 0271-2091
    Keywords: directional solidification ; multicomponent alloys ; dendritic monocrystals ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A finite element model of dendritic solidification of multicomponent alloys is presented that includes solutal convection and is an extension of a previously developed model for solidification of binary alloys. The model is applied to simulation of the solidification of ternary and quaternary Ni-based alloys. The role of solutal convection in the macrosegregation and the formation of freckles is analysed. Calculations show the effects of geometry and material properties on the convection patterns and the attendant segregation. © 1998 John Wiley & Sons, Ltd.
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    Dedication to Professor Richard Hugo Gallagher 17.11.1927-30.09.1997 (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 27 (1998), S. 1-11 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: No Abstract
    Additional Material: 1 Ill.
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    A semi-implicit method for vertical transport in multidimensional models (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 157-186 
    Details
    ISSN: 0271-2091
    Keywords: advective transport ; semi-implicit ; conservative ; unconditionally stable ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A one-dimensional scalar transport method which is appropriate for simulations over a wide range of Courant number is described. Von Neumann stability and matrix invertibility are guaranteed for all Courant numbers and the method has less diffusive and dispersive error than simpler implicit methods. It is implemented for vertical scalar transport in a three-dimensional hydrodynamic model, with horizontal transport discretized explicitly. The method is applied and compared with simpler semi-implicit methods in several test cases and used for a simulation of scalar transport in an estuary. © 1998 John Wiley & Sons, Ltd.
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    A parallel solver based on the dual Schur decomposition of general finite element matrices (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 23-46 
    Details
    ISSN: 0271-2091
    Keywords: domain decomposition ; parallel algorithms ; finite element ; Lagrange multipliers ; projected GMRES ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A parallel solver based on domain decomposition is presented for the solution of large algebraic systems arising in the finite element discretization of mechanical problems. It is hybrid in the sense that it combines a direct factorization of the local subdomain problems with an iterative treatment of the interface system by a parallel GMRES algorithm. An important feature of the proposed solver is the use of a set of Lagrange multipliers to enforce continuity of the finite element unknowns at the interface. A projection step and a preconditioner are proposed to control the conditioning of the interface matrix.The decomposition of the finite element mesh is formulated as a graph partitioning problem. A two-step approach is used where an initial decomposition is optimized by non-deterministic heuristics to increase the quality of the decomposition.Parallel simulations of a Navier-Stokes flow problem carried out on a Convex Exemplar SPP system with 16 processors show that the use of optimized decompositions and the preconditioning step are keys to obtaining high parallel efficiencies. Typical parallel efficiencies range above 80%. © 1998 John Wiley & Sons, Ltd.
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    Large eddy simulation of temporally developing juncture flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 47-72 
    Details
    ISSN: 0271-2091
    Keywords: large eddy simulation ; juncture flows ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Large eddy simulation (LES) results are reported for temporally developing solid-solid and solid-rigid-lid juncture flows. A MacCormack-type scheme that is second-order in time, and fourth-order in space for the convective terms and second-order in space for the viscous terms, is used. The simulations are obtained for a low subsonic Mach number. The subgrid-scale stresses (SGS) are modeled using the dynamic modeling procedure. The turbulent flow field generated on a flat-plate boundary layer is used to initialize the juncture flow simulations. The results of the flat-plate boundary layer simulations are validated with experimental and direct numerical simulations (DNS) data. In juncture flow simulations, the presence of an adjacent solid-wall/rigid-lid boundary altered the mean and the turbulent field, setting up gradients in the anisotropy of normal Reynolds stresses resulting in the formation of turbulence-induced secondary vortices. The relative size of these secondary vortices and the distribution of mean and turbulent quantities are in qualitative agreement with the experimental observations for the solid-solid juncture. The overall distribution of the mean and turbulence quantities showed close resemblance between the solid-solid and the solid-rigid-lid junctures; except for the absence of a second vortical region near the rigid-lid boundary. In agreement with the experimental observations, it was found that the normalized anisotropy term exhibited similarity when plotted against the distance from the boundary, regardless of the type of boundary, i.e. solid-wall or rigid-lid. The turbulent kinetic energy increased near the rigid-lid boundary. While the surface normal velocity fluctuations decreased to zero at the rigid-lid boundary, the other two velocity components showed an increase in their energy, which is also consistent with the experimental observations. © 1998 John Wiley & Sons, Ltd.
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    On initial, boundary conditions and viscosity coefficient control for Burgers' equation (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 113-128 
    Details
    ISSN: 0271-2091
    Keywords: optimal control ; Burgers' equation ; data assimilation ; adjoint model ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In order to use the optimal control techniques in models of geophysical flow circulation, an application to a 1D advection-diffusion equation, the so-called Burgers' equation, is described. The aim of optimal control is to find the best parameters of the model which ensure the closest simulation to the observed values. In a more general case, the continuous problem and the corresponding discrete form are formulated. Three kinds of simulation are realized to validate the method. Optimal control processes by initial and boundary conditions require an implicit discretization scheme on the first time step and a decentered one for the non-linear advection term on boundaries. The robustness of the method is tested with a noised dataset and random values of the initial controls. The optimization process of the viscosity coefficient as a time- and space-dependent variable is more difficult. A numerical study of the model sensitivity is carried out. Finally, the numerical application of the simultaneous control by the initial conditions, the boundary conditions and the viscosity coefficient allows a possible influence between controls to be taken into account. These numerical experiments give methodological rules for applications to more complex situations. © 1998 John Wiley & Sons, Ltd.
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    A numerical study on flow through the spiral casing of a hydraulic turbine (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 143-156 
    Details
    ISSN: 0271-2091
    Keywords: turbine ; spiral casing ; finite element method ; Galerkin weighted residual technique ; Gauss-Legendre quadrature ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Flow through the spiral casing of a hydraulic turbine was analyzed. Reynolds averaged Navier-Stokes equations were solved using a finite element method. The physical domain was divided into a number of hexahedral elements which are isoparametrically mapped onto standard cubic elements. Numerical integration for the unsteady momentum equation is performed over such hexahedral elements to obtain a provisional velocity field. Compliance with the mass conservation equation and determination of the pressure correction are accomplished through an iterative procedure. The velocity distribution inside the spiral casing corroborates the results available in literature. The static pressure at the midplane generally decreases from the outside wall towards the exit of the spiral casing. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 8 Ill.
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    Free-surface flow over curved surfaces: Part II: Computational model (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 201-213 
    Details
    ISSN: 0271-2091
    Keywords: curved surface ; shallow water ; non-hydrostatic ; spillway ; finite element ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In Part I a detailed derivation of a more general shallow water equation set was developed via a perturbation analysis. A finite element computational model of these more general equations is now constructed and the model behavior is compared with conventional shallow water formulations applied to an outletworks flume. © 1998 John Wiley & Sons, Ltd.
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    Numerical and experimental investigation of turbulent flow in a rectangular duct (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 225-242 
    Details
    ISSN: 0271-2091
    Keywords: turbulent flow ; non-linear turbulence modelling ; secondary flow ; rectangular duct ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Details of the turbulent flow in a 1:8 aspect ratio rectangular duct at a Reynolds number of approximately 5800 were investigated both numerically and experimentally. The three-dimensional mean velocity field and the normal stresses were measured at a position 50 hydraulic diameters downstream from the inlet using laser doppler velocimetry (LDV). Numerical simulations were carried out for the same flow case assuming fully developed conditions by imposing cyclic boundary conditions in the main flow direction. The numerical approach was based on the finite volume technique with a non-staggered grid arrangement and the SIMPLEC algorithm. Results have been obtained with a linear and a non-linear (Speziale) k-ε model, combined with the Lam-Bremhorst damping functions for low Reynolds numbers. The secondary flow patterns, as well as the magnitude of the main flow and overall parameters predicted by the non-linear k-ε model, show good agreement with the experimental results. However, the simulations provide less anisotropy in the normal stresses than the measurements. Also, the magnitudes of the secondary velocities close to the duct corners are underestimated. © 1998 John Wiley & Sons, Ltd.
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    Efficient algebraic multigrid solvers with elementary restriction and prolongation (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 317-336 
    Details
    ISSN: 0271-2091
    Keywords: algebraic multigrid ; elementary restriction/prolongation ; minimum residual methods ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An algebraic multigrid (AMG) scheme is presented for the efficient solution of large systems of coupled algebraic equations involving second-order discrete differentials. It is based on elementary (zero-order) intergrid transfer operators but exhibits convergence rates that are independent of the system bandwidth. Inconsistencies in the coarse-grid approximation are minimised using a global scaling approximation which requires no explicit geometrical information. Residual components of the error spectrum that remain poorly represented in the coarse-grid approximations are reduced by exploiting Krylof subspace methods. The scheme represents a robust, simple and cost-effective approach to the problem of slowly converging eigenmodes when low-order prolongation and restriction operators are used in multigrid algorithms. The algorithm investigated here uses a generalised conjugate residual (GCR) accelerator; it might also be described as an AMG preconditioned GCR method. It is applied to two test problems, one based on a solution of a discrete Poisson-type equation for nodal pressures in a pipe network, the other based on coupled solutions to the discrete Navier-Stokes equations for flows and pressures in a driven cavity. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 8 Ill.
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    A fractional step method for unsteady free-surface flow with applications to non-linear wave dynamics (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 293-315 
    Details
    ISSN: 0271-2091
    Keywords: Euler equations ; free surface ; gravity waves ; finite volume method ; fractional step method ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A fractional step method is developed for solving the time dependent two-dimensional Euler equations with full non-linear free-surface boundary conditions. The geometry of the free surface is described by a height function, and its evolution is tracked by integrating in time the kinematic boundary conditions based on the free-surface volume flux. The fluid domain is discretised by adapting a time-varying curvilinear grid to all boundaries, including the free surface. Mass and momentum equations are discretised by a conservative finite volume formulation, taking into account the time dependency of the grid. A fractional step type method is developed for integrating the fluid motion in time. The method is applied to a non-linear standing wave in a square container, testing for compliance with mass and energy conservation and comparing computed wave period with other results. Non-linear travelling waves are simulated in channels with either constant depth or varying depth and non-linear wave processes involving both triad interactions and quartet interactions are studied. Results are compared with both experimental data and theoretical results and excellent agreement is found. Interaction of waves and currents is studied. The blocking of waves in an opposing current is simulated and found to show good agreement with theoretical results. The method is intended to be a first step towards a full description of wave dynamics interacting with structures and currents. © 1998 John Wiley & Sons, Ltd.
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    On Riemann solvers for compressible liquids (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 395-418 
    Details
    ISSN: 0271-2091
    Keywords: compressible liquid ; Riemann solvers ; approximate Riemann solvers ; Tammann equation of state ; Tait equation of state ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A number of Riemann solvers are proposed for the solution of the Riemann problem in a compressible liquid. Both the Tait and Tammann equations of state are used to describe the liquid. Along with exact Riemann solvers, a detailed description of a primitive variable Riemann solver, a two-shock Riemann solver, a two-rarefaction Riemann solver and an extension to the HLL Riemann solver, namely the HLLC Riemann solver, are presented. It is shown how these Riemann solvers may be implemented into Godunov-type numerical methods. The appropriateness of each of the Riemann solvers for a number of flow situations is demonstrated by applying Godunov's method to some revealing shock tube test problems. © 1998 John Wiley & Sons, Ltd.
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    Design sensitivity and finite element analysis of free surface flows with application to optimal design of casting rigging systems (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 419-442 
    Details
    ISSN: 0271-2091
    Keywords: finite element analysis ; design sensitivity analysis ; optimization ; mold filling ; free surface ; turbulence ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A novel, fully-analytical design sensitivity formulation for transient, turbulent, free surface flows is derived and implemented in the context of finite element analysis. The time-averaged, turbulent form of the Navier-Stokes equations are solved using a mixing length model, in conjunction with the volume of fluid (VOF) method to model the free surface movement. The design derivatives of these governing equations are computed and solved to find the analytical sensitivities of the fluid position, velocity and pressure fields with respect to shape design variables. The computational efficiency produced by evaluating the sensitivities analytically is demonstrated. The design of the runner and gating system of a simple block casting is presented as an example application for using sensitivity information in design. The analytical sensitivity routine is coupled to a numerical optimizer to yield an automated method for optimal design of the casting rigging system. The results produce runner shapes which eliminate mold-gas aspiration. © 1998 John Wiley & Sons, Ltd.
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    Natural convection in partially cooled tilted cavities (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 477-499 
    Details
    ISSN: 0271-2091
    Keywords: natural convection ; tilted cavity ; partial cooling ; storage tanks ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Two-dimensional numerical simulations of laminar natural convection in a partially cooled, differentially heated inclined cavities are performed. One of the cavity walls is entirely heated to a uniformly high temperature (heat source) while the opposite wall is partially cooled to a lower temperature (heat sink). The remaining walls are adiabatic. The tilt angle of the cavity is varied from 0° (heated from left) to -90° (heated from top). The fast false implicit transient scheme (FITS) algorithm, developed earlier by the same authors, is modified to solve the derived variables vorticity-streamfunction formulation. The effects of aspect ratio (AR), sink-source ratio and tilt angle on the average Nusselt number are examined through a parametric study; solutions are obtained for two Grashof numbers, 105 and 107. Flow patterns and isotherms are used to investigate the heat transfer and fluid flow mechanisms inside the cavity. © 1998 John Wiley & Sons, Ltd.
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    Non-reflecting boundary conditions applicable to general purpose CFD simulators (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 523-540 
    Details
    ISSN: 0271-2091
    Keywords: non-reflecting boundary conditions ; numerical simulation ; compression wave ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In simulations of propagating blast waves the effects of artificial reflections at open boundaries can seriously degrade the accuracy of the computations. In this paper, a boundary condition based on a local approximation by a plane traveling wave is presented. The method yields small artificial reflections at open boundaries. The derivation and the theory behind these so-called plane-wave boundary conditions are presented. The method is conceptually simple and is easy to implement in two and three dimensions. These non-reflecting boundary conditions are employed in the three-dimensional computational fluid dynamics (CFD) solver FLACS, capable of simulating gas explosions and blast-wave propagation in complex geometries. Several examples involving propagating waves in one and two dimensions, shock tube and an example of a simulation of a propagating blast wave generated by an explosion in a compressor module are shown. The numerical simulations show that artificial reflections due to the boundary conditions employed are negligible. © 1998 John Wiley & Sons, Ltd.
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    The fundamental solution method for incompressible Navier-Stokes equations (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 565-568 
    Details
    ISSN: 0271-2091
    Keywords: fundamental solution method ; integral equation method ; Navier-Stokes equations ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A complete boundary integral formulation for incompressible Navier-Stokes equations with time discretization by operator splitting is developed using the fundamental solutions of the Helmholtz operator equation with different order. The numerical results for the lift and the drag hysteresis associated with a NACA0012 aerofoil oscillating in pitch show good agreement with available experimental data. © 1998 John Wiley & Sons, Ltd.
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    Local mesh adaptation technique for front tracking problems (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 719-736 
    Details
    ISSN: 0271-2091
    Keywords: front tracking ; mesh adaptation ; finite element method ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical model is developed for the simulation of moving interfaces in viscous incompressible flows. The model is based on the finite element method with a pseudo-concentration technique to track the front. Since a Eulerian approach is chosen, the interface is advected by the flow through a fixed mesh. Therefore, material discontinuity across the interface cannot be described accurately. To remedy this problem, the model has been supplemented with a local mesh adaptation technique. This latter consists in updating the mesh at each time step to the interface position, such that element boundaries lie along the front. It has been implemented for unstructured triangular finite element meshes. The outcome of this technique is that it allows an accurate treatment of material discontinuity across the interface and, if necessary, a modelling of interface phenomena such as surface tension by using specific boundary elements. For illustration, two examples are computed and presented in this paper: the broken dam problem and the Rayleigh-Taylor instability. Good agreement has been obtained in the comparison of the numerical results with theory or available experimental data. © 1998 John Wiley & Sons, Ltd.
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    Simulation of vortex shedding past a square cylinder with different turbulence models (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 601-616 
    Details
    ISSN: 0271-2091
    Keywords: turbulence modeling ; CFD ; finite volume method ; vortex shedding ; two-layer approach ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents the results of numerical simulations of vortex shedding past a free-standing square cylinder at ReD=22 000, obtained with different turbulence models. Using wall functions, the standard k-ε model is compared with a modification suggested by Kato and Launder (Proc. 9th Symp. Turbulent Shear Flows, Kyoto, 10-4-1 (1993)). In addition, both versions are used in a two-layer approach, in which the flow close to the cylinder is computed with a locally more suitable one-equation turbulence model and only outside the viscous near-wall layer with the two mentioned high-Re model versions. To allow a comparison, the simulations are performed first using the same computational domain and boundary conditions as in previous investigations. Then results are presented that were obtained on a computational domain and with boundary conditions more suitable for a comparison with the experiments. © 1998 John Wiley & Sons, Ltd.
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    Method of finite difference solutions to the transient bubbly air-water flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 1155-1180 
    Details
    ISSN: 0271-2091
    Keywords: Navier-Stokes equations ; averaged volume transport equations ; void wave propagation speed ; interfacial effects ; two-phase flow ; finite difference method ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A one-dimensional, time-dependent, isothermal, incompressible, Newtonian fluid, two-phase volume averaging model was developed to study momentum interaction effects in vertical ducts with bubble flow regime. For the evaluation of averaged description, potential inviscid flow around bubbles was considered in order to get closure relationships. The linear dynamic analysis is based on the eigenvalue technique, determining the domain of the hyperbolic behavior and the void fraction wave velocity, which are compared with previous models and experimental data. The solution to the partial differential equations is based on the finite difference technique implicit scheme. These schemes serve to demonstrate the numerical solution procedure. The numerical results are compared with analytical solution and experimental data for void fraction wave propagation. The importance of the surface tension effect in the behavior of the phases in transient conditions is shown. © 1998 John Wiley & Sons, Ltd.
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    Early stages of an impulsively started unsteady laminar flow past tapered trapezoidal cylinders (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 26 (1998), S. 1181-1203 
    Details
    ISSN: 0271-2091
    Keywords: trapezoidal cylinder ; laminar flow ; Reynolds number ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Characteristics of the developing recirculation region behind a tapered trapezoidal cylinder and its interaction with the separating shear layer from the leading edges were studied numerically for an impulsively started laminar flow. An unsteady stream function-vorticity formulation was used. The Reynolds numbers considered range from 25 to 1000. Pressure contours, surface pressure coefficient, wake length and drag coefficient were studied through the streamline flow field. Main flow and subflow regimes were identified by an analysis of the evolution of the flow characteristics. It was found that typically, for a given trapezoidal cylinder, flow starts with no separation. As time advances, the symmetrical standing zone of recirculation develops aft of the trapezoidal cylinder. The rate of growth in width, length and structure of the aft end eddies depends on the Reynolds number. In time, separated flow from the leading edges of the trapezoidal cylinder also develops and forms growing separation bubbles on the upper and lower inclined surfaces of the trapezoidal cylinder. As time advances, the separation bubbles on the upper and lower inclined surfaces of the cylinder grow towards the downstream regions and eventually merge with the swelling symmetrical eddies aft of the cylinder. This merging of the flows creates a complex flow regime with a disturbed tertiary flow zone near the merging junction. Eventually, depending on the Reynolds number and the tapered angle of the trapezoidal cylinder, the flow develops into a specific category of symmetrical standing recirculatory flow with its own distinct characteristics. Comparisons with the available results of other investigators showed very good agreement. © 1998 John Wiley & Sons, Ltd.
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    Local and pollution error estimation for Stokesian flows (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 27 (1998), S. 33-39 
    Details
    ISSN: 0271-2091
    Keywords: error estimation ; Stokes flow ; adaptivity ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: We describe in this paper an algebraic technique for estimating local and pollution errors in finite element approximations of Stokesian flows. © 1998 John Wiley & Sons, Ltd.
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    Computation of internal high-speed separated flow with modified B-L and J-K models (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 1053-1071 
    Details
    ISSN: 0271-2091
    Keywords: turbulence modeling ; internal flow ; flow separation ; shock-boundary layer interaction ; finite volume method ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The existence of shock-turbulent boundary layer interactions lead to very complicated flow phenomena and pose a challenge for numerical simulation. In this paper, two turbulence models, the Baldwin-Lomax (B-L) model and the Johnson-King (J-K) model, which were originally developed for simple external flow simulation, are modified to model complex high-speed internal separated flows. The full Navier-Stokes solver used in this paper is based on a cell-centered finite volume method and multistepping time marching scheme. Both implicit residual smoothing and local time stepping techniques are incorporated to accelerate the convergence rate. To ensure the numerical stability with the present explicit scheme, a point-implicit treatment to the source term in the ordinary differential equation (ODE) of the J-K model has been developed and has proved to be very effective in modeling such a complex flow. An arc-bump channel flow case has been studied. Comparisons of computed results with experimental data show that the present solver, with the modified turbulence models, predicts the shock and the flow separation very well. The J-K model is found to predict the size of the separation bubble with a higher accuracy. © 1998 John Wiley & Sons, Ltd.
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    Symmetry techniques for the numerical solution of the 2D Euler equations at impermeable boundaries (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 1093-1108 
    Details
    ISSN: 0271-2091
    Keywords: boundary conditions ; Euler equations ; finite volume ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The implementation of boundary conditions at rigid, fixed wall boundaries in inviscid Euler solutions by upwind, finite volume methods is considered. Some current methods are reviewed. Two new boundary condition procedures, denoted as the symmetry technique and the curvature-corrected symmetry technique are then presented. Their behaviour in relation to the problem of the subsonic flow about blunt and slender elliptic bodies is analysed. The subsonic flow inside the Stanitz elbow is then computed. The symmetry technique is proven to be as accurate as one of the current methods, second-order pressure extrapolation technique. Finally, for arbitrary curved geometries, dramatic advantages of the curvature-corrected symmetry technique over the other methods are shown. © 1998 John Wiley & Sons, Ltd.
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    A Navier-Stokes solver for complex three-dimensional turbulent flows adopting non-linear modelling of the Reynolds stresses (1998)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 28 (1998), S. 1139-1158 
    Details
    ISSN: 0271-2091
    Keywords: non-linear Reynolds stresses ; k-ε turbulence model ; higher-order convective scheme ; pressure correction ; direct sparse matrix solver ; incompressible duct flows ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A non-linear modelling of the Reynolds stresses has been incorporated into a Navier-Stokes solver for complex three-dimensional geometries. A k-ε model, adopting a modelling of the turbulent transport which is not based on the eddy viscosity, has been written in generalised co-ordinates and solved with a finite volume approach, using both a GMRES solver and a direct solver for the solution of the linear systems of equations. An additional term, quadratic in the main strain rate, has been introduced into the modelling of the Reynolds stresses to the basic Boussinesq's form; the corresponding constant has been evaluated through comparison with the experimental data. The computational procedure is implemented for the flow analysis in a 90° square section bend and the obtained results show that with the non-linear modelling a much better agreement with the measured data is obtained, both for the velocity and the pressure. The importance of the convection scheme is also discussed, showing how the effect of the non-linear correction added to the Reynolds stresses is effectively hidden by the additional numerical diffusion introduced by a low-order convection scheme as the first-order upwind scheme, thus making the use of higher order schemes necessary. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 14 Ill.
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