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  • 2020-2024
  • 2005-2009
  • 1990-1994  (194)
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  • 1
    Digitale Medien
    Digitale Medien
    Histochemical and biochemical plasticity of muscle fibers in the little brown bat (Myotis lucifugus) (1990)
    Springer
    Journal of comparative physiology 160 (1990), S. 183-186 
    Details
    ISSN: 1432-136X
    Schlagwort(e): Histology ; Biochemistry ; Muscle physiology ; Hibernations ; Metabolism
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin
    Notizen: Summary Fiber composition, and glycolytic and oxidative capacities of the pectoralis, gastrocnemius, and cardiac muscles from active and hibernating little brown bats (Myotis lucifugus) was studied. The data were used to test two hypotheses: First, since hibernating bats maintain the capability of flight and make use of leg muscles to maintain a roosting position all winter, the fiber composition of the pectoralis and gastrocnemius muscles should not change with season. Second, we tested the hypothesis of Ianuzzo et al. (in press), who propose that the oxidative potential of mammalian cardiac muscle should increase with increasing heart rate while glycolytic potential should not. Our results indicate that the fiber composition of the pectoralis muscle was uniformly fast-twitch oxidative (FO)_ regardless of the time of year, as predicted. However, the gastrocnemius muscle exhibited a change in FO composition from 83% in active to 61% in hibernating animals. Contrary to the variable change in histochemical properties with metabolic state, a trend of reduced maximal oxidative (CS) and glycolytic (PFK) potential during hibernation in both flight and leg muscles was apparent. The oxidative potential of flight and leg muscles decreased by 15.2% and 56.5%, respectively, while the glycolytic potential of the same muscles decreased by 23.5% and 60.5%, respectively. As predicted, the glycolytic potential of cardiac muscle remained constant between active and hibernating bats, although there was a significant decrease (22.0%) in oxidative potential during hibernation.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00300951
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  • 2
    Digitale Medien
    Digitale Medien
    Sodium compounds as catalysts for methanol dehydrogenation to water-free formaldehydePaper presented at the “DECHEMA-Fachausschuß-Sitzung Technische Reaktionen” February 27 to March 1, 1989. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 145-149 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Formaldehyde is produced industrially from methanol by partial oxidation of oxidative dehydrogenation. In these processes, water is formed as a by-product. Anhydrous formaldehyde is required for many syntheses and, therefore, its production is of potential interest. In the present study, catalysts based on alkali compounds were found to be active in the dehydrogenation of methanol if absence of oxygen. Sodium carbonate doped with indium shows a selective of up to 75% for methanol conversion not exceeding 60%.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130120
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  • 3
    Digitale Medien
    Digitale Medien
    Characterization of Cu and K containing Fe/Mn oxide catalysts for fischer-tropsch synthesisDedicated to Professor Dr. Hansjörg Sinn on the occasion of his 60th birthday (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 156-161 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Copper and potassium containing Fe/Mn oxide catalysts for Fischer-Tropsch synthesis were investigated by X-ray microprobe technique, scanning electron microscopy, low-temperature argon sorption and carbon monoxide and carbon dioxide chemisorption at -80°C. The specific surface areas of the catalysts depend on the preparation method, e.g. addition of K or Cu by coprecipitation leads to an increase while impregnation results in a decrease in surface area. The resulting samples are inhomogeneous, as shown by all method. Mn and especially K accumulated on the surface of the catalysts. Addition of Cu and K considerably altered the selectivity and activity of the Fe/Mn oxide catalyst. High potassium contents produced high olefin to paraffin ratios but these catalysts became rapidly deactivated. Copper and a very small addition of potassium led to a very low olefin to paraffin ratio but showed a high and constant activity.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130122
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  • 4
    Digitale Medien
    Digitale Medien
    Determination of flooding gas velocity and liquid hold-up at flooding in packed columns for gas/liquid systemsPresented in part at the “GVC-Jahrenstreffen der Verfahrens-Ingenieure”, Strasbourg (France), September 17 to 19, 1986. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 184-196 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A new model of suspended bed of droplets for describing the vaour or gas the vapour or gas velocity at the flooding point in packed of columns for rectification and absorption under vacuum and normal pressure is presented metallic, ceramic and plastic packings with diameters of 8-90 mm as well on sheet metal and gauze packings, in a wide range of liquid and vapour loads. Approximately 650 literature measurements and own data were evaluated. The mean relative error in determining the gas velocity at flooding point is less than ±5%. On the basis of the double layer model, a new equation was derived for the hold-up at flooding point, which is needed for the calculation of the flooding gas velocity. An example of calculations for sample applications is also included.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130125
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  • 5
    Digitale Medien
    Digitale Medien
    Batch cooling crystallization at constant supersaturation: Technique and experimental results (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 229-237 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A new laboratory plant for batch cooling crystallization is described, which allows to maintain the supersaturation at a constant level during an experimental run. A method for continuous supersaturation measurements has been developed, using a density meter and a hydrocyclone. Experimental results obtained from a seeded solution in constant supersaturation cooling mode and at constant cooling rate are compared. In the case of a constant cooling rate, the supersaturation passes through a sharp maximum, whereby effective nucleation is enhanced. As a consequence, a smaller median crystal size is obtained than for cooling at constant supersaturation. Equation for controlled cooling at a constant supersaturation require an accurate description of the effective rate of nucleation. Therefore, the mechanical stress, to which the crystals are subjected, must be included as the main source of new nuclei. This is shown by the influence of stirrer on batch time.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130131
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  • 6
    Digitale Medien
    Digitale Medien
    Thermal decomposition of 2, 3-dimethyl butane: Experiments and mechanistic modelling (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 241-251 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Pyrolysis of 2,3-dimethyl butane (DMB) was carried out in a quartz flow reactor in the temperature range from 740 to 1032 K at normal pressure. The input concentration of DMB was 3.3 × 10-3 mol/1 using argon as diluent. Reaction time ranged between 3.1 and 3.9 s. The following products were analyzed by two-column gas chromatography: hydrogen, methane, ethene, propane, propene, butenes, butadiene, 2-methyl-2-butene, isoprene, benzene and toluene. Compared to thermal decomposition of n-hexane under similar experimental conditions, the main difference concerned the formation of ethylene, ethane and branched alkanes. A reaction model, based on elementary reactions, was developed to predict the experimental results and to verify our data basis of elementary reactions under different conditions. The model gives a quantitative description of the complex chemistry of the process. In addition, an algorithm is presented for model reduction.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130133
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  • 7
    Digitale Medien
    Digitale Medien
    New and overlooked relationships for turbulent flow in channelsPaper base on a poster at the “Jahrestreffen der Verfahrens-In-genieure”, Berlin, September 27 to 29, 1989. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 264-272 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: This paper describes general, asymptotic and speculative relationships which can be deduced directly from the time-averaged form of the basic, partial-differential model for the conservation of mass and momentum in fully developed turbulent flow of constant-property fluids through round and parallel-plate channels. Such relationship are shown to provide insight as well as useful forms for correlation. Several analogies for flow in round tubes and between parallel plates which have generally been overlooked are reexamined and extended. A generally overlooked anomaly which occurs for flow in concentric, circular annuli, for flow between plates of non-identical roughness, and for the combination of forced and wall-Ind.uced flow between parallel plates is also is noted. The data needed to test the above analogies and to quantify the deviations, if any identified, as well as those needed to generalize the anomalous behavior.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130136
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  • 8
    Digitale Medien
    Digitale Medien
    Evaluation of standard thermodynamic parameters for the sorption of n-hexane and methanol in zeolites (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 298-303 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Adsorption isotherms for n-hexane and methanol in mordenite and ZSM5 in the temperature range from 323 K to 473 K were found to be of type 1. The adsorbate-adsorbent interaction (C1) and adsorbate-adsorbate interaction (C2) wee computed according to Bradley and Wilkins model, whereas the Rees and Williams model predicts the adsorption characteristics. Finally, the thermodynamic parameters such as ΔGo, ΔSo, ΔHo, K, K+ have been evaluated for the sorption of n-hexane in mordenite and ZSM5.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130140
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  • 9
    Digitale Medien
    Digitale Medien
    Heavy metal recovery by extraction and permeation in incineration preocessesPaper presented by H.-J. Bart at the “Jahrestreffen der Verfahrens-In-genieure”, Berlin, September 27 to 29, 1989 (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 313-318 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Incineration processes are critical for the environment. SO2 and NOX removal with processes is nowadays commonplace. Up to now, heavy metal were recovered via precipitation. The alternative use of liquid ion exchange techniques offers an easy re-use of the heavy metals, which are obtained as concentrates. A separation process is described, starting from laboratory experiments and ending with pilot plant field tests. A cost comparison for extraction, permeation and precipitation gives the scope of the necessary expenses for such environmentally controlled processes.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130142
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  • 10
    Digitale Medien
    Digitale Medien
    Adsorption and catalytic reactions of NO and NH3 on activated carbonPaper presented by E. Richter at the “Jahrestreffen der Verfahrens-In-genieure”, Berlin September 27 to 29, 1989 (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 332-340 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: In industrial processes, the reduction of nitrogen oxides by ammonia on activated carbons is carried out at temperatures between 90 and 190 °C. Adsorption of NO and NH3 on the catalyst was investigated separately. Reactions models for NO-reduction by carbon and ammonia were derived from experiments carried out in an integral reactor. In each case, the formation of an adsorbed (NO2)-complex is an important step. The kinetics of both reactions was described by modified Langmuir-Hinshelwood equations.
    Zusätzliches Material: 20 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130146
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  • 11
    Digitale Medien
    Digitale Medien
    Computation of plate columns for NOx absorption by a new stage-to-stage method (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 289-297 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A new stage-to-stage method has been developed for the calculation of NXx absorption columns. Each stage of the absorption column is simulated as a combination of a bubble column reactor (absorption) and an adiabatic plug for reactor (oxidation). The bubble column reactor is modelled as two single stirred tank reactors, one as a gas-phase and one as a liquid-phase reactor, both coupled by mass and heat transfer. In this hydrodynamic model, a dynamic approach is adopted, in which the gas-phase transport of N2O4 is the limiting step for the absorption. A gas-phasepseudo-enhancement for factor for N2O4 is therefore introduced. The balance equations for a single phase of the bubble column are solved with a Newton-Raphson algorithm. The entire column calculation is divided into a gas and a liquid side. On both sides, the stage-to-stage method is applied in such way that the overall calculation is performed as a loop process. The direction of the loop calculation follows that of the flow: gas-side upwards and liquid-side downwards.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130139
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  • 12
    Digitale Medien
    Digitale Medien
    A reaction model for the electrochemical synthesis of adipontrile (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 376-383 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A theoretical and experimental study of the electrohydrodimerization process to produce adiponitrile is used to determine an appropriate reaction model. From numerical simulations of five proposed reaction schemes and subsequent comparison with experimental data, the most favoured route is via an anion, intermediate of acrylonitrile. This route, a five step reaction involving electrochemical and chemical reaction in a diffusion/reaction layer, gives good predictions of product distributions over a wide range of current densities and acrylonitrile concentrations of product distributions over a wide range of current densities and acrylonitrile concentrations.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130151
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  • 13
    Digitale Medien
    Digitale Medien
    Some strategies for the kinetic study of complex heterogeneous catalytic reactions (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 397-402 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: This paper presents a method of transforming the non-liner regression problem in the kinetic study of complex heterogeneous catalytic reactions into a linear regression problem. Application of this method reduced the number of parameters to be estimated by n-1, where n is the number of independent reactions. In addition, a stepwise model discrimination strategy in introduced to reduce the number of equation sets ad equations in the set undergoing parameter estimation. These two new approaches are very advantageous in reducing the computation effort, especially when the number of independent reactions is large. The linear regression method and the stepwise model discrimination strategy are successfully applied in the kinetic study of the methanol synthesis system in which the formation rates of methanol, methane, ethanol and ethane are considered.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130154
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  • 14
    Digitale Medien
    Digitale Medien
    Modern carbon fibres from polyacrylonitrile (PAN)-polyheteroaromatics with preferred orientationDedicated to Professor Hansjörg Sinn on the occasion of his 60th birthday (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 41-49 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: This contribution presents the mechanical data of high performance carbon fibres currently available on the market, based on experimental studies on stabilization and pyrolysis of PAN (SAF) from Courtaulds. The effects of stabilization and carbonization temperatures on the properties as well as on the ultra- and crystalline structures of the fibres are shown in more detail.
    Zusätzliches Material: 22 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130107
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  • 15
    Digitale Medien
    Digitale Medien
    Residence time distribution and hold-up in a cocurrent upflow packed bed reactor at elevated pressureDedicated to Professor Ewald Wicke on the occasion of his 75th birthday (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 27-40 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The residence time distribution in liquid phase was measured in a cocurrent upflow packed bed reactor for the system methanol-hydrogen at low Reynolds numbers and at elevated pressure. The plug flow with axial dispersion model was used to describe mixing in the system. The imperfect pulse method was used to measure the system response to a tracer pulse input. The parameters were calculated using the weighted moments method. The influence of the weighting factor was investigated. The experimental and theoretical outputs, as calculated by convolution, agreed very well. Different types of correlations were used for the Bodenstein number and liquid hold-up. From these correlations, the optimal one was selected for each parameter. A comparison was made between the ordinary moments and the weighted moments methods which led to the conclusion that the latter method is superior with respect to the accuracy of the estimated parameters and therefore strongly recommended.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130106
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  • 16
    Digitale Medien
    Digitale Medien
    Modelling of a fluidized bed bioreactor for immobilized enzymes (Part 1)Paper presented by T. Kiesser at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 20-26 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: In the first part of this paper, a mathematical model is presented for a liquid fluidized bed bioreactor using immobilized enzymes with reversible Michaelis-Menten kinetics. The model is based on the axial dispersion model for the bulk liquid phase. Inter- and intraparticle mass transfer as well as enzyme catalyzed reaction inside the porous beads are considered. The overall efficiency of the biocatalysts is calculated by a numerical routine. For the calculation of the concentration profile inside the reactor, a semi-analytical solution is derived which takes into account the height dependence of the effectiveness factor.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130105
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  • 17
    Digitale Medien
    Digitale Medien
    Influence of feed solids concentration on the performance of hydrocyclonesPaper presented by Th. Braun at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 15-20 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Even though the influence of solids concentration in the feed on the separation efficiency of hydrocyclones has long been recognized, a systematic research on the change in pressure drop across the hydrocyclone and the latter's separation characteristics has thus far been lacking. If all other operating parameters are kept constant, an increase in feed concentration generally leads to a coarser cut size, reduced sharpness of separation and a rise in pressure drop. Apart from the particles hindering one another's radial motion, the limited capacity of the apex valve and the changes in the flow field within the hydrocyclone cause additional particles to be entrained by the overflow. The flow ratio thus becomes an additional parameter in determining the cyclone efficiency. A theoretical model, which takes these effects into account, has been developed and successfully tested against experimental data.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130104
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  • 18
    Digitale Medien
    Digitale Medien
    Effect of nuclei storage and growth rate dispersion on the transient behaviour of continuous crystallizers (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 63-71 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Bench scale experiments and computer simulations of transient crystal size distributions obtained in a 1.4 m3 sucrose crystallizer, which prove the existence of nuclei stock, are presented. This stock represents a large number of non-growing nuclei, which can be activated at increased supersaturations. The nuclei stock attenuates the dynamic behaviour of crystallization process.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130109
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  • 19
    Digitale Medien
    Digitale Medien
    On supersaturation during mass crystallization from solutionPaper presented by M. Kind at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 50-62 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Supersaturation is the driving force for crystallization from solution. For design and operation of crystallization processes, it is necessary to apply a set of criteria for the determination of appropriate or even optimum supersaturation. In this paper we present and discuss the results of our experimental and theoretical investigations on supersaturation during crystallization from solution. While the determination of the metastable zone width of the solution is frequently applied as a fast check on solution behaviour, we demonstrate that the determination of the induction period of the supersaturated solution is a useful aid in ascertaining the maximum allowable supersaturation. Theoretical considerations and experiments confirm that the induction period dependssoley on growth kinetics if secondary nucleation is the predominant mechanism. In order to avoid uncontrollable spontaneous value of between 70 and 130 μm during crystallization. Since growth kinetics turns out to be the only important system property for the determination of maximum possible supersaturation, we conclude the paper with some arguments concerning a closed representation of growth kinetics.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130108
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  • 20
    Digitale Medien
    Digitale Medien
    Biological treatment of effluents from a coal tar refinery using immobilized biomassPaper presented by P. Hüppe at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 73-79 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: An airlift-loop reactor with a fluidized bed was used for the microbiological removal of a complex mixture of aromatic substances originating from coal tar process waters. A specially adapted mixed microbial culture derived from several soil and sludge samples was immobilized on fluidized sand particles and retained in a reactor at high biomas concentrations of 3 to 16 g dry matter per liter, depending on the COD-load. In a two-stage pilot plant, those aromatic substances which passed through the first stage either unaltered or only partially oxidized were effectively eliminated by the immobilized biomass in the second stage. Whereas most of the waste water components such as phenols and quinoline were already degraded by a conventional activated sludge system in the first stage, the majority of nitrogen-containing aromatic bases could be sufficiently eliminated with specially adapted micro-organisms in the second stage. Although the COD-feed load was increased to 12 and 15 kg m-3 d-1 in the first and second stages, respectively, it was removed to the extent of 87% on the average with an overall residence time varying between 11.5 and 29 h.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130110
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  • 21
    Digitale Medien
    Digitale Medien
    Foam breaking by high speed rotors (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 86-96 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The first part of this paper presents a relationship for the minimum velocity of rotating installations for foam breaking. The derivation is based on equilibrium of inertia and surface forces. Inertia forces occur during the acceleration of foam bubbles and act mainly at the plateau borders. High and definite acceleration can be obtained with a deformer composed of a rotor and a stator. The surface force is due to the dynamic surface tension because surface-active solutions react to a rapid change in surface area by altering their surface tension. The theoretical relationship is compared with experimental results of minimum velocities needed to break foams produced from aqueous solutions of detergents. The equation presented here explains why measured minimum velocities often range between 10 and 20 m/s. The second part of the paper deals with condensation of continuously generated foam in a closed system. In the process of condensation, foam is not completely separated into liquid and gas phase but turns into foam with small bubbles and high density. The collapse of this condensed foam must be considered for the control of persistent foams in a closed system. The collapse of foams made of aqueous solutions of different surface-active agents has been investigated. Different highly surface-active agents show small variations in times of coalescence. A relationship for the lifetime is given, which is based on laminar flow along plateau borders. Recommendations are made with respect to the geometry of the foam breaker, scale-up and operating variables such as rotational speed of the foam breaker and gas flow rate.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130112
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  • 22
    Digitale Medien
    Digitale Medien
    Mixing in continuous DTB and FC crystallizers (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 349-356 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Owing to imperfect mixing, the theoretical prediction of CSD for an MSMPR crystallizer deviates from the experimental results. In the present work, different modelling approaches were adopted to account for incomplete mixing in DTB and FC crystallizers. For DTB crystallizers, compartmental model, based on an earlier work of Nyvlt et al. has been proposed. For FC crystallizers, a mixed model comprising perfectly mixed and plug flow regimes has been put forward. This is based on the tracer response studies reported by de Jong. Predicted results were compared with experimental data of Bennett and van Buren for continuous urea crystallizers.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130148
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  • 23
    Digitale Medien
    Digitale Medien
    Selection and design of aerobic bioreactorsModified version of a paper presented by A. Mersmann at the “Jahrestreffen der Verfahrens-Ingenieure”, Berlin, September 27 to 29, 1989.Dedicated to Professor Kurt Dialer on the occasion of his 70th birthday (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 357-370 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Compared to chemical reactors, there are additional requirements to be considered when selecting and designing a bioreactor. The cultivated organisms and most of the desired products are to a greater or lesser extent sensitive to temperature, pH and Shear stress. Furthermore, sterilization often plays an important role in maintaining a monoseptic process. Many design procedures for chemical reactors can be applied but requirements which are relevant to the biological system are sometimes decisive. Consequently, it is useful to first consider the essential features of the organisms with respect to the selection and design of bioreactors. Attention must be paid to the fermentation medium because its flow behaviour can range from slightly viscous and Newtonian to highly viscous, non-Newtonian. Many papers deal with low viscosity fermentation broths [1-5]. However, little is known about the design of bioreactors for highly viscous non-Newtonian liquids. Fundamentals for the design of bioreactors are presented. It has been attempted to apply theoretical equations suitable for both, low viscosity Newtonian and high viscosity non-Newtonian fermentation broths. Apart from the calculation procedure for the OTR-values, the difference between global and local values within bioreactor is demonstrated by means of velocity and shear stress profiles. Special requirements for bioreactors such as prevention of excessive foaming, shear sensitivity of micro-organisms and cell-lines and effective sterilization are also discussed.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130149
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  • 24
    Digitale Medien
    Digitale Medien
    Monte carlo simulation of transient CSD in a continuous crystallizer (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 392-397 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A Monte Carlo simulation scheme is proposed for transient crystal size distribution in a continuous crystallizer. The suggested scheme can taken into account dispersion effects of growth rate, shape factor and birth size on crystal size distribution. This method is simple and more versatile than solution of the number balance equation or the finite-state Markov chain model. The proposed algorithm of the process has a very simple structure and can be easily implemented on a personal computer. The present contribution is extension of an earlier work of Sen Gupta and Dutta.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130153
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  • 25
    Digitale Medien
    Digitale Medien
    Fluid dynamics of pulsed sieve plate extraction columnsPaper presented by M. Lorenz at the “Jahrestreffen der Verfahrens-In-genieure”, Berlin, September 27 to 29, 1989. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 411-422 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The presented contribution reports on comprehensive hydrodynamic investigations in two pulsed sieve-plate extraction columns (PSE) on a pilot scale. The experiments were conducted with three different sieve plate geometries employing test systems recommended by EFCE, under varying pulsation conditions and throughputs. The results of the investigation add to the existing knowledge of relationships between hydrodynamic parameters, drop size, hold-up, flooding throughput and mixing and operating parameters. They also provide useful information for scale up, selection of sieve-plate geometry, most favorable operating range, and constructive design of equipment. On the basis of measurements, analytical methods are recommended for prediction of PSE hydrodynamics.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130156
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  • 26
    Digitale Medien
    Digitale Medien
    The implications of carboxylic acid propertiesDedicated to Professor, Dr. rer. nat. Wolfgang Hilger on the occasion of his 60th birthday (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 304-312 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Some properties of carboxylic acids are reviewed, with emphasis on recent experimental data, Qualified, consistent latent heat of vaporization data were developed for the series and a two-population viewpoint is suggested. The equation of state formulated by Grenzheuser [1] is also recommended as a practical tool, and its further development is urged.
    Zusätzliches Material: 16 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130141
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  • 27
    Digitale Medien
    Digitale Medien
    The linear relationship between stoichiometry and dimensional analysis (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 328-332 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The linear algebraic character of the formal representation of chemical species and their reactions is compared with the procedure of searching for dimensionless numbers in a set of physical quantities. A straightforward algorithm is presented to find a finite set of solutions to the relevant system of “balance equations”, the so-called minimal (or simple) solutions. At the third stage of the hierarchy thus established, “mechanisms” among reactions as well as “representations” among dimensionless group can also be defined.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130145
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  • 28
    Digitale Medien
    Digitale Medien
    A fluid-dynamically based model of bubble column reactorsPaper presented by H.-E. Gasche at the “Jahrestreffen der Verfahrens-Ingenieure”, Berlin, September 27 to 29, 1989. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 341-349 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A heterogeneous fluid dynamic model has been developed to describe the complex flow structure of two-phase in bubble columns. The equation of continuity and momentum balances form the basis of the model. Coupling of the two phases occurs via an interaction force, deduced by a force balance around a single rising bubble. Multiphase flow mixing processes are taken into consideration by introducing turbulent viscosities of the two phases involved. The Simulation program was extended to reactive system, taking into account the mass balances of a second order gas-liquid chemical reaction as well as the different absorption/reaction regimes. The gas phase concentration profiles show pronounced axial and radial dependences, while the liquid phase can be regarded as a CSTR with respect to the liquid component. With reference to the gaseous component, which is being absorbed in the liquid phase, the degree of back mixing does not show CSTR behaviour as the influence of different absorption conditions in different axial and radial reactor positions is superposed on that of turbulent motion of the liquid carrier of the dissolved gaseous component.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130147
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  • 29
    Digitale Medien
    Digitale Medien
    Masthead (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990) 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130101
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  • 30
    Digitale Medien
    Digitale Medien
    Study on dynamic behaviour of thermally coupled distillation processes (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 119-125 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A dynamic mathematical model has been developed which is suitable for thermally coupled distillation processes. An algorithm known as the equation-decoupled method was used for simulation. EPISODE software and LU decomposition method were adopted to solve the ordinary differential and algebraic equations of the model, respectively. The initial conditions, viz. a solution for the steady state of the process in dynamics simulation were obtained by means of modified Naphtali-Sandholm algorithm. Research on the dynamic behaviour of thermally coupled distillation processes was carried out on two examples. It was found, via the dynamic simulation, that a disturbance in the distribution of vapour coupled stream has a large effect on the composition of vapour side withdrawal and, similarly, for liquid coupled stream, on that of liquid side withdrawal when the fraction of side withdrawal is fixed, and a smaller effect when the quantity of side withdrawal is fixed.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130116
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  • 31
    Digitale Medien
    Digitale Medien
    Growth rate dispersion in a continuous sucrose crystallizer and its effect on CSD (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 196-202 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A Random Crystal Growth (RCG)model is proposed to predict CSD in a continuous MSMPR crystallizer when the crystals exhibit growth rate dispersion. RCG model links two well-known models of growth rate dispersion, namely the Random Fluctuation (RF) and Constant Crystal Growth (CCG) Models. Monte Carlo simulation has been employed to solve the model equations. Predicted results are compared with experimental CSD data on sucrose reported by Bennett.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130126
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  • 32
    Digitale Medien
    Digitale Medien
    Simple new formulae for efficiency and mean temperature difference in heat echangersPaper based on a poster presentation at the “Jahrestreffen der Ver-fahrens-Ingenieure”, Berlin, Sept. 26 to 29, 1989 (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 237-241 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The well-known formulae for efficiency and mean temperature difference of a heat exchanger as functions of its numbers of transfer units, or dimensionless lengths, can be written in a more compact form by introducing the auxiliary function ϕ(x) = x/(1 - e-x). The resulting new formulae show a number of advantages: They are shorter, easier to memorize, and in many cases the limiting values can be seen more directly. They may therefore contribute to easier and faster heat exchanger design, and to reduced probability of errors in the relevant calculations.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130132
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  • 33
    Digitale Medien
    Digitale Medien
    Deasphaltization and demetalling of heavy crude oils and distillation residues with CO2 (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 258-264 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Deasphaltization of heavy crude oils and distillation residues may reduce the metal content of these oils to such an extend that the upgrading of deasphaltized oil in a catalytic process becomes economically feasible. Experimental results of deasphaltization of Boscan crude from Venezuela, using subcritical and supercritical carbon dioxide as deasphaltizing agent, are presented. Deasphaltization and demetalling with CO2 in the supercritical state is more effective. Under favorable conditions, the deasphaltized oil contains practically no asphaltenes and the metal content is reduced by 690 wt-%. The influence of n-heptane or n-pentane addition to the crude, which lowers viscosity and promotes flocculation, is also discussed. Furthermore, a multistage deasphaltization process is more efficient than a single stage process.
    Zusätzliches Material: 14 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130135
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  • 34
    Digitale Medien
    Digitale Medien
    Sensitivity analysis of catalytic conversion of n-C6 (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 277-288 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The present paper is a case study of an application of sensitivity analysis in chemical kinetics. Emphasis is laid upon chemical interpretation of sensitivity information and on identification of the most important model important model parameters. The kinetic model for reforming of C6 hydrocarbons proposed by Mobil [14] is extended to the analysis of the behavior of n-hexane conversion in an adiabatic reactor. The importance of six initial conditions (feed composition and initial temperature) is analyzed by the computation of normalized first order sensitivity gradients (y1o/y) (δyi/δy1o). The relative importance of 21 model parameters αj is estimated by the computation of normalized sensitivity gradients of the type (αj/yi) (δyi/δαj). The influence of the decisive model parameters ΔH6o and ΔH3o (activation enthalpies of benzene hydrogenation and methyl cyclopentane isomerization, respectively) as well as operating parameters is presented. The problem of uncertainly in the value of ΔH6o and its influence on the model solution is also sown. Finally, some advantages of the application of normalized gradients of the explanation of process behavior are discussed.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130138
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  • 35
    Digitale Medien
    Digitale Medien
    Modeling and simulation of reactions involving bifunctional catalysts (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 319-322 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A mathematical model based on experimental results is set up for a typical model reaction of hydrocarbon reforming, namely the dehydroisomerization of methyl cyclopentane. Computer simulations shows that the existing theory about the reaction path of hydrocracking reactions involving bifunctional catalysts may be only partly valid.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130143
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  • 36
    Digitale Medien
    Digitale Medien
    Inertial deposition on front and rear sides of ribbons at intermediate and high reynolds numbers (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 322-327 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Deposition of particles from gas flows on ribbons in normally expected on the front side. Collision efficiencies of ribbons are presented for this case, obtained by means of single particle trajectory computation, which is based on numerically determined flow fields in the Reynolds number range between 2 and 50 and on the potential flow model. Further, it is shown, that deposition of particles on the rear side can be caused by eddylike motion of the fluid in the wake of the ribbon. For this to occur, two conditions must be fulfilled: the free shear layer between the wake and the outer flow must be turbulent to cause lateral transfer of particles into the wake and the Stokes number may not exceed 0.5.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130144
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  • 37
    Digitale Medien
    Digitale Medien
    Anodic dehalogenation of 1,2-dichloroethane in aqueous electrolytesDedicated to Professor Dr. Karl-Hans Simmrock on the occasion of his 60th birthday (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 371-375 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A solution of 0.1 M 1,2-dichloroethane in 1 M H2SO4 was anodically converted to CO2, Cl2 and HCIO4 as the main products at smooth platinum. The current efficiency for CO2 exceeds 60% at low current densities, while HClO4 is obtained with about 20% current efficiency. Chlorinated products such as 1,2′,2-trichloroethane are formed in negligible amounts. Platinum plays a distinctive role as anode material and shows a reaction limited anodic prewave. Our experimental findings lead to a mechanism, whereby DCE is initially hydroxylated to form chloroacetaldehyde chlorohydrin which releases HCl and becomes rapidly further oxidized to monochloroacetic acid. The cleavage of the C—C bond proceeds via its anodic decarboxylation. Possible practical applications in the field of anodic water purification and in the direct electrosynthesis of vinyl chloride are discussed.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130150
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  • 38
    Digitale Medien
    Digitale Medien
    Collection of fine adhesive and cohesive dusts with pluse-jet fabric filersPaper presented by E. Schmidt at the “Jahrestreffen der Verfahrens-Ingenieure”, Berlin, September 27 to 29, 1989. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 402-410 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The collection of reactive and therefore extremely adhesive and cohesive fine particles (〈 1 μm) by means of bag filters with pulse-jet cleaning may present problems. The electron-beam dry scrubbing (EBDS) process, used to remove SO2 and Nox in a power plant of the Badenwerk AG, Karlsruhe, serves as an example. To solve the occurring problems and achieve a satisfactory filter performance, extensive know-how of process engineering is necessary. This contribution deal with the following aspects: construction of the cleaning system, selection of filter medium, precoating, and dosage of an auxiliary dust during filtration.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130155
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  • 39
    Digitale Medien
    Digitale Medien
    Measurement of transient deformations by double-pulsed holographyPaper presented by M. Hajduk at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 1-8 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Holographic interferometry is used for the determination of surface deformation of items of equipment. The material failure which caused the surface deformation can then be identified. Because a double-pulsed laser is used to plot the hologram, non-vibration stabilized holographic equipment is necessary. Thus, non-destructive testing of equipment components is also possible during plant operation. In this report, we present the experimental results of non-destructive testing of composite materials. We examined centrifugally cast pipes and filament wound pipes, which were made from glass fibre reinforced plastic and carbon fibre reinforced graphite. As a rule, the severity of failure is characterized by the apparent perturbation of its holographically stored fringe pattern. In this report, we present the experimental results which yield the relationship between the perturbation of interference fringes and the extent of the specific types of failure. Measurement results were compared with displacements calculated by the finite element method. By using the interferogram, and with the knowledge of tension stress beneath the surface, the size of the crack can be estimated. The size of the smallest detectable flaw was clearly smaller than the critical flaw size. Thus, holographic interferometry is suitable for detecting damage to cylindrical containers.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130102
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  • 40
    Digitale Medien
    Digitale Medien
    Breakthrough behaviour of a binary gas mixture with azeotropic adsorption equilibriumPaper presented by C. Persichini at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 8-14 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: This contribution reports on the breakthrough behaviour of binary gas mixtures with ideal and non-ideal multicomponent adsorption equilibria. Investigations were carried out on mixtures CO2/C2H4 and C2H4/C2H6, both adsorbed on molecular sieve 5A (ms5A). The adsorption equilibrium of the system CO2/C2H4/ms5A may exhibit azeotropic behaviour, which subsides with decreasing active pressure (= sum of partial pressures of adsorbable components) or on raising the temperature. In contrast, the system C2H4/C2H6/ms5A maintains its ideal behaviour also at higher active pressures or lower temperatures. Attempts to calculate the non-ideal adsorption equilibrium from measured single component isotherms have failed when known models were applied. The investigation of the effect of azeotropic equilibrium on the fixed bed adsorption led to intersecting breakthrough curves of the two components. This behaviour is due to a displacement of equilibrium caused by the change in the active pressure and partial pressures, and a superposed temperature effect. This can be shown by calculating the breakthrough curves with the equilibrium model.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130103
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  • 41
    Digitale Medien
    Digitale Medien
    Modelling of a fluidized bed bioreactor for immobilized enzymes (Part 2)Paper presented by T. Kiesser at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 80-85 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: In the first part of this contribution, a mathematical model was presented for a liquid fluidized bed using immobilized enzymes, with reversible Michaelis-Menten kinetics. This part is focused on the experimental results. The reaction kinetics of native and immobilized enzymes was determined in continuous stirred tank reactors under comparable conditions. The influence of external mass transfer was investigated in a fixed bed reactor column. The extend of pore diffusional resistance was examined in a continuous stirred tank reactor and with a numerical simulation. Hydrodynamics was measured in different reactor columns (diameter dt = 0.052 - 0.225 m; length L: 1.0-2.0m) and with a static mixer. Further, the concentration profile was determined in a fluidized bed reactor with side stream analysis for different biocatalyst samples, fluid velocities and bed heights. The simulation of experimental results indicates that they are well described by the developed model. Furthermore, the model is well suited to predicting the influence of specific parameters on the effective kinetics of the biocatalyst and the expansion of the fluidized bed.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130111
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  • 42
    Digitale Medien
    Digitale Medien
    Absorption of NO2/N2O4 in nitric acid (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 97-101 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Laboratory-scale measurements were performed on the absorption of NO2 gas into diluted nitric acid. The concentration of NO2 gas, which represents an NO2/N2O4 equilibrium, varied from 1000 to 20000 ppm, the carrier gas being nitrogen. The concentration of nitric acid ranged from 15 to 60 mass-%. The absorption experiments were carried out in a double stirred cell, with a defined gas/liquid interface as the mass transfer area. The liquid phase was conducted periodically and the gas phase continuously. Mass flow rates were determined. The well-known film model of absorption was used for analyzing the experimental results. Only the N2O4 species was considered to pass the gas/liquid interface. The measured data yielded values of HN2O4(k D1)1/2 as well as their variation with temperature and nitric acid concentration.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130113
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  • 43
    Digitale Medien
    Digitale Medien
    Modelling of thermal desorption of active coke loaded with sulphuric acid and ammonium sulphatePaper presented at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 101-112 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The BF-Uhde-Mitsui Process uses active coke for SO2- and NOx-removal from flue gases in the temperature range between 100 and 190 °C, Experimental methods of thermal regeneration were applied to the evaluation of the state of the adsorbent after use in flue gas cleaning and of the parameters for disrober design. A reaction model was derived from experiments carried out in differential and back-mix reactors. The parameters were evaluated by adaptation of the model to the adsorption spectra. The model was successfully applied to the regeneration of active coke in a fluidized bed reactor.
    Zusätzliches Material: 16 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130114
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  • 44
    Digitale Medien
    Digitale Medien
    Mass transfer in countercurrent and cocurrent bubble columns (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 113-118 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The hydrodynamic and mass transfer characteristics in countercurrent, cocurrent and liquid batch operations with various Newtonian liquids were studied experimentally using the same bubble column. Taking the effect of gas sparger geometries, operating variables and liquid properties into account, empirical correlations were obtained for the gas hold-up and the volumetric liquid-phase mass transfer coefficient.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130115
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  • 45
    Digitale Medien
    Digitale Medien
    Critical temperatures and pressures and high temperature vapour pressures of seven alcohols (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 125-130 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Critical temperatures and pressures have been determined experimentally for the four lowest n-alcohols, 2-propanol, 2-butanol, and 2-methyl-1-propanol, and are given in the penultimate line of Table 3. The last line of Table 3 lists the weighted mean critical pressures, with the corresponding critical temperatures obtained from he vapour pressure equation. Comparison with the corresponding data from standard reference books reveals deviations from the experimental data in some [2, 4] and incorrect critical pressure for ethanol in all five reference books quoted in Table 3. In addition, vapour pressure data were obtained for the same alcohols in the temperature range approaching the critical point. The measurements are reproduced by the simplified Clausius-Clapeyron equation with the constants and standard deviation given in Table 2.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130117
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  • 46
    Digitale Medien
    Digitale Medien
    Influence of geometric and thermophysical properties of reaction layer on sulphur dioxide oxidation in transient conditions (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 131-135 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The sulphur dioxide to sulphur trioxide oxidation process in a fixed bed catalytic reactor is simulated in the case of cyclic change in the direction of the reaction mixture feed. It is shown that, for transient condition, the amount of catalyst in the reactor may be substantially reduced by its partial substitution with inert material of suitable form, dimensions and thermophysical properties, at the end of the layer. This makes the direct regenerative heat transfer process in these zones controllable, producing the same conversion and overall height of the layer. The results are significant for sulphuric acid production from gases poor in sulphur dioxide.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130118
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  • 47
    Digitale Medien
    Digitale Medien
    Influence of gas flow on heat transfer in film condensation (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 136-143 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: For the dimensioning of condensers in film condensation, the heat transfer coefficient between film surface and cooled tube wall must be known. Generally, Nusselt equations are used which have been verified by experiments. When there is no significant gas flow, a large number of equations correlate the experimental. data very well. The description of heat transfer enhancement by a significant gas flow is not sufficiently covered by the available literature. For film wise condensation in a vertical tube, a calculation method is presented which reproduces this phenomenon characterized by the interfacial shear stress at the film surface. This method is based on the assumption that, in the proximity of gas flow, the condensation process also affects the interfacial shear stress. A comparison with known experimental local Nusselt numbers showed a good agreement with water as the fluid. For test fluid MWA, which was used by Blangetti, the measured values show only a moderate agreement with theoretical calculations. Possibly, this is related to entertainment which occurred during measurements at film Reynolds numbers of over 80.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130119
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  • 48
    Digitale Medien
    Digitale Medien
    Formation of Di-isobutene, main by-product of methyl tertiary butyl ethyl ether synthesis catalyzed by ion exchange resin (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 150-156 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: An experimental set-up is presented for the measurement of steady-state reaction rates in the liquid phase methyl tertiary butyl ether (MTBE) synthesis from isobutene and methanol using ion exchange resin as catalyst. This apparatus was used for a separate investigation of the main side reaction, i.e., the formation of isobutene dimers (DIB), in the temperature range between 60 and 90°C. The reaction catalyzed by Amberlyst 15 (A15) showed no steady-state behaviour, but the catalytic activity declined at a rate dependent on the reaction conditions. Time constants for activity loss were determined in the range from 3.5 to 30 h. The deactivated A15 catalyst could be regenerated through MTBE synthesis experiment. Deactivation is assumed to be caused by blocking of the microparticle gel phase by higher isobutene oligomers. The DIB formation, using 1-butene as solvent, was of 2nd order with respect to isobutene and showed an apparent activation energy of about 40 kJ/mol.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130121
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  • 49
    Digitale Medien
    Digitale Medien
    Evaluation of plug flow assumption in packed beds (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 161-171 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Knowledge of modelling and computer simulation is an essential prerequisite for type design and operation of packed bed systems. Unfortunately, the existing models are based on a number of weak assumptions of which plug flow can be considered as a common deficiency. Such a simplification would inevitably have a noticeable bearing on the accuracy of the final design and consequently calls for the development of a coherent mathematical description of the packed bed systems so that reliable design information can be explored. A two-dimensional heterogeneous transient model has been developed which allows for the radial variations of velocity and void age. The model equations have been solved using numerical approximation. The simulated results reveal significant differences between the present refined data and those established from existing plug flow models.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130123
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  • 50
    Digitale Medien
    Digitale Medien
    Measurements with multi-point microprobes: Effect of suspended solids on the hydrodynamics of bubble columns for application in chemical and biotechnological processesPaper presented by Chr. Wolff at the “GVC Working Party on Multiphase Flow”, Schliersee, Fed. Rep. Germany, April 13 to 15, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 172-184 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Many experimental studies reveal that suspended solids considerably alter the coalescence behaviour and hydrodynamic functions of wo-phase flow. But no systematic efforts have yet been undertaken to separate the effects of different particle properties on local gas hold-up, bubble size and interfacial area gas/liquid. The aim of this paper is to present the local values of these parameters in three-phase fluidized beds of different solids, using miniaturized optical fiber and conductivity needle probes. It is shown that particle concentration, size and, in particular, density are decisive for the change in coalescence behaviour. Ranges of normal (ϱS 〉 ϱL) and inverse fluidization (ϱS 〈 ϱL) must be distinguished and the flow regime also exerts a strong influence on the interactions between the dispersed phases, the transition point itself being a function of particle properties can be observed, This effect is evaluated for different column diameters, between 0.1 and 0.3 m.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130124
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  • 51
    Digitale Medien
    Digitale Medien
    Agitation of aerated emulsionsPaper presented by T. Schneider at the internal meeting of the GVC-working party “Mixing” at Breisach, West-Germany, 3 May, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 209-213 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Aerated emulsions are gaining significance in fermentation as well as in inorganic and organic chemistry. In these processes, liquid-liquid mass transfer can be the limiting step. Therefore, the effect of gassing rate on droplet size was investigated as a function of dispersed liquid phase concentration and power input in different vessels. At high power inputs, the droplet size decreased. With increasing dispersed phase concentration and gassing rate, the droplet size increased and its dependence on power input subsided.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130128
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  • 52
    Digitale Medien
    Digitale Medien
    Motionless mixers for the design of multitubular polymerization reactors (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 214-220 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Experimental investigations of thermal bulk polymerization of styrene in pilot plants of different sizes have been performed. Each pilot plant is composed of a tubular recycle reactor, connected in series with a tubular reactor, both completely filled with Sulzer motionless mixers. Kinetic, reactor and viscosity models have been verified in a wide range of styrene conversions (up to 96%) temperatures (up to 210 °C) and polystyrene molar masses (up to 360 000). Scale-up studies were carried out which confirmed that multitubular reactors of special design can be applied for industrial polymerization process.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130129
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  • 53
    Digitale Medien
    Digitale Medien
    Large-scale anaerobic/aerobic treatment of complex industrial wastewater using immobilized biomass in fluidized bed and air-lift suspension reactorsPaper presented by J. J. Heijnen at the GVC-VDI Congress “Verfahrenstechnik Abwasserreinigung”, Baden-Baden. October 17 to 19, 1988. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 202-208 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Warm concentrated industrial wastewaters are preferably treated in an anaerobic reactor for reasons of energy generation and low surplus sludge production. Problems to be solved in the practical application concern a low growth rate of the micro-organisms, their low settling rate, process instability and the need for after treatment of the noxious anaerobic effluent which often contains NH4+ and HS-. The use of biomass immobilized on small suspended carriers (〈 0.5 mm) has proven to be a suitable means to overcome most of these problems. Results are presented on pilot and full-scale pretreatment of industrial wastewater in an anaerobic 2-state fluidized bed reactor for CH4-production and laboratory and pilot scale post-treatment of the anaerobic effluent, which contains NH4+ and HS- in an aerobic air-lift suspension reactor for the production of NO3- and SO42-.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130127
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  • 54
    Digitale Medien
    Digitale Medien
    Contribution to solving the problem of dioxins generated during waste incinerationPaper presented by H. Vogg at the “Jahrestreffen der Verfahrens-In-genieure”, Berlin, Seotember 27 to 29, 1989. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 221-229 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The production of dioxins/furans during waste incineration, and particularly the development of measures for minimizing the amount of generated pollutants, continue to command a considerable scientific as well public interest. Experiments are reported which were performed at the TAMARA municipal solid waste pilot incineration, erected on the premises of the karlsruhe Nuclear Research Centre. These experiments show that the solid waste mass flow rate and moisture content influence the dioxin/furan formation, Good removal efficiencies of dioxins/furans have been In wet cleaning. Hydrogen peroxide added to the crude gas is an interesting “killer” reagent for dioxins/furans.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130130
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  • 55
    Digitale Medien
    Digitale Medien
    Study on regeneration of diesel particulate filter using a laboratory reactor (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 251-258 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Regeneration of diesel particulate filters can be accomplished by complete combustion of a collected particulate. A reactor has been developed for study of the regeneration in the presence of catalysts, additives and ignition aids. This reactor allows an accurate measurement of soot ignition temperatures and a kinetic study of soot oxidation with an undisturbed soot layer and under a defined gas composition. Results of various investigations carried out with this reactor are presented.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130134
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  • 56
    Digitale Medien
    Digitale Medien
    Transport effects in catalytic fluidized-bed reactorsPaper presented at the Third National Meeting of Chemists, Dhahran, Saudi Arabia, March 12-14, 1989. (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 273-277 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The majority of the fluidized-bed reactor models are models are rooted in the tacit assumption that transport between the bubble, cloud, and emulsion phases occurs in series with chemical reaction. A more realistic model that anticipates simultaneous transport and reaction is presented in terms of a fluid-bed effectiveness factor which embraces the limits between chemical and mass transport control. Analysis of the predictive capacity of this model vis-a-vis the Kunii-Levenspiel model reveals signal differences in chemical conversion.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130137
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  • 57
    Digitale Medien
    Digitale Medien
    Search for optimal geometry of a conical turbine agitator for heat transfer in stirred vessels (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 384-392 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Simultaneous measurements of power consumption P and heat transfer coefficient α for a jacketed, baffled, agitated vessel of diameter D = 0.45 m, equipped with a conical turbine, were carried out. The following geometric parameters of the agitator were tested: diameter d, blade width b and number Z, and distance from the bottom of the vessel to the lower edge of the blade h. The results of these investigations were generalized mathematically. On the basis of optimization, the best geometric parameters with respect to heat transfer are proposed for the conical turbine agitator.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130152
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  • 58
    Digitale Medien
    Digitale Medien
    The Markov process approach to modelling of residence of time distributions in flow systems (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 422-425 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The Markov process approach, as used in the modelling of particle residence time distribution in a flow system of interlinked compartments, has been compared with the deterministic model of a complex reaction system of the first order. In the latter model, interfacial reactions take place between flowing phases, corresponding to the compartments in the stochastic model. It has been demonstrated that the two approaches are equivalent. A direct method of calculating the higher moments of the residence time distribution has been verified.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130157
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  • 59
    Digitale Medien
    Digitale Medien
    Effect of dispersions of CSD in continuous MSMPR crystallizers (1990)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 13 (1990), S. 426-431 
    Details
    ISSN: 0930-7516
    Schlagwort(e): Chemistry ; Industrial Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A general model is proposed to predict the crystal size distribution from multistage MSMPR Crystallizers taking into account shape factor, birth size and growth rate dispersions. Two cases, namely nucleation in the first crystallizer and the same process in all crystallizers have been considered. The developed equations can be solved easily by the Monte Carlo technique. The model represents an extension of the earlier work of Sen Gupta and Dutta.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/ceat.270130158
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  • 60
    Digitale Medien
    Digitale Medien
    Masthead (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990) 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110101
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  • 61
    Digitale Medien
    Digitale Medien
    SCF, MP2, and CEPA-1 calculations on the OH ‥ O hydrogen bonded complexes (H2O)2 and (H2O-H2CO) (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1-18 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Counterpoise corrected ab initio calculations are reported for (H2O)2 and H2O-H2CO. Geometry searches were done in the moment-optimized basis DZP' at the SCF, MP2, and CEPA-1 levels of theory, followed by more accurate single-point calculations in basis ESPB, which includes bondfunctions to saturate the dispersion energy. The final equilibrium binding energies obtained are -4.7 ±0.3 kcal/mol for a near-linear (H2O)2 structure and -4.6 ±0.3 kcal/mol for a strongly bent HOH ‥ OCH2 structure. The energy difference between these systems is much smaller than in all previous ab initio work. Cyclic (C2h) and bifurcated (C2v) transition structures for (H2O)2 are located at 1.0 ±0.1 kcal/mol and 1.9 ±0.3 kcal/mol above the global minimum, respectively. A new partitioning scheme is presented that rigorously partitions the MP2 correlation interaction energy in intra and intermolecular (dispersion) contributions. These terms are large (up to 2 kcal/mol) but of opposite sign for most geometries studied and hence their overall effect upon the final structures is relatively small. The relative merits of the MP2 and CEPA-1 approaches are discussed are discussed and it is concluded that for economical reasons MP2 is to be preferred, especially for larger systems.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110102
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  • 62
    Digitale Medien
    Digitale Medien
    A data compression method applicable to first-order convergent iterative procedures (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 45-57 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A data compression method is presented that is generally applicable to first-order convergent iterative procedures that employ subspace expansions or extrapolations based on successive correction vectors. This method is based on the truncation of insignificant information in successive correction vectors. Although the correction vectors themselves may be severely truncated with the proposed approach, the final solution vector may be represented to arbitrary accuracy. A feature of the proposed method is that more slowly convergent iterative procedures allow the correction vectors to be more severely truncated without affecting the overall convergence rate. The method is implemented and applied to the iterative Davidson diagonalization method. If the compressed representation of the expansion vectors can be held in main computer memory, then a significant reduction in the I/O requirements is achieved.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110105
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  • 63
    Digitale Medien
    Digitale Medien
    Partial optimization of large molecules and clusters (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 67-75 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: By examining the displacement coordinate metric three modes of constrained optimization for large molecules and clusters are suggested. The first method corresponds to a conventional optimization using internal coordinates. The second mode has applications with respect to both internal and cartesian coordinates. The final mode is particularly interesting because it can result in computational savings. A mixture of both internal and cartesian coordinates is specified where these coordinates are usually a subset of the molecules or clusters total coordinate set. In the optimization only a subset of the energy derivatives need be evaluated reducing the computational effort associated with the gradient calculation.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110108
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  • 64
    Digitale Medien
    Digitale Medien
    Calculation of the nonlinear optical properties of molecules (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 82-87 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A finite-field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (μ), polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110110
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  • 65
    Digitale Medien
    Digitale Medien
    Protein structure prediction using a combination of sequence homology and global energy minimization I. Global energy minimization of surface loops (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 121-151 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A procedure has been developed for global energy minimization of surface loops of proteins in the presence of a fixed core. The ECEPP potential function has been modified to allow more accurate representations of hydrogen bond interactions and intrinsic torsional energies. A computationally efficient representation of hydration free energy has been introduced. A local minimization procedure has been developed that uses a cutoff distance, minimization with respect to subsets of degrees of freedom, analytical second derivatives, and distance constraints between rigid segments to achieve efficiency in applications to surface loops. Efficient procedures have been developed for deforming segments of the initial backbone structure and for removing overlaps. Global energy minimization of a surface loop is accomplished by generating a sequence (or a trajectory) of local minima, the component steps of which are generated by searching collections of local minima obtained by deforming seven-residue segments of the surface loop. The search at each component step consists of the following calculations: (1) A large collection of backbone structures is generated by deforming a seven-residue segment of the initial backbone structure. (2) A collection of low-energy backbone structures is generated by applying local energy minimization to the resulting collection of backbone structures (interactions involving side chains that will be searched in this component step are not included in the energy). (3) One low-energy side-chain structure is generated for each of the resulting low-energy backbone structures. (4) A collection of low-energy local minima is generated by applying local energy minimization to the resulting collection of structures. (5) The local minimum with the lowest energy is retained as the next point of the trajectory. Applications of our global search procedure to surface segments of bovine pancreatic trypsin inhibitor (BPTI) and bovine trypsin suggest that component-step searches are reasonably complete. The computational efficiency of component-step searches is such that trajectories consisting of about 10 component steps are feasible using an FPS-5200 array processor. Our procedure for global energy minimization of surface loops is being used to identify and correct problems with the potential function and to calculate protein structure using a combination of sequence homology and global energy minimization.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110115
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  • 66
    Digitale Medien
    Digitale Medien
    Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 416-430 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A systematic analysis of the molecular electrostatic potential (MEP) is presented. This study has been performed with a twofold purpose: first, to study the MEP dependence with regard to the quality of the basis set used to compute the ab initio SCF wavefunction and second, to develop and to assess a new strategy for computing isoelectrostatic potential maps using the semiempirical MNDO wavefunction. The only differences between this procedure and the ab initio SCF MEP computation lie in the freezing of the inner electrons and in the origin of the first-order density matrix. The statistical analysis of MEPs computed for a large number of molecules from MNDO wavefunction and ab initio SCF wavefunctions obtained using STO-3G, 4-31G, 6-31G, 4-31G*, 6-31G*, and 6-31G** basis sets points out the ability of any wavefunction to reproduce the general topological characteristics of the MEP surfaces. Nevertheless, split-valence basis sets including polarization functions are necessary to obtain accurate MEP minimum energy values. MNDO wavefunction tends to overestimate the MEP minima depth by a constant factor and shows an excellent ability to reflect the relative variation of MEP minima energies derived from a rather sophisticated (6-31G*) basis set, lacking of the shortcomings detected in the semiempirical CNDO approximation.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110403
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  • 67
    Digitale Medien
    Digitale Medien
    Dynamics of peptides with fixed geometry: Kinetic energy terms and potential energy derivatives as functions of dihedral angles (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 487-492 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Expressions are derived for computing the kinetic energy of a peptide with fixed geometry, in terms of dihedral angles as generalized coordinates; other expressions required for the solution of Lagrange's equations are also presented. The peptide is regarded as held stationary at one end. We also outline the computations that are needed in calculating the components of the third derivative of a potential energy function that consists of a sum of pairwise interatomic interactions.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110407
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  • 68
    Digitale Medien
    Digitale Medien
    Combined application of pair potentials and the MM2 force field for the modeling of ionophores (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 819-828 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Complexes of alkali and alkaline earth cations with organic compounds are modeled by describing ionligand interaction energies with pair potentials and intraligand as well as interligand energies with the MM2 potential. New pair potentials for the interaction of Li+, Na+, K+, Mg2+, and Ca2+ ions are derived on the basis of 30,000 ab initio interaction energy values with 70 selected model ligand molecules. Various problems of the combination of these two basically different potentials are discussed. An application for the K+ complex of 18-crown-6 is presented. For more flexible ligands the introduction of three-body correction terms of the pair potentials seems necessary.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110705
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  • 69
    Digitale Medien
    Digitale Medien
    Electronic structure and photoelectron spectra of Sb2 and Sb4 from local-spin-density calculations. Model potential for Sb (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 924-929 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The geometry, electronic structure, and photoelectron spectra of Sb2 and Sb4 have been investigated employing the LCGTO-MP-LSD method. For both molecules the geometrical and spectroscopic constants computed using the VWN potential are in very good agreement with the available experimental data. The HeI photoelectron spectra were computed with different potentials (Xα, GL, HL, BH, and VWN). The calculated spectra are in excellent agreement with the experimental ones and the use of the VWN potential gives the most accurate results. The reliable results for molecules complement those for the Sb atom and show that the proposed LSD Model Potential is able to give an accurate description of the structural and spectroscopic properties of the title molecules.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110804
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  • 70
    Digitale Medien
    Digitale Medien
    Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 958-971 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Intermolecular potential functions have been developed for use in computer simulations of alkyl ethers. The simple OPLS model was adopted and parameterized to yield good descriptions of bimolecular and ion-molecule complexes as well as to reproduce experimental thermodynamic properties of liquid ethers. The principal testing featured Monte Carlo statistical mechanics simulations for liquid dimethyl ether (DME), ethyl methyl ether (EME), diethyl ether (DEE), and tetrahydrofuran (THF). Average errors of 1-3% are obtained for the computed densities and heats of vaporization including results for THF at pressures up to 5000 atm. The torsional motion about the central C—O bonds in EME and DEE was included in the simulations using rotational potential functions fit to results of molecular mechanics (MM2) calculations. The liquid-state environment is found to have negligible effect on the conformational equilibria.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110808
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  • 71
    Digitale Medien
    Digitale Medien
    Concise, open-ended implementation of Rys polynomial evaluation of two-Electron integrals (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 972-977 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A quadrature-point-driven implementation of the standard Rys polynomial method for computing two-electron repulsion integrals of gaussian basis functions has been found to be both concise and openended with respect to the angular momentum of the gaussian functions (i.e., s,p,d,f,g,…). These are important features in certain applications, such as molecular properties and property gradients.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110809
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  • 72
    Digitale Medien
    Digitale Medien
    Free energy perturbation calculations on models of active sites: Applications to adenosine deaminase inhibitors (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 994-1002 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Free energy perturbation calculations were performed to determine the free energy of binding associated with the presence of perhaps an unusual hydroxyl group in the transition state analog of nebularine, an inhibitor of the enzyme adenosine deaminase. The presence of a single hydroxyl group in this inhibitor has been found to contribute -9.8 kcal/mol to the free energy of binding, with a 108-fold increase in the binding affinity by the enzyme. In this work, we calculate the difference in solvation free energy for the 1,6-dihydropurine complex versus that of the 6-hydroxyl-1,6-dihydropurine complex to determine if this marked increase in binding affinity is attributed to an unusually hydrophobic hydroxyl group. The calculated ΔG associated for the solvation free energy is -11.8 kcal/mol. This large change in the solvation free energy suggests that this hydroxyl is instead unusually hydrophilic and that the difference in free energy of interaction for the two inhibitors to the enzyme must be at least ca. 20 kcal/mol. Although the crystal structure for adenosine deaminase is currently not known, we attempt to mimic the nature of the active site by constructing models which simulate the enzyme-inhibitor complex. We present a first attempt at determining the change in free energy of binding for a system in which structural data for the enzyme is incomplete. To do this, we construct what we believe is a minimal model of the binding between adenosine deaminase and an inhibitor. The active site is simulated as a single charged carboxyl group which can form a hydrogen bond with the hydroxyl group of the analog. Two different carboxyl anion models are used. In the first model, the association is modeled between an acetic acid anion and the modified inhibitor. The second model consists of a hydrophobic amino acid pocket with an interior Glu residue in the active site. From these models we calculate the change in free energy of association and the overall change in free energy of binding. We calculate the free energies of interaction both in the absence and presence of water. We conclude from this that the presence of a single suitably placed-CO-2 group probably cannot explain the binding effect of the-OH group and that additional interactions will be found in the adenosine deaminase active site.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110811
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  • 73
    Digitale Medien
    Digitale Medien
    Pseudopotential calculations for methyl compounds of zinc and magnesium (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1029-1037 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Pseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the M(CH3)n (M = Zn, Mg; n = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. The capability of a polarization potential on zinc to account for the valence shell contracting effect of core valence correlation is studied. Properties considered are geometries, force constants, Mulliken populations, ionization potentials, atomization, and binding energies. Differences in bonding between the two dimethyl compounds are discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110905
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  • 74
    Digitale Medien
    Digitale Medien
    AM1 study of acid-catalyzed hydrolysis of maleamic (4-amino-4-oxo-2-butenoic) acids (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1094-1100 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The acid-catalyzed hydrolysis mechanisms of maleamic (4-amino-4-oxo-2-butenoic) acids were studied using AM1 method. The reaction proceeded mainly in two steps: (1) nucleophilic attack of the undissociated carboxyl group on the adjacent aminocarbonyl carbon via a zwitterionic intermediate; and (2) the rate-determining proton transfer to form the zwitterionic tetrahedral intermediate. In each step, the hydration of water and hydronium ion molecules was important in stabilizing the polarized intermediates. The substituent effects at the amide moiety and the 2,3-positions of the maleamic acids were qualitatively estimated for each step.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110913
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  • 75
    Digitale Medien
    Digitale Medien
    Masthead (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990) 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540111001
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  • 76
    Digitale Medien
    Digitale Medien
    The application of molecular similarity calculations (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1139-1146 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A prescription for applying the method of molecular similarity calculations based on electrostatic potentials and fields is developed by consideration of a typical structure-activity series. Firm conclusions are drawn about the nature of the grid of points surrounding the molecules and about the choice of geometry, but options for point charges are less clearcut.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540111004
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  • 77
    Digitale Medien
    Digitale Medien
    Combinatorial models and algorithms in chemistry. The expanded Wiener number - a novel topological index (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 899-908 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: An expanded form of the Wiener number is suggested for characterization of molecular graphs and structure-property correlations. The simple, computer-oriented method for counting of the novel index is briefly discussed.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110802
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  • 78
    Digitale Medien
    Digitale Medien
    Automated conformational analysis: Directed conformational search using the A* algorithm (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1193-1205 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A common requirement in conformational analysis is the identification of a molecule's lowest energy conformations. The application of the A* algorithm to this problem is examined. The algorithm uses heuristic information about the problem domain to direct the search and has been implemented in a system for performing automated conformational analysis. The method is detailed and sample results presented. Some limitations of the approach are identified.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540111012
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  • 79
    Digitale Medien
    Digitale Medien
    Correlation of the acidity of substituted phenols, anilines, and benzoic acids calculated by MNDO, AM1, and PM3 with Hammett-type substituent constants (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1009-1016 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Heats of formation and net atomic charges of some 120 structures involving substituted phenols, anilines, and benzoic acids and the corresponding anions were calculated by MNDO, AM1, and PM3 semiempirical methods. The gas phase acidities of substituted phenols and anilines and the net atomic charges on the anionic heteroatoms of the corresponding anions have been successfully correlated with σ- constants. Moreover, good correlations with σ were found for the charges on the acidic hydrogens of substituted phenols and anilines. In contrast, the gas phase acidities of substituted benzoic acids and the charges on the anionic oxygens of the corresponding anions are better correlated with Taft σ° constants. Comparisons of these results with experimental data and ab initio theoretical calculations indicate that AM1 and PM3 methods are much better than MNDO in predicting the acidity of aromatic compounds.
    Zusätzliches Material: 8 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110902
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  • 80
    Digitale Medien
    Digitale Medien
    Comparative study of imidazole hydration: Ab initio and electrostatic calculations vs. Cambridge structural database analysis (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1038-1046 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: We studied geometries and energies of complexes between water and neutral or protonated imidazole by ab initio molecular orbital calculations using the 4-31G basis set with and without the counterpoise correction. Positions of hydration sites and relative binding energies could be also estimated by using the electrostatic field map of imidazole as calculated by our bond increment method. The reliability of the calculations is confirmed by comparing the geometries of the imidazole-water complex to the experimental ones from the Cambridge Structural Database. These were obtained by X-ray diffraction studies on crystals with water bound to a molecule containing the imidazole fragment.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110906
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  • 81
    Digitale Medien
    Digitale Medien
    Molecular mechanics calculations of several lanthanide complexes: An application of the random incremental pulse search (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1061-1071 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A new method for the evaluation of metal complexes with molecular mechanics calculations is described. The method has been employed to determine the global minimum energy conformations of three seven-coordinate lanthanide complexes. The method searches the potential energy surface of the metal complexes for the global minimum structure using the recently reported Random Incremental Pulse Search (RIPS). The molecular mechanics calculations were performed using the MM2 metal-extended force field (MM2MX). This force field excludes 1-3 bending terms about the metal center and, instead, explicitly includes 1-3 nonbonded van der Waals interactions. This affords a model based mainly on steric interactions about the ligating atoms, and removes the necessity of specifying ligand-metal-ligand bond angles for seven-coordinate and higher metal complexes in which no preferred bond angle can be proficiently determined. The calculated minimum-energy structures were well known seven-coordinate conformations in all cases, and a comparison with X-ray crystallographic is presented.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110908
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  • 82
    Digitale Medien
    Digitale Medien
    MRD-CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1076-1079 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The method of approximation of the frozen molecular fragment (FMF) we derived has been applied to calculations of proton affinities. Results are in good agreement with experimental data and extended basis set calculations.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110910
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  • 83
    Digitale Medien
    Digitale Medien
    Molecular mechanics study of myelin basic protein peptide 87-118: Some local energy minima (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1087-1093 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Myelin basic protein (MBP) is the major extrinsic protein of the myelin sheath in the central nervous system. It is this protein that is destroyed in such demyelinating diseases as multiple sclerosis. We have examined the predicted structures of one segment of MBP using the molecular mechanics program ECEPP83 developed by Scheraga and co-workers as modified by Chuman, Momany, and Schafer. We have focused upon a segment, 87-118, containing the Pro-Pro-Pro sequence (residues 100-102), which has been predicted from standard algorithms to exist in a hairpin loop connecting anti-parallel beta-strands. Several local energy minima have been found and reported. Tripoline sequences are not rare in proteins, but their structure and function is still uncertain.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110912
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  • 84
    Digitale Medien
    Digitale Medien
    PRODEN: A new program for calculating integrated projected populations (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1101-1110 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Two new computational methods for the evaluation and partitioning of projected, planar, and averaged slab electron densities, implemented in the program PRODEN, are presented. The new algorithms for the projection, demarcation, and integration of electron densities are described and evaluated in terms of speed and numerical accuracy. Integrated Projected Populations are analyzed and some of the advantages and limitations of the methods are discussed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110914
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  • 85
    Digitale Medien
    Digitale Medien
    The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 930-942 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The effect of the addition of diffuse functions of sp type on the first row atoms (and/or of d type on phosphorus) to a MINI-1 minimal basis set is evaluated by comparing the SCF description of the interaction energy and its decomposition, counterpoise (CP) corrected and uncorrected for basis set superposition errors (BSSEs), with that produced by extended basis sets (6-31G** and 3-21G+) as well as by basis sets (6-31G** + VPS and (2d)S), previously successfully tested, designed to minimize the BSSE. The systems considered are a few anions (F-, HCOO-, H2PO-4) H-bonded to water; the basis set performance on a different geometry (bifurcated instead of linear) of the phosphate-water adduct was also considered. An additional comparison with the interaction energy in a neutral dimer, (HF)2, was carried out. The addition of diffuse functions to the MINI-1 basis set, instead of resorting to extended basis sets, seems to be a sensible choice for anions. The equilibrium distance is shifted towards the reference basis set value at the CP corrected level as well as at the uncorrected one. The spread of the energy due to the basis set is hardly distinguishable when the CP corrected values are plotted. The description of the interaction energy in dimers involving phosphorus is improved using d type diffuse functions.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110805
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  • 86
    Digitale Medien
    Digitale Medien
    Masthead (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990) 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110901
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  • 87
    Digitale Medien
    Digitale Medien
    Theoretical analysis of the electronic spectrum of GeH4 from ab initio CI calculations (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1017-1020 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Ab initio CI calculations using pseudopotentials to describe germanium inner electrons are carried out on the low-lying excited singlet states (T2) of GeH4. A theoretical analysis of these states in terms of Mulliken population of Rydberg orbitals for each state and oscillator strengths allow us to reinterpret its experimental Vacuum UV electronic spectrum.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110903
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  • 88
    Digitale Medien
    Digitale Medien
    GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1047-1060 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a set of spheres with van der Waals radii, centered on the atoms or group of atoms of the molecule. GEPOL computes the MS by first searching the spaces inaccessible to the solvent and consequently filling them with a new set of spheres. Here we study the behavior of the method with its parameters, presenting several examples of application.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110907
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  • 89
    Digitale Medien
    Digitale Medien
    A boundary element method for molecular electrostatics with electrolyte effects (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1080-1086 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A boundary element method is developed to compute the electrostatic potential inside and around molecules in an electrolyte solution. A set of boundary integral equations are derived based on the integral formulations of the Poisson equation and the linearized Poisson-Boltzmann equation. The boundary integral equations are then solved numerically after discretizing the molecular surface into a number of flat triangular elements. The method is applied to a spherical molecule for which analytical solutions are available. Use is made of both constant and linearly varying unknowns over the boundary elements, and the method is tested for various values of parameters such as the dielectric constant of the molecule, ionic strength, and the location of the interior point charge. The use of the boundary integral method incorporating the nonlinear Poisson-Boltzmann equation is also briefly discussed.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110911
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  • 90
    Digitale Medien
    Digitale Medien
    General quantum mechanical operators. An open-ended approach for one-electron integrals with Gaussian bases (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 105-111 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A universal computational approach for evaluating integrals over gaussian basis functions for general operators of the form \documentclass{article}\pagestyle{empty}\begin{document}$$x^{k_x } y^{k_y } z^{k_z } \{ (\frac{\partial }{{\partial x'}})^{l_x } (\frac{\partial }{{\partial y'}})^{l_y } (\frac{\partial }{{\partial z'}})^{l_z } \frac{1}{{r'}}\} (\frac{\partial }{{\partial x}})^{m_x } (\frac{\partial }{{\partial y}})^{m_y } (\frac{\partial }{{\partial z'}})^{m_z } x^{n_x } y^{n_y } z^{n_z }$$\end{document} is presented. The implementation is open-ended with respect to the types of basis functions (s, p, d, f, g, h…) and with respect to the integers that specify the operator. These one-electron integrals comprise operators associated with electrical and magnetic properties of molecules and include those needed to find multipole polarizabilities, multipole susceptibilities, chemical shifts, and so on. The scheme also generates the usual kinetic, nuclear attraction, and overlap operators.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110113
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  • 91
    Digitale Medien
    Digitale Medien
    Computational chemistry applied to the design of chiral stationary phases for enantiomeric separation (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 181-193 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A general computational scheme for the rational design of chiral stationary phases for the chromatographic separation of enantiomers has been established. The developed scheme was based on applying different interaction models (force field methods versus semi empirical quantum chemical methods), different docking algorithms (systematic grid search methods versus interactive methods guided by rules based on binding modes) and different levels of approximations (rigid versus flexible docking) to a representative test problem containing the 3,5-dinitrobenzoyl group. The computational methods in use covered the most sophisticated methods which could presently be applied to problems of such a size (about 80 atoms). It has been shown that the current computational approaches using rigid body approximations for the docked molecules and simple molecular mechanics (not taking pi-“effects” into account) are invalid in view of the required predictive precision of about 1-2 Kcal/mole for the differential binding energy. Another surprising result was the failure of the commonly used systematic search methods in determining the most favorable binding modes. Based on our calculations on the representative test problem we propose a new arrangement for the most stable complexes without parallel stacking of the aromatic pi-donor and the 3,5-dinitrobenzoyl pi-acceptor systems.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110204
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  • 92
    Digitale Medien
    Digitale Medien
    On the enumeration and generation of polyhex hydrocarbons (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 223-235 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A novel efficient computer-oriented approach, based on the DAST (dualist angle-restricted spanning tree) code, is introduced for enumeration and generation of planar polyhex hydrocarbons. It is much faster than other approaches in the literature. The numbers of planar polyhex hydrocarbons with 14 hexagons are reported for the first time.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110208
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  • 93
    Digitale Medien
    Digitale Medien
    Effects of computational variations for determining binding energies of diastereomeric complexes when using MM2 (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 242-248 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Variations of a procedure have been examined for minimization of the energies, calculated using MM2, of two docked molecules. After doing the intramolecular minimization of the individual molecules, randomized orientations of the rigid molecules were brought together to form complexes and the nonbonded energies of interaction were then minimized. Next, pairs having energies within 4.0 kcal/mol of the most stable pair were minimized further by atom-by-atom relaxation of the complex. Only two repetitions of the last two steps were found to give values within 0.001 kcal/mol in more than 90% of the cases. Compared to two other variations of the procedure, this method appeared to avoid erroneous (local, not global) minima. Finally, this overall procedure was tested against chromatographic data in the literature. Using only the most stable comformer of each species, the results appeared to be in qualitative agreement with fractionation data for enantiomeric aminoethanes on a chiral packing very similar to the one modeled here.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110210
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  • 94
    Digitale Medien
    Digitale Medien
    η5-P- or η4-P-Coordination in apically oxygenated phosphoranes? An ab initio study of PH4O-, PH4O- · E (E = Li+, NH4+, and HF) and related fluorinated oxyphosphoranes (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 249-264 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Structural optimizations of the apically substituted isomer of PH4O- and the diapically substituted isomer of PH3FO- with diffuse-function augmented 3-21G* basis sets and with the 6-31 + G* and 6-31 + + G* basis sets result in P-η4-coordination in these anions. The structures obtained are those of a hydride or fluoride ion “solvated” by or complexed with phosphine oxide, rather than phosphoranes. In contrast, 3-21G* basis sets without diffuse functions on the atom in the trans-apical position with regard to the oxy-substituent yield P-η5-phosphorane structures that appear to be computational artifacts of the small basis set; the formation of the P-η4-geometries is curtailed by the insufficient functional description of the potential trans-apical nucleophilic leaving group. The overall neutral apical isomers of PH4O- · E(E = Li+, NH4+), the diapical isomer of PH3FO-Li+, as well as the model-solvated apical isomer of PH4O- · HF favor P-η5-phosphorane geometries at all of these computational levels. The mechanism by which the E-group alters the electronic structures within PH4Oa- is discussed based on the geometries, the molecular orbitals, and electron density analysis techniques.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110211
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  • 95
    Digitale Medien
    Digitale Medien
    Theoretical study of adsorption of hydrocarbons on graphite (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 291-296 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The adsorption of methane, ethane, propane, n-butane, ethylene, propene, 1-butene, 1,3-butadiene, acetylene, benzene, toluene, naphthalene, anthracene, and pyrene on the basal plane of graphite has been studied by means of a semiempirical method proposed by Fraga based on a 1/R expansion of atom-atom pair potentials. The energies of interaction obtained agree reasonably well with experimental data and statistical calculations. The orientation of the adsorbed molecules relative to the graphite surface rendered by Fraga's method improves the picture provided by other calculations with empirical potentials. These results display Fraga's method as an economical alternative for the study of physisorption of hydrocarbons on the graphite surface.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110303
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  • 96
    Digitale Medien
    Digitale Medien
    On the validity of polarization and correlation additivity in ab initio molecular orbital calculations (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 311-313 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab initio calculations, resulting in a great savings in time. While this approach has been shown to perform acceptably in some cases, a systematic study has not been published. We examined 35 species and computed the heats of reaction for 15 processes at the 6-31G level of theory using polarization and correlation correction up to the MP4 level. The same items were then treated by an additive procedure to attain the same level of theory. We also examined the conrotrary ring opening of cyclobutene. Our results indicate that the errors do cancel to some extent but that the uncertainty associated with open shell species is significantly larger than closed shell systems. This calls into question the use of the procedure in predicting the properties of transition states.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110305
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  • 97
    Digitale Medien
    Digitale Medien
    First and second derivative matrix elements for linear and out-of-plane bending motion (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 336-345 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Simplified formulas for first and second derivatives of the internal coordinates with respect to Cartesian coordinates are reported for linear and out-of-plane bending motion. They are expressed in a local coordinate system and then rotated to a space-fixed Cartesian coordinate system. For linear motion the important points are: (1) the invariance of the energy with respect to translational and rotational coordinate transformations and (2) the presentation of derivatives of the energy in terms of (α - π)2 rather than (α - π), where α is the bond angle, to avoid indeterminant forms. By factoring the second derivatives of the energy with respect to (α - π) and sinα, analysis in this local coordinate system avoids division by sinα as α → π. The formulas describe linear systems without the need to project the motion onto two perpendicular planes. When the angle is exactly π two degenerate directions arise, and the coordinate axes perpendicular to the axis of the linear sequence of atoms may be chosen arbitrarily. Further refinements and clarifications of methods reported previously to obtain matrix elements for linear and out-of-plane motion are presented.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110308
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  • 98
    Digitale Medien
    Digitale Medien
    On the use of series to integrate rate equations (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 382-395 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The coefficients in power series, in the variable time, describing coupled nonlinear chemical reactions are easily obtained from a recursion relation. Since these series have a limited radius of convergence they are not very useful as such. If the series are inverted to give time as a function of the appropriate power of a progress variable, the new series converge over the entire time course of the reaction. If, further, the long-time asymptotic behavior, obtained from the linearized kinetic equations, is used, one can obtain a series expansion for a function that describes the correct short-time behavior. This function can be estimated very well using truncated series. The method works well for consecutive nonlinear reactions where the progress variables are monotonic functions of time; this includes many cases where the concentrations of intermediate species go through a maximum as the reaction progresses.
    Zusätzliches Material: 19 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110313
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  • 99
    Digitale Medien
    Digitale Medien
    Calculating electrostatic forces from grid-calculated potentials (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 401-409 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The accurate calculation of forces from finite difference potentials is very important, especially in the area of Brownian dynamics simulations. Test charge methods are typically used to calculate these forces. In these methods, the potential is calculated with one group of charges present, then the force on a second set of charges is calculated as the negative of the gradient of the potential times the charge. The test charge methods for calculating forces between solute molecules have been compared with more accurate methods and then regions of validity of the test charge methods explored. The test charge methods neglect certain reaction field effects. It is found for the simple charged systems studied that beyond a center-to-center separation of about twice the sum of the molecular radii the test charge approximations can be quite good. For polar molecules with no net charges, however, the corrections can be significant to even longer ranges.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110315
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  • 100
    Digitale Medien
    Digitale Medien
    Atomic charges derived from semiempirical methods (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 431-439 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: It is demonstrated that semiempirical methods give electrostatic potential (ESP) derived atomic point charges that are in reasonable agreement with ab initio ESP charges. Furthermore, we find that MNDO ESP charges are superior to AM1 ESP charges in correlating with ESP charges derived from the 6-31G* basis set. Thus, it is possible to obtain 6-31G* quality point charges by simply scaling MNDO ESP charges. The charges are scaled in a linear (y = Mx) manner to conserve charge. In this way researchers desiring to carry out force field simulations or minimizations can obtain charges by using MNDO, which requires much less computer time than the corresponding 6-31G* calculation.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110404
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