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  • 1995-1999  (895)
  • 1995  (895)
  • Engineering General  (737)
  • crystal structure  (158)
  • Nuclear reactions
  • 1
    Electronic Resource
    Electronic Resource
    Linear and Nonlinear Optical Properties Of Racemic (±)2-(α-Methylbenzylamino)-5-Nitropyridine Single Crystals (1995)
    Springer
    Optical review 2 (1995), S. 128-131 
    Details
    ISSN: 1349-9432
    Keywords: organic crystal ; racemic form ; second-harmonic generation ; refractive index ; nonlinear optical coefficient ; crystal structure ; oriented-gas model
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Linear and nonlinear optical properties of racemic (±)2-(α-methylbenzylamino)-5-nitropyridine ((±)MBANP) single crystals have been comprehensively investigated and compared with those of the enantiomorph (–)2-(α-methylbenzylamino)-5-nitropyridine ((–)MBANP) crystals. (±)MBANP crystal exhibits very high chemical and physical stability, but relatively small nonlinear optical coefficients (d31 = 6.8 pm/V, d32 = 4.7 pm/V, d33 = 0.84 pm/V). A comparison between the nonlinear optical coefficients of (±)MBANP and (–)MBANP demonstrates the validity of the oriented-gas model in molecular crystals that neglects all the contributions from intermolecular interaction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s10043-995-0128-5
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  • 2
    Electronic Resource
    Electronic Resource
    Inclusion compounds of (±) gossypol. Structure of the gossypol-n-valeric acid (1/2) coordinato-clathrate (1995)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 22 (1995), S. 187-201 
    Details
    ISSN: 1573-1111
    Keywords: Inclusion compounds ; gossypol ; crystal structure ; hydrogen bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The crystal structure of the inclusion compound of gossypol withn-valeric acid as a guest molecule has been determined by X-ray structure analysis. The crystals of C30H30O8·(C5H10O2)2, are triclinic, space group $$P\bar 1$$ ,a=6.912(2),b=14.506(3),c=19.387(4) Å, α=78.85(2)°, β=83.92(3)°, γ=86.78(3)°V=1895(1) Å3,Z=2,D x=1.267 g cm−3, μ (CuK α)=0.768 mm−1,T=292 K. The structure has been solved by direct methods on intensity data collected for a twinned crystal and refined to the finalR value of 0.062 for 1606 observed reflections and 470 refined parameters. Gossypol-n-valeric acid (1/2) coordinato-clathrate is not isostructural with any of the previously investigated gossypol inclusion compounds but shows some structural similarities to gossypol-acetic acid (1/1). The host and one of the carboxylic acid molecules are connected via hydrogen bonds into molecular assemblies of a column type which are further bonded to centrosymmetric dimers of the secondn-valeric acid molecule. In effect, host and guest molecules are assembled into layer-type H-bonded aggregates. Structural features common to gossypol-n-valeric acid (1/2) and other earlier reported gossypol inclusion compounds are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00707082
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  • 3
    Electronic Resource
    Electronic Resource
    The 7.25-hydrate oftert-butylamine. A semi-clathrate and complex variant of the cubic 12 Å structure type (1995)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 22 (1995), S. 145-154 
    Details
    ISSN: 1573-1111
    Keywords: tert-Butylamine 7.25 H2O ; amine hydrate ; semi-clathrate ; clathrate hydrate ; hydrate ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Of the various hydrates oftert-butylamine, the title compound has been identified as the second-highest, melting incongruently at −19°C. Its crystal structure (orthorhombic, space groupPca21,Z=32 formula units per unit cell,a=24.80,b=16.440,c=25.29 Å) and the exact composition have been determined from X-ray diffraction at −150°C. The hydrate is a rather complex semi-clathrate, with the amine molecules not merely encaged, but also hydrogen-bonded, in a three-dimensional water host structure, which in turn is not fully four-connected. Nevertheless, it bears a clear relationship to the basic and genuine clathrate-hydrate cubic 12 Å type.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00707689
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  • 4
    Electronic Resource
    Electronic Resource
    TheO, O′-dibenzoyl derivative of (R, R)-tartaric acid as a host compound for simple organic ethers (1995)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 22 (1995), S. 211-219 
    Details
    ISSN: 1573-1111
    Keywords: (R, R)-Tartaric acid derivatives ; host-guest compounds ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract TheO, O′-dibenzoyl derivative of (R, R)-tartaric acid shows a good inclusion ability for diethyl and di-n-propol ethers. The two crystalline inclusion compounds have 1:1 stoichiometry and reveal isomorphous structures. Hydrogen bonded host molecules form chains running along thez axis of the unit cell and guest molecules join to these chains by short O−H...O hydrogen bonds. Hydrogen bonding in the crystals is characterized by a C(7)D first-order network. The ether molecules are in a fully extended conformation. They are accommodated in channel-like voids running along thex axis. Atomic displacement parameters are significantly larger for diethyl ether than for the di-n-propyl ether molecule reflecting less dense packing for this inclusion compound.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00707084
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  • 5
    Electronic Resource
    Electronic Resource
    Structure ofp-tetrakis-(4-nitrophenylazo)calix[4]-arene-4-picoline (1∶4) complex (1995)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 22 (1995), S. 33-40 
    Details
    ISSN: 1573-1111
    Keywords: Calixarene-dye ; crystal structure ; inclusion compound
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The structure of thep-tetrakis-(4-nitrophenylazo)calix[4]arene-4-picoline (1∶4) complex has been determined by X-ray crystallography. Crystals are monoclinic, space groupC2/c,a=24.9097) Å,b=8.425(6) Å,c=33.81(1) Å, β=101.13(2)°,D c =1.330 g/cm3,Z=4, finalR value =0.067. The cone conformation adopted by this azocalixarene is disturbed by the positions of the picoline molecules. Two of them are inside the macorocycle cavity and the two others are outside.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00706496
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  • 6
    Electronic Resource
    Electronic Resource
    New synthesis and complexing properties ofp-tert-butyldihomooxacalix[4]arene. Structure of its 1∶2 complex with tetrahydrofuran (1995)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 22 (1995), S. 119-130 
    Details
    ISSN: 1573-1111
    Keywords: Calixarene ; complexation ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new method is described for the synthesis of isolatedp-tert-butyldihomooxacalix[4]arene (CALO) with a 24% yield. The ability of CALO to form complexes in the solid state with small neutral molecules has been studied; the potential guests were common solvents bearing various chemical functions. The powder obtained after evaporation of the solvent has been characterized by the X-ray powder diffraction technique. Analysis of the patterns shows the non-complexation of linear alkanes and alcohols, but formation of complexes when the guest is cyclic or when it bears an amine or a ketone function. As illustration of the possible arrangement of molecules in complexes, the structure of the 1:2 complex with tetrahydrofuran (THF) is presented: the crystals are monoclinic, space groupP21/c,a=9.459(2) Å,b=17.286(2) Å,c=30.469(6) Å, β=92.52(2)o,V=4977(2) Å3,Z=4,D c=1.099 Mg m−3, λ=1.54178 Å, μ=5.6 cm−1,R=0.086 for 3590 reflections withF〉4σ (F); one of the THF molecules is inside the cavity of the macrocycle, while the other, in the interhost space, exhibits disorder. In the CALO molecule, three out of the fourtert-butyl groups are disordered which may induce the disorder of the THF molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00707687
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  • 7
    Electronic Resource
    Electronic Resource
    Crystal structure of supramolecular complexes formed by 18-crown-6 andcis-anti-cis-dicyclohexano-18-crown-6 (host) with 3,4-diaminofurazane (guest) (1995)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 23 (1995), S. 181-193 
    Details
    ISSN: 1573-1111
    Keywords: 18-crown-6 ; diaminofurazane ; crystal structure ; host-guest complexes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An X-ray—diffraction study is reported for two molecular complexes containing 3,4-diamino-1,2,5-oxadiazole as guest (G) with 18-crown-6 (18-C-6) andcis-anti-cis-dicyclohexano-18-crown-6 (DCH-6B) as host. Both complexes are of the polymeric-chain structure with the guest molecule bridging two crown neighbours. ComplexI: [18-C-6*G*H2O], 1∶1∶1, monoclinic,P21/n,a=8.171(1),b=15.042(2),c=16.209(6) Å, β=101.15(2)°, finalR-factor 0.068. ComplexII: [DCH-6B*G], 1∶1, monoclinicC2/c,a=21.212(4),b=9.380(2),c=13.049(3) Å, β=108.61(3)°, finalR 0.047.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00709576
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  • 8
    Electronic Resource
    Electronic Resource
    Crystal and molecular structures of binuclear caesium complexes with 1,3-calix[4]-bis-crown-6 and 1,3-calix[4]-bis-benzo-crown-6 (1995)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 23 (1995), S. 305-312 
    Details
    ISSN: 1573-1111
    Keywords: Bridged calix[4]arene ; caesium complex ; ditopic receptor ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The crystal structures of two binuclear complexes between caesium and 1,3-calix[4]-bis-crowns have been determined. Cs2 Bis-benzoC6(NO3)2. 3CHCl3 (1) in whichBis-benzoC6 is 1,3-calix[4]-bis-benzo-crown-6, crystallizes in the orthorhombic system: space groupPca2 1 a=19.513(10),b=15.382(5),c=23.708(9) Å,V=7116(5) Å3,Z=4. Refinement led to a final conventionalR value of 0.065 for 2321 reflections. The structure of (1) is analogous to those already reported withBis-C6, (in whichBis-C6 is, 1,3-calix[4]-bis-crown-6) and NO 3 − as a counter-ion. Cs2 Bis-C6(NCS)2 (2) crystallizes in the monoclinic system: space, groupC2 a=36.57(2),b=11.47(1),c=13.65(1) Å, β=109.03(5)°.,V=5415(6) Å3,Z=4. Refinement led to a final conventionalR value of 0.063 for 2227 reflections. Compound (2) is made of dimers bridged by a disordered NCS− ion. The crown ether chain conformations are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00707934
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal Structure of 2-Debenzoyl, 2-Acetoxy Paclitaxel (Taxol®): Conformation of the Paclitaxel Side-Chain (1995)
    Springer
    Pharmaceutical research 12 (1995), S. 337-341 
    Details
    ISSN: 1573-904X
    Keywords: 2-debenzoyl, 2-acetoxy paclitaxel ; docetaxel ; paclitaxel side-chain ; crystal structure ; solid state conformation ; intramolecular hydrogen bonding ; intermolecular hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Crystals of the C2-acetate analog of paclitaxel, grown from a mixture of isopropyl alcohol and methanol, belong to the space group P2l with a = 9.058(3), b = 18.306(5), c = 15.043(1) Å, β = 97.09(1)°, Z = 2, V = 2475.1(9)Å3, D calc = 1.269 gcm−3 and µ = 0.75 cm−1. The structure was determined by direct methods and refined to R(F) = 0.054 and wR(F) = 0.057 for 605 variables and 3496 observed reflections. The paclitaxel side chain possesses a conformation similar to that observed in the crystal structure of docetaxel (Taxotere®). A three dimensional network of hydrogen bonds is formed through solvent molecules and stabilizes the crystal lattice.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016236014766
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  • 10
    Electronic Resource
    Electronic Resource
    Effect of Humidity-Dependent Changes in Crystal Structure on the Solid-State Fluorescence Properties of a New HMG-CoA Reductase Inhibitor (1995)
    Springer
    Pharmaceutical research 12 (1995), S. 556-559 
    Details
    ISSN: 1573-904X
    Keywords: HMG-CoA reductase inhibitor ; SQ-33600 ; crystal structure ; hydrates ; solid-state fluorescence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract It has been shown previously that the disodium salt of a new HMG-CoA reductase inhibitor (SQ-33600) is capable of existing as a number of hydrate species [1]. Three crystalline solid hydrates and one liquid crystalline phase have been identified, each having a definite stability over a defined range of humidity. These forms have been found to exhibit varying fluorescence properties in their respective solid states, with differences in bandshapes and intensities being noted for each. These spectral variations have been correlated with the known pseudopolymorphism of the compound.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016206130213
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  • 11
    Electronic Resource
    Electronic Resource
    Lattice dynamics of (Ba/K)BiO3 (1995)
    Springer
    Journal of superconductivity 8 (1995), S. 595-598 
    Details
    ISSN: 1572-9605
    Keywords: (Ba/K)BiO3 ; lattice dynamics ; electron phonon coupling ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Electrical Engineering, Measurement and Control Technology , Physics
    Notes: Abstract The Lattice dynamics of Ba.6K.4BiO3 was investigated by inelastic neutron scattering on a superconducting single crystal (T c =26 K (midpoint)). At low frequencies the dispersion curves are very similar to those observed in BaPb.75Bi.25O3. Differences were found in the bond bending vibrations of the BiO6 octahedra which indicate that the binding in the K-doped compound is more ionic. Rather anomalous features were observed in the high frequency Bi-O bond stretching vibrations which resemble those observed in the high T c cuprates La1.85Sr.15CuO4 and YBa2Cu3O7. The observed frequency shifts are interpreted as the consequence from a strong electron phonon coupling. The data are compared to the results obtained on non superconducting Ba.98K.02BiO3.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00727434
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  • 12
    Electronic Resource
    Electronic Resource
    Comparison of the crystal structure and molecular models of N,N-diisobutyl-2-(octylphenylphosphinyl)acetamide (CMPO) (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 43-49 
    Details
    ISSN: 1572-8854
    Keywords: Molecular mechanics ; molecular dynamics ; MNDO ; CMPO ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of N,N-diisobutyl-2-(octylphenylphosphinyl)acetamide, or CMPO was recently determined. The compound crystallizes in the space group P21/c witha=13.446(6),b=22.280(7),c=17.217(7) Å, β=92.07(4)°, andD calc=1.05 g/cm3 forZ=8 @20°C). Molecular mechanics, molecular dynamics, and MNDO calculations were also performed on CMPO utilizing the SYBYL1 suite of programs. The results from these calculations are compared to the crystal structure and to similar calculations performed on CMPO using ALCHEMY2,3. In general, the results from the calculations agree fairly well with the parameters from the crystal structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01666193
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  • 13
    Electronic Resource
    Electronic Resource
    Nucleophilic additions of primary and secondary amines to pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 633-640 
    Details
    ISSN: 1572-8854
    Keywords: Amines ; crystal structure ; pentacycloundecane-8,11-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structures of three compounds formedvia nucleophilic attack of a heterocyclic secondary amine on PCU-8,11-dione, with the concomitant intramolecular attack of one keto oxygen on the carbon of the other ketone, are presented. In all three compounds, the bridging oxygen contains substantial p-character, and the bonds to the “attacking” nitrogen are significantly shorter than would be expected.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665969
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  • 14
    Electronic Resource
    Electronic Resource
    Dialkylimidazolium-sodium chloroaluminate ternary salt system: phase diagram and crystal structure (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 57-62 
    Details
    ISSN: 1572-8854
    Keywords: phase diagram ; buffered chloroaluminate ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The phase diagram of the buffered neutral aluminum chloride + 1-ethyl-3-methyl-1H-imidazolium chloride + sodium chloride (AlCl3-EMIC-NaCl) ternary melt system can be represented by a binary phase diagram composed of (EMI)AlCl4 and NaAlCl4. In the binary phase diagram, the salts are liquid at, or near, room temperature for a wide range of compositions. At the 1∶1 composition, the congruently melting compound (EMI)(Na)(AlCl4)2 with m.p.=36.7°C is formed. Crystals of this mixed organic-inorganic salt were grown for single crystal x-ray diffraction analysis. The compound crystalizes in the space group $$P\bar 1$$ with lattice parametersa=10.321(1) Å,b=10.895(3) Å,c=9.284(4) Å, α=98.31(2)°, β=100.83(4)°, γ=101.95(3)°. Data collected at −120°C gave final residuals ofR=0.037 andR w=0.045 using 2713 observed reflections. The packing diagram reveals Na+ ion zig-zag chains running along thea-axis with each Na+ surrounded by four AlCl 4 − units, reminiscent of NaAlCl4. The AlCl 4 − ions form a distorted square planar coordination sphere around Na+ at an average Na−Al distance of 3.76(4) Å. Using a sodium ionic radius of 1.16 Å, a new AlCl 4 − ionic radius of 2.60 Å is calculated. This radius is 0.21 Å shorter than the reported thermodynamic radius.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01667037
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  • 15
    Electronic Resource
    Electronic Resource
    X-ray structure of sesterterpene, 16β-acetoxy-24-methyl-12,24-dioxoscalaran-25-al (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 765-768 
    Details
    ISSN: 1572-8854
    Keywords: Sesterterpene ; scalaran ; crystal structure ; marine compound
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The molecular geometry of a tetracyclic sesterterpene has been determined by X-ray diffraction. The conformation of the aldehyde group as observed in the crystal structure supports the rationalization for the absence of aldehyde proton coupling in the nmr spectra of the compound. Crystal data: C28H42O5, M.W.=458.6; orthorhombic, P212121;a=10.797(2),b=29.270(9),c=8.033(1)Å,V=2538.7Å3,Dx=1.199 g cm−3;R=0.045 for 2287 observed reflections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01670333
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  • 16
    Electronic Resource
    Electronic Resource
    Crystal structure of decacalcium tetrapotassium hexakis (pyrophosphate) nonahydrate (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 219-222 
    Details
    ISSN: 1572-8854
    Keywords: Calcium phosphate ; calcium pyrophosphate ; calcium potassium pyrophosphate ; crystal structure ; layer-type structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of Ca10K4(P2O7)6·9H2O has been determined by single crystal X-ray diffraction. Crystals are hexagonal, space group P63cm witha=11.761(1),c=9.770(1) Å, andZ=1. The structure was refined toR=0.028 andR w=0.037 for 468 reflections withI≥3σ(I). The structure consists of a compact assembly of Ca and P2O7 ions arranged in layers perpendicular to thec-axis in a hexagonal array with relatively large open channels along thec-axis. The K ions and the water molecules are located in these open channels and are disordered.
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    URL: http://dx.doi.org/10.1007/BF01665172
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  • 17
    Electronic Resource
    Electronic Resource
    Unusual occurrence of photooxidation of a cage diol (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 295-298 
    Details
    ISSN: 1572-8854
    Keywords: Cage-diol ; crystal structure ; photooxidation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract An unusual photooxidation was noted upon photolytic cage closure of a substituted tricyclo[6.2.1.02.7]undecane-exo, exo-diol. The resultant compound, which may be regarded as a mono-reduced pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione, was characterizedvia X-ray crystallography. This species could be reduced to the tricyclo[6.2.1.02,7]undecane-endo, exo-diol under conditions previously shown to be inert for the parent dione.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01796053
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  • 18
    Electronic Resource
    Electronic Resource
    Crystal structures of twoN-substituted 2-thioxo-1,3-dithiole-4-carboxamides (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 463-467 
    Details
    ISSN: 1572-8854
    Keywords: 1,3-dithiole-4-carboxamides ; resonance effect ; short intramolecular S...O contact ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The two closely related compoundsN,N-dimethyl 5-(methylthio)-2-thioxo-1,3-dithiole-4-carboxamide1 andN-(p-methoxy-phenyl)-N-methyl 5-(methylthio)-2-thioxo-1,3-dithiole-4-carboxamide2 have been characterized by X-ray crystal structure determination. Crystal data for1: triclinic, $$P\bar 1$$ ,a=6.767(1),b=12.594(2),c=6.648(1) Å, α=101.38(1), β=93.37(2), γ=79.62(1)°,V=546.2 Å3,Z=2. Crystal data for2: monoclinic, Cc,a=19.836(4),b=6.057(1),c=15.860(3) Å, β=127.61(3)°,V=1509.5Å3,Z=4. The molecular structures of1 and2 show remarkable differences concerning the conformational behavior. These differences are related to the nature of the substituents at the nitrogen atom. The presence of an aromatic system in2 leads to an almost planar arrangement of the α-oxoketene dithioacetal moiety. This effect is accompanied by a short intramolecular S...O contact of 2.648(2) Å. In the absence of an aromatic system, as is the case for compound1, neither a resonance effect along the α-oxoketene dithioacetal fragment nor a short S...O distance is observed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665702
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  • 19
    Electronic Resource
    Electronic Resource
    The crystal structure of a heterobimetallic crown ether complex: [Na(dibenzo-18-crown-6)][FeCl4] (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 579-582 
    Details
    ISSN: 1572-8854
    Keywords: Dibenzo-18-crown-6 ; hetero bimetallic ; crown ether ; crystal structure ; ferric chloride
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Slow evaporation of a solution of ferric chloride and dibenzo-18-crown-6 in 3∶1 CH3CN∶CH3OH produced single crystals of the title complex. This heterobimetallic crown ether complex, [Na(dibenzo-18-crown-6)][FeCl4], crystallizes in the monoclinic space group P2t/n with cell parameters (at 22°C)a=14.608(6),b=10.466(9),c=17.276(9)Å, β=91.47(6)°, andD calc=1.46 g cm−3 for Z=4. The structure consists of discrete ions with the shortest Na ... Cl distance a lengthy contact of 3.56(1)Å. The average Na...O separation is 2.69(3)Å. The [FeCl4]− anion exhibits a distorted tetrahedral geometry with an average Fe−Cl bond length of 2.16(2)Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01667027
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  • 20
    Electronic Resource
    Electronic Resource
    Synthesis and structural characterization of [Au2Pd14(μ3-CO)7(μ2-CO)2(PMe3)11](PF6)2—An icosahedrally-based high nuclearity mixed metal cluster (1995)
    Springer
    Journal of cluster science 6 (1995), S. 71-91 
    Details
    ISSN: 1572-8862
    Keywords: Palladium ; gold ; cluster ; phosphine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract [Au2Pd14(μ3-CO)7(μ2-CO)2(PMe3)11](PF6)2 has been synthesized from [Pd8(CO)8(PMe3)7] and AuCl(PCy3) in the presence of TIPF6. It has been characterised on the basis of mass spectrometry, infrared and NMR spectroscopy, and a single crystal X-ray diffraction study. The structure is based on a palladium-centered Au2Pd11 icosahedron which shares an edge with a Pd5 trigonal bipyramid.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01175837
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  • 21
    Electronic Resource
    Electronic Resource
    Synthesis, chemical, and electrochemical characterization of the [Ag13{μ3-Fe(CO)4}] n− (n = 3, 4, 5) cluster anions: X-Ray structural determination of [N(PPh3)2]3 [Ag12(μ12-Ag){μ3Fe(CO)4}8]1 (1995)
    Springer
    Journal of cluster science 6 (1995), S. 107-123 
    Details
    ISSN: 1572-8862
    Keywords: Silver ; iron ; carbonyl ; cluster ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The oxidation of the [Fe(CO)4]2− dianion with Ag+ salts occurs through a particularinner-sphere mechanism, which involves an intermediate cascade of silver clusters stabilized by Fe(CO)4 ligands. The last detectable Ag-Fe cluster of the sequence is the [Ag13{μ-Fe(CO)4}8]3− trianion, which has been selectively obtained by using ca. 1.7 equivalents of Ag+ per mole of [Fe(CO)4]2−. The [Ag13{μ-Fe(CO)4}8]3−- trianion has been isolated in a crystalline state with several quaternary cations, and has been characterized by X-ray diffraction studies of its bis(triphenylphosphine)iminium salt. [N(PPh3)2]3 [Ag13{μ 3-Fe(CO)4}8]·2(CH3)2CO, monoclinic, space group P21 (No.4),a = 16.284(2) Å,b =18.767(5) Å,c = 25.905(4) Å,β = 90.46(1)°,V = 7916(3) Å3,Z = 2,R = 0.0324. The molecular structure of the anion consists of a centered cuboctahedron of silver atoms with the triangular faces capped by Fe(CO)4 units. Chemical reduction of ( Ag13{μ 3-Fe(CO)4}8]3− affords the corresponding [Ag13{μ 3-Fe(CO)4)8]4−, which in turn gives [Ag13{μ 3-Fe(CO)4)8]5− and [Ag6{μ 3-Fe(CO)4}4]– upon further reduction. Electrochemical investigations confirm the reversibility of the [Ag13{μ 3-Fe(CO)4}8]3−/4− redox change. Furthermore, in spite of some electrode poisoning effects, evidence of the existence of the [Ag13{μ 3-Fe(CO)4}8]5− pentaanion was obtained. The yet structurally uncharacterized [Ag6{μ 3-Fe(CO)4)4]2− dianion is quantitatively obtained by reaction of [Fe(CO)4]2− with ca. 1.5 equivalents of Ag+ or by addition of one equivalent of Ag+ to solutions of the [Ag5{Fe(CO)4}4]3− trianion. All attempts to isolate its quaternary salts as crystalline materials failed owing to formation of amorphous insoluble precipitates. The above series ofμ 3-Fe(CO)4 octa-capped cuboctahedral Ag13 clusters can be envisioned as the Ag+ . Ag and Ag− cryptates of the [Ag12{μ}3-Fe(CO)4}8]4− cryptand. respectively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01175839
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  • 22
    Electronic Resource
    Electronic Resource
    The synthesis and reactivity of the heptanuclear dianion [Os7(CO)20]2− including the synthesis and structural characterizations of the compounds [Os7(CO)20(AuPEt)3 2] and [Os8(CO)20(η6-C6H6] (1995)
    Springer
    Journal of cluster science 6 (1995), S. 163-173 
    Details
    ISSN: 1572-8862
    Keywords: Cluster carbonyl ; osmium ; gold ; arene ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract Reduction of the heptaosmium cluster [Os7(CO)21] With [Et4N][NH4) gives the cluster dianion [Os7(CO)20]2−,1, in high yield. The reaction of the dianion with [AuPR 3Cl] (R=Et or Ph) in the presence of TlPF6 forms [Os7((CO)20(AuPR 3)2] [R=Et (2a);R = Ph(2b)] in 80% yield, while the corresponding reaction with (Os(C6H6)(CH3CN)3]2+ gives [Os8(CO)20 (η 6-C6H6)] (3) in reasonable yield (ca. 30%). The dianion,1, and the clusters2 and3 have been fully characterized by bout spectroscopic and crystallographic methods. The crystal structure of the [Ph4P]+ salt of1 shows that the metals in the anion adopt a capped octahedral geometry, with all twenty carbonyl ligands in terminal sites. The metal core geometry in2a is best described as a tricapped octahedron, and is based on the structure of the dianion1 with two adjacent octahedral faces capped by the Au atoms of the two AuPEt3 groups. In a similar fashion, the geometry of3 is related to that of1 with the addition of an Os(C6H6) unit capped to a triangular face, to give a bicapped octahedral framework.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01175843
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  • 23
    Electronic Resource
    Electronic Resource
    The synthesis and structural characterization of Os3(CO)8[Si(OMe)3][μ-PMe2(C6H4](μ-H)2: An unusual unsaturated triosmium cluster complex (1995)
    Springer
    Journal of cluster science 6 (1995), S. 437-447 
    Details
    ISSN: 1572-8862
    Keywords: Osmium ; unsaturated cluster ; ortho-metallation ; siloxyl ligand ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The reaction of Os3(CO)10(NCMe)[Si(OMe)3](μ-H),1, with PMe2Ph yielded the new complex Os3(CO)10(PMe2Ph)[Si(OMe)3](μ-H),2 by substitution of the MeCn ligand with the phosphine ligand. When heated to 125°C compound2 was decarbonylated and transformed into the new unsaturated cluster complex Os3(CO)8[μ-PMe2(C6H4)][Si(OMe)3](μ-H)2,3 in 54% yield. Compound3 was characterized by a single crystal X-ray diffraction analysis, osmium bonds. The phenyl ring of the phosphine ligand has undergoneortho-metallation by a neighboring metal atom. A terminally coordinated Si(OMe)3 ligand is coordinated to the third osmium atom. The cluster is unsaturated by the amount of 2 electrons, and there is an open coordination site on the siloxyl substituted osmium atom that is partially filled by a weak interaction with one of the π-bonds of theortho-metalled phenyl ring. Complex3 reacts with CO at 1 atm to reform compound2 in 85% yield in 5 h at 40°C. Crystal Data: for3: space group = P21/n,a = 9.911(2) Å,b = 18.451(6) Å,c = 14.872(2) Å,β = 95.64(2)°,Z = 4, 1994 reflections,R = 0.028.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01165472
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  • 24
    Electronic Resource
    Electronic Resource
    Synthesis and structure of a seven electron triangular cluster complex [Mo3S4Cl3(dppe)2(PEt3] (1995)
    Springer
    Journal of cluster science 6 (1995), S. 523-532 
    Details
    ISSN: 1572-8862
    Keywords: Molybdenum ; reduction ; seven-electron triangular cluster ; bridging sulfide ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The triangular six-electron cluster complex [Mo3S4Cl4(PEt3) x (thf)5] produced by the excision reaction of Mo3S7Cl4 with triethypholsphine is reduced by magnesium at − 20°C. Subsequent addition of dppe (=1,2-his(diphenylphosphino)ethane) to the reduced species affords a seven-electron triangular cluster complex [Mo3S4Cl3(dppe)2(PEt3)]. The complex crystallizes in the space groupCm witha=17.170(6),b-19.878(6),c = 13.289(5)β = 121.73(2)°,V = 3858(2) A3, andZ = 2. The structure shows an almost equilateral triangle of three molybdenum atoms capped by a Sulfur atom and bridged by three sulfur atoms. The Mo Mo distances, ranging from 2.804(1) to 2.809(1) A are elongated ca. 0.04 A as compared with lose of a six-electron cluster complex with drape ligands. Two molybdenum atoms have a chlorine and a dppe ligands, and the other molybdenum atom bas a chlorine and a triethylphosphine ligands. The UV-Vis spectrum has a characteristic broad hand centered at 1410 n m, which is not observed for six-electron clusters. The ESR spectrum indicates the presence of an unpaired electron consistent with the formulation of the compound as a seven-electron cluster.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01165771
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  • 25
    Electronic Resource
    Electronic Resource
    Doubly-bridged binuclear complexes of oxomolybdenum(V) and oxotungsten(V) containing sexadentate ligands (1995)
    Springer
    Journal of cluster science 6 (1995), S. 549-566 
    Details
    ISSN: 1572-8862
    Keywords: Molybdenum ; tungsten ; di-μ-oxo bridge ; sexadentate ligands ; asymmetric distortion ; stereoselectivity ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract Binuclear oxomolybdenum(V) and oxotungsten(V) complexes of the type, [M 2(O)2(μ-X)(μ-X 1)]”, where M=Mo, W;X.X 1=O, S; L=edta, pdta (n=2-), tpen, tppn (n=2+) (edta4– =ethylenediaminetetraacetate(4–), pdta=R- orR,S-propylenediaminetetraacetate(4–), tpen=N,N,N 1,N1-tetrakis(2-pyridyhnethyl)-ethylenediamine, and tppn=R- orR,S-N,N,N 1,N1-tetrakis(2-pyridylmethyl)-propylenediami ne) are reviewed with respect to their preparation, structure, spectroscopic properties, reactivities, and in particular asymmetric distortion around the bicyclo [4.1.1 ] type core and stereoselectivity related to this distortion,
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01165773
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  • 26
    Electronic Resource
    Electronic Resource
    Synthesis and characterization of the undecaosmium carbido carbonyl cluster: Crystal and molecular structures of [N(PPh3)2][Os11C(CO)27(μ-Cl)] (1995)
    Springer
    Journal of cluster science 6 (1995), S. 343-346 
    Details
    ISSN: 1572-8862
    Keywords: Undecaosmium carbido cluster ; µ-bridged chlorol preparation ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract A chloro-derivative of undecaosmium carbido cluster [Os11C(CO)27(µ-Cl)]-1 anion has been prepared and fully characterized by spectroscopic and crystallographic methods. The structure1 is an important intermediate for the conversion of [Os11C(CO)27]2 2 dianion to [OS10C(CO)24]2-3 dianion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01169700
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  • 27
    Electronic Resource
    Electronic Resource
    α-Iminohydroxylamine-α-aminonitrone tautomerism: a 1∶1 mixture of two tautomeric forms in crystals of N-(4,5-dihydro-1H-imidazol-2-yl)-N-phenyl-hydroxylamine (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 813-821 
    Details
    ISSN: 1572-8854
    Keywords: Tautomerism ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals consisting of two distinct chemical entities, tautomers of each other, in exact 1∶1 ratio, have been obtained and their structure determined by X-ray analysis. The crystals of C9H11N3·C9H11N3 are monoclinic,P21/c,a=15.674(3),b=17.085(3),c=13.758(3)Å, β=90.78(2)°,Z=8. There are two hydroxylamine and two aminonitrone molecules in the asymmetric unit. Hydrogen bonds connect those molecules into chiral layers. Layers of opposite chirality alternate andthe crystal is centrosymmetric as a whole. Within those layers chains of tautomers joined by very strong O−H... O and strong N−H... N bonds can be recognized. Proton transfer along those chains with simultaneous rearrangement of π-bonds within the molecules would result in interconversion of tautomers and would affect chirality of the layer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01671076
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  • 28
    Electronic Resource
    Electronic Resource
    Antifungal copyrine alkaloids: crystal structure of 3-methylsampangine (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 223-226 
    Details
    ISSN: 1572-8854
    Keywords: Antifungal alkaloids ; 3-methylsampangine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 3-Methylsampangine, C16H10N2O, crystallizes in the monoclinic space group P21/c witha=7.260(3),b=10.697(5),c=15.342(6) Å, and β=102.69(4). All nonhydrogen atoms of this potent antifungal agent are planar to within 0.082 Å. The title compound exhibits potentin vitro antifungal activity againstC. neoformans, C. albicans andA. fumigatus.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665173
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  • 29
    Electronic Resource
    Electronic Resource
    Mercury(II) complex with terpyridine: structure of the 2∶1 solvate of [Hg(terpy)2](CF3SO3)2 with acetone (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 453-458 
    Details
    ISSN: 1572-8854
    Keywords: Mercury(II) terpyridine complex ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [Hg(terpy)2](CF3SO3)2·0.5(CH3)2CO crystallizes in the triclinic $$P\bar 1$$ space group witha=14.631(6),b=15.258(4),c=18.785(7) Å, α=69.66(2), β=70.72(1), γ=88.55(1)°. The crystal structure consists of two independent [Hg(terpy)2]2+ cations, four trifluoromethanesulfonate anions and an acetone molecule in the asymmetric unit. Each mercury atom is coordinated by two tridentate terpyridine ligands forming an irregular six-coordination polyhedron. The Hg−N bond lengths range from 2.27(2) to 2.53(2) Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665700
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  • 30
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of 6,7-benzo-3,4 (1,4-dimethoxy-2,3-naphtho)-1,5-dioxosuberane (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 379-382 
    Details
    ISSN: 1572-8854
    Keywords: Benzonaphthodioxosuberane ; crystal structure ; radermachol
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of the title compound (2) C21H16O4 has been determined by an X-ray analysis, by direct methods from diffractometer data and refined by full-matrix least squares. The compound (2) crystallizes in the space group P21/a, with cell parameters:a=36.432(5),b=5.512(3),c=8.269(5) Å, β=108.0(3)°,z=4,D c =1.397 g/cm−3,R=7.8 for 1136 observed reflections. The conformation of the tetracyclic ring system shows a folding of two planar parts of the carbon skeleton about an axis passing thorough C8 and C16 of the seven membered ring C.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665273
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  • 31
    Electronic Resource
    Electronic Resource
    Synthesis of a chiral calixarene: 5,11,17,23-tetra (tert-butyl)-25,27-bis[((+)-camphor-10-sulfonyl)-oxy]-calix[4]arene-26,28-diol: crystal and molecular structure of its (1∶2) complex with toluene (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 401-406 
    Details
    ISSN: 1572-8854
    Keywords: Calixarene ; complex ; crystal structure ; chirality
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound was obtained by treatment ofp-tert-butylcalix[4]arene with (+) camphorsulfonyl chloride in triethylamine and toluene. A (1∶2) complex with toluene has been found. Its structure has been determined by X-ray crystallography. Crystals are triclinic with space group P1,a=16.426(3),b=18.553(3),c=13.661(2) Å, α=94.78(2), β=110.76(2), γ=72.83(2)°,V=3720(2) Å3,d c =1.127 g/cm3 Z=2. Refinement based on 10495 observed reflections led to a finalR value of 0.100. The two independent molecules of calixarene in the asymmetric unit are in the cone conformation and the calixarene cavities are empty. The guest molecule occupies the interhost space. The norborane skelton of (+) camphorsulfonyl group is the same as ones found in literature. Only van der Waals interactions exist between the host and the guest molecules.
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    URL: http://dx.doi.org/10.1007/BF01665277
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  • 32
    Electronic Resource
    Electronic Resource
    Molecular Structure of 5-Methylchrysene-7,8-dihydro-7,8-trans-(e, e)-diol (1995)
    Springer
    Structural chemistry 6 (1995), S. 57-63 
    Details
    ISSN: 1572-9001
    Keywords: Hydrogen bonding ; carcinogen ; polycyclic aromatic hydrocarbon derivative ; dihydrodiol ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The crystal structure of the weak carcinogen 5-methylchrysene-7,8-dihydro-7,8-trans-(e,e)-diol is reported. This molecule contains a distorted bay region as a result of the presence of the 5-methyl group as found in 5-methylchrysene and 5,6- and 5, 12-dimethylchrysene. One torsion angle in this bay region is 20
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02263528
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  • 33
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    Electronic Resource
    The synthesis and X-Ray crystallographic analysis of a stable norbornadienone: 17-Oxo-7,16-methano-7,16-diphenylcyclopenta[d,e]tribenzo[a,h,j]anthracene (1995)
    Springer
    Structural chemistry 6 (1995), S. 167-173 
    Details
    ISSN: 1572-9001
    Keywords: MM3 ; PM3 ; MMX ; crystal structure ; norbonadienone ; distorted compound
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The reaction of 4,5-didehydroacenaphthene with phencyclone yields the title compound, a stable dibenzo-fused norbornadienone (8). The X-ray structure of8 is presented and compared with the structure predicted from a MM3, PM3, and a MMX calculation. Thermal decomposition of 8 produces, 7,16-diphenylcyclopenta[d,e]tribenzo[a,h,j]anthracene (9), a hydrocarbon that is computed to have a significantly twisted polycyclic aromatic skeleton with 19 kcal/mole of strain energy.
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    URL: http://dx.doi.org/10.1007/BF02286444
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  • 34
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    Electronic Resource
    In3Ti2Br9: Jahn-Teller Unstable Indium(I) and Antiferromagnetically Coupled Titanium(III) Atoms (1995)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 1 (1995), S. 118-123 
    Details
    ISSN: 0947-6539
    Keywords: antiferromagnetic exchange ; crystal structure ; indium compounds ; Jahn-Teller distortion ; titanium compounds ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Dark green crystals of In3Ti2Br9 have been synthesized from elemental Ti and molten InBr3 at 450°C. The X-ray diffractional characterization by means of single-crystal and powder Rietveld refinement reveals a hexagonal crystal structure (a = 738.2(2), c = 1813.9(3) pm; P63/mmc, Z = 2) of Cs3Cr2Cl9 type, containing Ti2Br3-9 dimers and univalent indium cations. Self-consistent, semiempirical band structure calculations show the structural distortions of the two monovalent indium cations to arise from a second-order Jahn-Teller instability. The new compound's magnetic susceptibility and microscopic antiferromagnetic exchange are analyzed by using a Bleaney-Bowers ansatz.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/chem.19950010205
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  • 35
    Electronic Resource
    Electronic Resource
    Reactions of the “Naked” Fluoride Ion: Syntheses and Structures of SeF62- and BrF6- (1995)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 1 (1995), S. 261-265 
    Details
    ISSN: 0947-6539
    Keywords: crystal structure ; fluorides ; hexafluorobromate(V) ; hexafluoroselenate(IV) ; naked fluoride ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 1,1,3,3,5,5-Hexamethylpiperidinium fluoride (pip+F-) and 1,2-dimethylpropyltrimethylammonium fluoride have been prepared. They dissolve in fluorohydrocarbons (CH2F2, CF3-CHF-CF3, CHF3) even at very low temperatures. The nature of these solutions is indicated by the crystal structure of the adduct pip+F-·4CH2F2, which shows (C)H…F bridging. The high fluoride activity is exemplified by the previously unknown reaction between SeF5- and F- to yield SeF62-. The salt pip+BrF6- is obtained by a metathesis reaction of Cs+BrF6- with pip+F-. The distortion of the SeF62- structure from octahedral symmetry is intermediate between IF6- (strongly distorted) and BrF6- (octahedral). The electron-pair repulsion model is checked against these results.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19950010410
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  • 36
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    Electronic Resource
    Metal-Mediated Synthesis of Multidomain Ligands - A New Strategy for Metallosupramolecular Chemistry (1995)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 1 (1995), S. 360-367 
    Details
    ISSN: 0947-6539
    Keywords: crystal structure ; polynuclear ; complexes ; ruthenium compounds ; supramolecular chemistry ; terpyridines ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The bridging ligand bis{4′-(2,2′:6′,2″-terpyridinyl)}ether (1) can be prepared in 69% yield from the reaction of 4′-chloro-2,2′:6′,2″-terpyridine (3) with 2,2′:6′,2″-terpyridin-4′(1′H)-one (2) in Me2NCHO in the presence of KOH. More conveniently, complexes of 1 can be prepared in situ by the reaction of 2 with a ruthenium(II) complex of 3 in the presence of K2CO3. This methodology has been developed for the synthesis of a range of mono-, di-, tri- and hexanuclear complexes with a variety of Xtpy (Xtpy = 4′-substituted 2,2′:6′,2″-terpyridine) terminator ligands. The molecular structure of 1 (a = 9.623(2), b = 11.241(1), c = 11.828(1) Å; space group P1; α = 93.064(9), β = 107.072(14), γ = 99.088(14)°; Z = 2, R = 0.0450, Rw = 0.0577) has been determined. The generality of the methodology may ultimately be limited by the sensitivity of the ether-linkage in 1 to attack by nucleophiles.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19950010606
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  • 37
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    Phase Relationships in the N2O3/N2O4 System and Crystal Structures of N2O3 (1995)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 1 (1995), S. 389-393 
    Details
    ISSN: 0947-6539
    Keywords: crystal structure ; differential thermal analysis ; nitrogen oxides ; phase transitions ; twinning ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mixtures of N2O3 and N2O4 have been prepared from measured volumes of NO and O2. Phase relationships in the system N2O3/N2O4, which depend on the composition of the samples and on the temperature, were studied by the Guinier technique and differential thermal analysis. Single crystals of phases A and B of N2O3 were grown in situ on a diffractometer and studied at temperatures between -107 and -170°C by X-ray diffraction. The structure analysis of A-N2O3 (tetragonal, space group I41/a, T = -170°C, a = 1625.57 (16), c = 880.49(13) pm, Z = 32, R1 = 0.051 for 1030 unique reflections) is hampered by twinning and additional disorder of one of two crystallographically independent molecules. B-N2O3 is nicely ordered with one molecule in the asymmetric unit (orthorhombic, space group P212121, T = -160°C, a = 506.86(4), b = 647.96(5), c = 863.26(6) pm, Z = 4, R1 = 0.023 for 1352 unique reflections). The most interesting features of the N2O3 molecule are its planarity and the extraordinarily long N—N bond (189.0(1) pm).
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19950010610
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    Electronic Resource
    Absolute configurations and conformations of the opioid agonist and antagonist enantiomers of picenadol (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Chirality 7 (1995), S. 518-525 
    Details
    ISSN: 0899-0042
    Keywords: crystal structure ; molecular mechanics ; MM2-87 ; opioid ligand model ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The absolute configurations of the enantiomers of the opiod picenadol [cis-1,3-dimethyl-4-propyl-4-propyl-4-(3-hydroxyphenyl)piperidine; cis-3-methyl, 4-propyl] have been determined by an X-ray crystallographic study of the chloride salt of the (+)-enantiomer. The agonist (+)-enantiomer and the antagonist (-)-enantiomer were found to have the 3R, 4R and 3S, 4S absolute configurations, respectively. The conformational properties of the enantiomers were also examined with MM2-87 calculations. There was good agreement between the computed global minimum and the crystallographic structure with the phenyl ring approximately bisecting the piperidine ring by both methods. This orientation of the phenyl ring differs from that of related opioids such as the phenylmorphans, prodines, meperidine, and ketobemidone in which the phenyl ring tends to eclipse one edge of the piperidine ring. Because the phenyl ring bisects the piperidine ring in picenadol, there is little difference in the three-dimensional orientations of the phenyl rings of the two enantiomers when one superimposes the piperidine rings. The agonist (+)-enantiomer is ambiguous with respect to an opioid ligand model, which suggests that agonist activity requires a specific range of dihedral angles for the phenyl ring. While the global minimum of the agonist is not consistent with the model, a second conformer that is only 1.2 kcal/mol above the global minimum is consistent. An alternative explanation is that agonist or antagonist activity is solely due to the presence of the 3-methyl group on the different edges of the piperidine ring. MM2-87 calculations were also performed on the opioid agonist des-3-methyl analog of picenadol and the closely related trans-1,3,4-trimethyl-4-(3-hydroxyphenyl)piperidines (trans-3-methyl, 4-methyl) in which both enantiomers are opioid antagonists. The conformational properties of these compounds are consistent with the ligand model. © 1995 Wiley-Liss, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chir.530070705
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  • 39
    Electronic Resource
    Electronic Resource
    Molecular structure and conformational analysis of chirai (−)-3-(4-bromobenzylidene)-1-isopropyl-2-methoxy-4-methylcyclohexene (1995)
    Springer
    Russian chemical bulletin 44 (1995), S. 2331-2336 
    Details
    ISSN: 1573-9171
    Keywords: molecular structure ; conformational analysis ; crystal structure ; X-ray structural analysis ; molecular mechanics ; (−)-3-(4-bromobenzylidene)-l-isopropyl-2-methoxy-4-methylcyclohexene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract (−)-3-(4-Bromobenzylidene)-1-isopropyl-2-methoxy-4-methylcyclohexene, capable of inducing spiral supramolecular ordering when introduced to nematic and some smectic mesophases, has been studied by an X-ray structural analysis. The crystals are orthorhombic; at 20 °Ca = 6.055(1),b = 13.282(3),c=20.734(4) Å,V=1668(1) Å3,d calc = 1.380 g cm−3, space groupP2 12121 Z=4. The cyclohexene ring has a conformation intermediate between a sofa and a half-chair. The methyl and methoxyl groups are in asyn orientation with respect to the mean plane of the cycle. The angle between the plane of the aryl substituent and the exocyclic double bond is 33°. The observed distortions of bond angles at unsaturated carbon atoms are typical of derivatives of benzylidenecyclohexene. Molecular mechanics calculations demonstrated that the conformation observed in the crystalline state is not the most favorable, and this conformation is stabilized through intermolecular interactions upon stacking in crystals. It was shown that the relative orientation of the methyl and methoxyl groups as well as the orientation of the aryl substituent substantially affect the conformation of the cyclohexene ring.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00713603
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  • 40
    Electronic Resource
    Electronic Resource
    Synthesis and structure of 13- and 26-membered crown ethers, derivatives of resorcinol (1995)
    Springer
    Russian chemical bulletin 44 (1995), S. 2353-2360 
    Details
    ISSN: 1573-9171
    Keywords: resorcinol-based crown ethers ; crystal structure ; intramolecular nonbonded C-H...O contacts
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract 13- and 26-Membered crown ethers have been synthesized based on resorcinol and 1,8-dichloro-3,6-dioxaoctane. The products with substituents in the benzene ring have been prepared by alkylation of 13-membered crown ether. Complexing properties of the macrocycles have been studied with the use of ion-selective membrane electrodes. The structures of 13- and 26-membered crown ethers have been established by X-ray structural analysis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00713607
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  • 41
    Electronic Resource
    Electronic Resource
    Oxidation of 1-hydrazino-3,3-dimethyl-3,4-dihydroisoquinoline. X-ray, spectroscopic, and quantum-chemical study of the structure of 3,3-dimethyl-3,4-dihydroisocarbostyryl azine (1995)
    Springer
    Russian chemical bulletin 44 (1995), S. 2364-2370 
    Details
    ISSN: 1573-9171
    Keywords: dihydroisoquinoline derivatives ; crystal structure ; electronic, IR, and1H NMR spectra ; quantum-chemical calculation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract 3,3-Dimethyl-3,4-dihydroisocarbostyryl azine (2) has been synthesized by oxidation of l-hydrazino-3,3-dimethyl-3,4-dihydroisoquinoline (1). The crystal and molecular structures of compound 2 were determined. It has been established that in the solid state, compound2 exists as an azine tautomer. The IR, electronic, and NMR spectral data indicate that in solution the tautomeric form of2 does not change. A possible mechanism of the oxidation of1 to2 is suggested.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00713609
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  • 42
    Electronic Resource
    Electronic Resource
    Chiral β-hydroxycarbonyl compounds based on (−)-menthone: structure and behavior in liquid crystalline systems (1995)
    Springer
    Russian chemical bulletin 44 (1995), S. 1200-1209 
    Details
    ISSN: 1573-9171
    Keywords: stereoisomeric 2-(1′-biphenyl-4-yl-1′-hydroxy)methyl-p-menthan-3-ones ; molecular structure ; X-ray structural analysis ; crystal structure ; conformational analysis ; molecular mechanics ; hydrogen bond ; induced cholesteric liquid crystals ; twisting power
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract It has been established by X-ray structural analysis that 2-(1′-biphenyl-4-yl-1′-hydroxy)methyl-p-menthan-3-one, one of the products of the reaction of (−)-menthone triisopropyloxytitanium enolate with 4-phenylbenzaldehyde, has a 1R,2S,4S,1′S configuration. In crystals, this β-hydroxyketone adopts a chair conformation with equatorial methyl and isopropyl groups and an axial 2-(1′-biphenyl-4-yl-1′-hydroxy)methyl substituent. Unlike the stereoisomeric compound with the 1R,2S,4S,1′S configuration, the exocyclic fragment of which has an intramolecular 〉C=O...H-O- hydrogen bond in crystals and solutions, in the crystals of the 1R,2S,4S,1′S ketol under study, molecules are linked by a network of cooperative -O-H...O-H...O-H... hydrogen bonds. Based on the results of molecular mechanics calculations and experimental data of1H NMR and IR spectroscopy, conformations of molecules of this compound, which are in equilibrium in solution, have been characterized. Based on data on spatial structures of stereoisomeric β-hydroxyketones and the character of H-bonds formed by these compounds, the characteristic features of the effect of these chiral alloying additives on the supramolecular structure and macroscopic properties of liquid crystalline systems have been interpreted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00700889
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  • 43
    Electronic Resource
    Electronic Resource
    Elastic modulus of the crystalline regions of cellulose triesters (1995)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 33 (1995), S. 611-618 
    Details
    ISSN: 0887-6266
    Keywords: elastic modulus ; crystalline regions ; cellulose triester ; crystal structure ; mechanical property ; hydrogen bond ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Elastic moduli of the crystalline regions of cellulose triesters in the direction both parallel El and perpendicular Et to the chain axis are measured by x-ray diffraction. El values for cellulose triesters are as follows: cellulose triacetate (CTA), 33.2 GPa; cellulose tripropionate (CTP), 21.6 GPa; cellulose tributyrate (CTB), 17.6 GPa; cellulose trivalerate (CTV), 17.9 Gpa. These are very small compared with that of cellulose I (134 GPa) and resemble each other despite the fact that the skeletal structure of CTP (32 helix) is much different from those of other cellulose triesters (2-fold helix). The small El values for cellulose triesters can be explained by both the large cross-sectional area of one molecule in the crystal lattice and the lack in intramolecular hydrogen bonds. Et values for cellulose triesters are as follows: CTA (310), 2.8 GPa; CTP (110), 1.4 GPa; (020), 2.1 GPa; (120), 2.2 GPa; CTB (110), 1.1 GPa. These are one of the smallest Et values already reported, and decrease with increasing the length of the side chain. Intermolecular interaction is considered to decrease with the length of acyl groups. The large Et value in the b direction of CTP reflects the dense packing of the chains in the crystal lattice. © 1995 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/polb.1995.090330411
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    Synthesis, structural characterization and in vitro antitumour properties of triorganoantimony(V) disalicylates: Crystal and molecular structures of [5-Y-2-(ho)-C6H3COO]2SbMe3 (Y=H, Me, MeO) (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Applied Organometallic Chemistry 9 (1995), S. 597-607 
    Details
    ISSN: 0268-2605
    Keywords: organoantimony ; carboxylate ; crystal structure ; antitumour ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Triorganoantimony(V) salicylates, [5-Y-2-(HO)-C6H3COO]2SbR3 (R=Me, Ph; Y=H, Me, MeO), were obtained by reacting R3SbCl2 with the appropriate sodium salt. The compounds have been characterized by IR, MS, 1H and 13C NMR spectroscopy. The molecular structure of the three substituted trimethylantimony(V) disalicylates has been determined by X-ray diffraction. The salicylate ligands are mono-coordinated to antimony through an oxygen atom of each carboxylate, leading to a trigonal bipyramidal geometry, with the antimony-methyl groups in equatorial positions and the oxygen atoms in axial positions. The trimethylantimony compounds tested in vitro against a series of human tumour cell lines were found to be inactive.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aoc.590090715
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  • 45
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    Electronic Resource
    Finite element modelling of the flow of chemically reactive polymeric liquids (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 319-334 
    Details
    ISSN: 0271-2091
    Keywords: Chemically reactive flows ; Finite element analysis ; Polymeric fluids ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: We consider steady state and time-dependent flows of chemically reactive polymeric systems in two-dimensional geometries. A numerical simulation tool is proposed for predicting the evolution of the macroscopic velocity, temperature, stress and species concentration fields in such flows. We formulate a general mathematical model on the basis of the first principles of continuum mechanics, which includes a description of the non-liner coupling between kinematics, heat transfer and chemical kinetics. The resulting set of non-linear partial differential equations is solved numerically by means of appropriate finite element techniques. We have implemented the resulting numerical model in the general-purpose POLYFLOWR software developed in Louvain-la-Neuve, Belgium. Simulation results for various steady state and time-dependent reactive flows are reported.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200405
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  • 46
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    Electronic Resource
    Announcements (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 337-339 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200407
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  • 47
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    Electronic Resource
    A composite multigrid method for calculating unsteady incompressible flows in geometrically complex domains (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 341-361 
    Details
    ISSN: 0271-2091
    Keywords: Navier-Stokes ; unsteady ; composite multigrid ; incompressible ; non-staggered grid ; semi-implicit ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A time-accurate, finite volume method for solving the three-dimensional, incompressible Navier-Stokes equations on a composite grid with arbitrary subgrid overlapping is presented. The governing equations are written in a non-orthogonal curvilinear co-ordinate system and are discretized on a non-staggered grid. A semi-implicit, fractional step method with approximate factorization is employed for time advancement. Multigrid combined with intergrid iteration is used to solve the pressure Poisson equation. Inter-grid communication is facilitated by an iterative boundary velocity scheme which ensures that the governing equations are well-posed on each subdomain. Mass conservation on each subdomain is preserved by using a mass imbalance correction scheme which is secondorder-accurate. Three test cases are used to demonstrate the method's consistency, accuracy and efficiency.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200502
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  • 48
    Electronic Resource
    Electronic Resource
    A staggered spectral element model with application to the oceanic shallow water equations (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 393-414 
    Details
    ISSN: 0271-2091
    Keywords: shallow water equations ; spectral element ; implicit scheme ; GMRES solver ; staggered mesh ; North Atlantic ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A staggered spectral element model for the solution of the oceanic shallow water equations is presented. We introduce and compare both an implicit and an explicit time integration scheme. The former splits the equations with the operator-integration factor method and solves the resulting algebraic system with generalized minimum residual (GMRES) iterations. Comparison of the two schemes shows the performance of the implicit scheme to lag that of the explicit scheme because of the unpreconditioned implementation of GMRES. The explicit code is successfully applied to various geophysical flows in idealized and realistic basins, notably to the wind-driven circulation in the North Atlantic Ocean. The last experiment reveals the geometric versatility of the spectral element method and the effectiveness of the staggering in eliminating sprious pressure modes when the flow is nearly non-divergent.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200504
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  • 49
    Electronic Resource
    Electronic Resource
    Conference diary (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 597-598 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200612
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  • 50
    Electronic Resource
    Electronic Resource
    Preface (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. iii 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200614
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  • 51
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    Electronic Resource
    A revised numerical model to predict heat transfer in turbulent flow (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 459-468 
    Details
    ISSN: 0271-2091
    Keywords: heat transfer ; turbulent flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The accurate modelling of heat transfer to turbulent flow and the prediction of the temperature distribution in the flow remain one of the problem areas of numerical simulations. Traditional turbulence closure models, like the k-ε model, effectively only increase the viscosity of the fluid and introduce wall functions close to boundaries to obtain the correct velocity distribution. These turbulence models do not model the small-scale mixing that occurs in turbulent flow. When solving the energy equation these small-scale mixings dominate the heat transfer rate at the boundaries as well as the temperature distribution in the flow. This paper outlines a revised method, based on the k-ε turbulence model, that can be used to predict heat transfer in turbulent flow. A single turbulent conductivity term is introduced that can be used over the complete flow field including the boundaries. A detailed description of the mathematical model and boundary conditions used for the turbulence model are included in the paper. The effective turbulent conductivity method was evaluated in several finite difference simulations of water flowing through a smooth pipe while being heated. Simulation and verification were performed over a range of Reynolds numbers. Verification of the model is accomplished by comparing the numerically predicted centre temperature of the fluid as well as the heat flux to the fluid to measured temperatures in a similar pipe. From these results it is concluded that the revised turbulent conductivity model holds great potential to obtain accurate simulated heat transfer rates for general applications.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200604
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    Modelling of single shot induction heating by inverse finite element method (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 541-557 
    Details
    ISSN: 0271-2091
    Keywords: electromagnetic induction heating ; inverse method ; finite element ; coupled fields ; experiment simulation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The induction heating model described herein couples the standard heat conduction equation with electro-magnetic proximity-skin equations. An Inverse Finite Element procedure, which is based on prior deterministic and probabilistic concepts, has been designed to solve the inherent inverse equation model with respect to the unknown coil current parameter. Simulated experiments using different noises in the input data have been performed in order to determine their influence on the estimated parameter. The IFEM has shown its capability to predict the optimal location for the temperature sensors, together with their numbers, consistently with a pre-specified estimate accuracy. Specifically, only one temperature sensor, located in the middle of the two turns of the coil, results to be sufficient to estimate the unknown parameter to a satisfactory accuracy degree. This, may significantly help to design optimal experiments.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200609
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  • 53
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    Numerical study of radiative ignition of pyrolysing solid fuels (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 507-522 
    Details
    ISSN: 0271-2091
    Keywords: radiative ignition ; pyrolysing solid fuels ; coal ; numerical model ; numerical method of lines ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical model of radiative ignition of pyrolysing solid fuels is developed. The model is one-dimensional and transient. The following mechanisms are simultaneously accounted for: (i) the surface heat and mass transport, (ii) the surface oxidation chemical reaction, (iii) the in-depth pyrolysis, (iv) the gas-phase heating by absorption of the radiation and by heat conduction/convection from the solid surface, and (v) the gas-phase chemical reaction. The solutions are obtained numerically with the method of lines. Using lignite and bituminous coal for the simulations, the results confirm that the pyrolysis products absorb a significant amount of the external radiation. Predictions of the ignition times show that both the surface ignition time and the gas-phase ignition time decrease rapidly with increasing radiation intensities. A good agreement between predictions and experiments is obtained.A sensitivity analysis is also carried out with the key kinetic parameters. This analysis establishes an upper limit for surface and pyrolysis activation energies and a lower limit for gas-phase activation energy. Within these limits, the radiative ignition of coals appears as an integration of two consecutive ignition modes: the surface ignition occurs first, which is then followed by the gas-phase ignition. Beyond these limits, the single gas-phase ignition mode is the only ignition mode to prevail.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200607
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  • 54
    Electronic Resource
    Electronic Resource
    Melting of a PCM inside a vertical cylindrical capsule (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 559-572 
    Details
    ISSN: 0271-2091
    Keywords: melting ; natural convection ; body-fitted co-ordinates ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical study of natural convection melting of a phase change material within an isothermal vertical cylinder was conducted. The governing conservation equations are formulated in terms of a stream function, vorticity and temperature. Body-fitted co-ordinates are employed for tracking the irregular shape of the timewise changing solid-liquid phase front. Results show that the convective flow patterns and time evolution of the phase front, resulting from simultaneous bottom, side and top heating, are far more complicated than those for the melting from a single isothermal boundary. The heat transfer rate at the top surface is found to decrease monotonically to zero as convection is fully developed in the melt. The highest heat transfer rates are observed at the bottom surface where Bénard convective cells develop. Due to the convective motion of the melt along the vertical heated wall, the onset of Bénard convection occurs at a much earlier time than that for the case of melting within a cylinder heated from below.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200610
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  • 55
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    Masthead (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200701
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  • 56
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    Numerical computation of an impinging jet with uniform wall suction (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 641-648 
    Details
    ISSN: 0271-2091
    Keywords: impinging jet ; uniform suction ; turbulence model ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The paper presents numerical predictions of a turbulent axisymmetric jet impinging onto a porous plate, based on a finite volume method of solving the Navier-Stokes equations for an incompressible air jet with the K-ε turbulence model. The velocity and pressure terms of the momentum equations are solved by the SIMPLE (semi-implicit method for pressure-linked equation) method. In this study, non-uniform staggered grids are used. The parameters of interest include the nozzle-to-wall distance and the suction velocity. The results of the present calculations are compared with available data reported in the literature. It is found that suction effects reduce the boundary layer thickness and increase the velocity gradient near the wall.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200704
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  • 57
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    Masthead (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650201001
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    Finite element computations of two-dimensional arterial flow in the presence of a transverse magnetic field (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 1153-1161 
    Details
    ISSN: 0271-2091
    Keywords: finite element ; arterial flow ; magnetic field ; co-ordinate transformation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A finite element solution of the Navier-Stokes equations for steady flow under the magnetic effect through a double-branched two-dimensional section of a three-dimensional model of the canine aorta is discussed. The numerical scheme involves transforming the physical co-ordinates to a curvilinear boundary-fitted co-ordinate system. The shear stress at the wall is calculated for a Reynolds number of 1000 with the branch-to-main aortic flow rate ratio as a parameter. The results are compared with earlier works involving experimental data and found to be in reasonable qualitative agreement. The steady flow, shear stress and branch flow under the effect of a magnetic field have been discussed in detail.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650201004
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    The development of a structured mesh grid adaption technique for resolving shock discontinuities in upwind Navier-Stokes codes (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 1179-1197 
    Details
    ISSN: 0271-2091
    Keywords: adaptive grids ; equidistribution ; compressible viscous aerodynamics ; CFD modelling ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A technique is described for the adaptation of a structured control volume mesh during the iterative solution process of the Navier-Stokes equations. The scalar equidistribution method is adopted, in conjunction with a Laplace-like grid solver to make a curvilinear body-fitted grid sensitive to local flow gradients. Hence, whilst the total number of grid nodes remains constant during a computation, their relative position is continuously adjusted to promote clustering of cells in regions where gradients are high. The focus of this work is in compressible aerodynamics, where such clustering would be desirable in regions containing shocks but also in boundary layers. The technique is three-dimensional and operates in a series of user-defined grid subdomains or patches. These patches act as reference frames within which grid activity takes place. Bi-cubic splines are extensively used to define the aerodynamic surfaces forming the calculation boundaries and to ensure that grid movement does not compromise surface integrity. The technique is applied to aerofoils, wing surfaces, transonic ducts and nozzles and a supersonic wedge cascade. Significant sharpening of both normal and oblique shock discontinuities is demonstrated over static grid simulations and with fewer overall grid nodes. The technique is successful in both inviscid and viscous (turbulent) simulations.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650201006
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    Numerical modelling of confined flow past a cylinder of square cross-section at various orientations (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 1215-1236 
    Details
    ISSN: 0271-2091
    Keywords: square obstruction ; channel flow ; vortex shedding ; sliding walls ; numerical calculation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Results are presented for the unsteady, two-dimensional flow and heat transfer due to a square obstruction of diameter d located asymmetrically between the parallel sliding walls of a channel with length-to-height ratio W/H = 6·44. Analysis is based on the numerical solution of spatially and temporally second-order accurate finite difference approximations of the transport equations expressed in curvilinear co-ordinates. Laminar, constant property flow is assumed for obstruction configurations in which the blockage ratio is d/H = 0·192, the nearest-wall distances are g/d = 0·2, 0·5 and 1, the orientation angles are α=0°, 10° and 20° and the Reynolds numbers are Re=100, 500, and 1000. Preparatory testing of the numerical procedure was performed for a variety of documented flows to verify its physiconumerical accuracy and obtain estimates of the residual grid-dependent uncertainties in the variables calculated. Heat transfer, drag and lift coefficients and Strouhal numbers for the present flow were finally calculated to within 4%-7% of their grid-dependent values using non-uniformly spaced grids consisting of (x=99, y=55) nodes. Above a critical value of the Reynolds number, which depends on the geometrical parameters, the flow is characterized by alternate vortex shedding from the obstruction top and bottom surfaces. Streamline, vorticity and particle streakline plots provide qualitative impressions of the unsteady vortical flow. Especially noteworthy are the extremes in the lift coefficient which ranges from large positive values for an obstruction with g/d=0·2 and α=10° to negative values for one with g/d=0·5 and α=0°. Both the drag and lift coefficients as well as the Strouhal number exhibit non-monotonic variations with respect to the parameters explored. Asymmetries in the obstruction location and orientation account for relatively large vortex-induced periodic variations in heat transfer, especially along the wall nearest the obstruction. Notable differences are also predicted for the heat transfer coefficients of the individual obstruction surfaces as a function of the orientation angle.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650201103
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    Hopf bifurcation in annular liquid jets with mass transfer (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 1293-1314 
    Details
    ISSN: 0271-2091
    Keywords: chemical reactors ; annular liquid jets ; grid generation ; mass absorption ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical study of Hopf bifuractions in annular liquid jets with mass transfer is presented. The study is based on the asymptotic equations which govern the dynamics of inviscid, incompressible, thin, annular liquid jets and on equilibrium conditions for mass transfer at the jet's inner and outer interfaces. It is shown that the amplitude of the time-periodic motion that results from the Hopf bifurcation increases whereas its frequency decreases as the solubility ratio is increased.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650201202
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  • 62
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    A hybrid finite-element-volume-of-fluid method for simulating free surface flows and interfaces (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 1363-1380 
    Details
    ISSN: 0271-2091
    Keywords: volume-of-fluid ; free surface flows ; interface advection ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical technique is developed for the simulation of free surface flows and interfaces. This technique combines the strength on the finite element method (FEM) in calculating the field variables for a deforming boundary and the versatility of the volume-of-fluid (VOF) technique in advection of the fluid interfaces. The advantage of the VOF technique is that it allows the simulation of interfaces with large deformations, including surface merging and breaking. However, its disadantage is that is solving the flow equations, it cannot resolve interfaces smaller than the cell size, since information on the subgrid scale is lost. Therefore the accuracy of the interface reconstruction and the treatment of the boundary conditions (i.e. viscous stresses and surface tension forces) become grid-size-dependent. On the other hand, the FEM with deforming interface mesh allows accurate implementation of the boundary conditions, but it cannot handle large surface deformations occurring in breaking and merging of liquid regions. Combining the two methods into a hybrid FEM-VOF method eliminates the major shortcomings of both. The outcome is a technique which can handle large surface deformations with accurate treatment of the boundary conditions. For illustration, two computational examples are presented, namely the instability and break-up of a capillary jet and the coalescence collision of two liquid drops.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650201205
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    A second order finite element method for the solution of the transonic Euler and Navier-Stokes equations (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 671-693 
    Details
    ISSN: 0271-2091
    Keywords: airfoil ; artificial viscosity ; upwinding ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The numerical solution of the compressible Euler and Navier-Stokes equations in primitive variables form requires the use of artificial viscosity or upwinding. Methods that are first-order-accurate are too dissipative and reduce the effective Reynolds number substantially unless a very fine grid is used. A first-order finite element method for the solution of the Euler and Navier-Stokes equations can be constructed by adding Laplacians of the primitive variables to the governing equations. Second-order schemes may require a fourth-order dissipation and higher-order elements. A finite element approach is proposed in which the fourth-order dissipation is recast as the difference of two Laplacian operators, allowing the use of bilinear elements. The Laplacians of the primitive variables of the first-order scheme are thus balanced by additional terms obtained from the governing equations themselves, tensor identities or other forms of nodal averaging. To demonstrate formally the accuracy of this scheme, an exact solution is introduced which satisfies the continuity equation identically and the momentum equations through forcing functions. The solutions of several transonic and supersonic inviscid and laminar viscous test cases are also presented and compared to other available numerical data.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200802
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    Positive schemes and shock modelling for compressible flows (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 743-776 
    Details
    ISSN: 0271-2091
    Keywords: computational aerodynamics ; shock capturing ; positive schemes ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A unified theory of non-oscillatory finite volume schemes for both structured and unstructured meshes is developed in two parts. In the first part, a theory of local extremum diminishing (LED) and essentially local extremum diminishing (ELED) schemes is developed for scalar conservation laws. This leads to symmetric and upstream limited positive (SLIP and USLIP) schemes which can be formulated on either structured or unstructured meshes. The second part examines the application of similar ideas to the treatment of systems of conservation laws. An analysis of discrete shock structure leads to conditions on the numerical flux such that stationary discrete shocks can contain a single interior point. The simplest formulation which meets these conditions is a convective upwind and split pressure (CUSP) scheme, in which the coefficient of the pressure differences is fully determined by the coefficient of convective diffusion. Numerical results are presented which confirm the properties of these schemes.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200805
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    Turbulence models for unstructured finite element calculations (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 803-817 
    Details
    ISSN: 0271-2091
    Keywords: unstructured grids ; finite element ; turbulence ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An unstructured finite element method is presented for calculation of turbulent flow fields about aerospace configurations. Algebraic, one-equation, and two-equation turbulence models are implemented and compared. A new procedure for implementing an unstructured algebraic model without an auxiliary structured grid is presented. The overall procedure is applied to simulation of flow about launch vehicle configurations. The turbulence models are evaluated for calculation of flow fields about a forebody with shock induced separation. For this case. the one-equation model gives better predictions. An inviscid flow field about a complete launch vehicle with multiple boosters is also evaluated to demonstrate the overall procedure.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200808
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    Entropy correcting schemes and non-hierarchical auto-adaptive dynamic finite element-type meshes: Applications to unsteady aerodynamics (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 853-868 
    Details
    ISSN: 0271-2091
    Keywords: numerical schemes ; non-linear hyperbolic systems ; Reimann solvers ; adaptive meshes ; unsteady flows ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper discusses the different sources of non-physical entropy production which occur in the numerical resolution of the Euler equations for compressible inviscid flow and proposes several ways of correcting these effects. In particular a hybrid corrected centred, augmented by an accurate upwind scheme near singular boundaries is proposed which satisfies the mathematical entropy condition, and which solves the flow accurately within regions near non-smooth boundaries of the computational domain. A coupled new dynamic auto-adaptive mesh algorithm which produces highly accurate solutions is also introduced. This algorithm is non-hierarchical. i.e. it does not depend on a fixed background mesh, which allows structural and geometrical changes and generates extremely precise discretizations for steady and unsteady flow.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200811
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    Optimum aerodynamic shape design including mesh adaptivity (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 915-934 
    Details
    ISSN: 0271-2091
    Keywords: optimum design ; mesh adaptivity ; adaptive remeshing ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents a methodology for solving shape optimization problems in the context of fluid flow problems including adaptive remeshing. The method is based on the computation of the sensitivities of the geometrical design parameters, the mesh, the flow variables and the error estimator to project the refinement parameters from one design to the next. This sensitivity analysis is described for the incompressible potential equations and the Euler equations. The efficiency of the proposed method is checked by means of two 2D inverse problems.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200814
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    Lagrangian incompressible flow computations in three dimensions by use of space-time finite elements (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 989-1001 
    Details
    ISSN: 0271-2091
    Keywords: streamline diffusion ; finite element ; Lagrangian method ; space-time discretization ; 3D flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In this paper we describe a space-time finite element method, with elements aligned along the computed characteristics in space-time, for the computation of incompressible free surface flows in three dimensions.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200818
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    Analysis of finite element schemes for convection-type problems (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 443-458 
    Details
    ISSN: 0271-2091
    Keywords: finite elements ; advection-diffusion ; diffusion errors ; dispersion errors ; stability ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Various finite element schemes of the Bubnov-Galerkin and Taylor-Galerkin types are analysed to obtain the expressions of truncation errors. This way, dispersion errors in the transient, and diffusion errors both in the transient and in the steady state, are identified. Then, with reference to the transient advection-diffusion equation, stability limits are determined by means of a general von Neumann procedure. Finally, the operational equivalence between Taylor-Galerkin methods, utilized for pseudo-transient calculations, and Petrov-Galerkin methods, derived for the steady state forms of the advection-diffusion equation, is illustrated. Theoretical conclusions are supported by the results of numerical experiments.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200603
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    Modelling of the turbulent thermal boundary layer implemented in CFD code N3S and application to flows in heated and cooled rooms (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 469-492 
    Details
    ISSN: 0271-2091
    Keywords: boundary layer ; heat transfer ; turbulence ; CFD ; finite elements ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents an efficient finite element method for solving the unsteady Navier-Stokes equations for turbulent incompressible flow coupled with thermal problems. This method has been implemented in the N3S code, developed at Electricité de France. The time discretization is first described. We precise then the Chorin and the ‘projected Uzawa’ algorithms used for the Stokes problem. Recent improvements concerning the optimization of finite element calculations are also detailed. The second part deals with the modelling of the thermal boundary layer used to simulate walls with fixed temperature in turbulent flows. The differences with other modelling suggested in the literature are discussed. The last part presents some applications. EDF is involved in the conception of heating or cooling systems and numerical methods constitute a very useful tool to study the movements of air in habitations. The calculations are validated by comparisons with measurements.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200605
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    Efficient mould filling simulation in castings by an explicit finite element method (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 493-506 
    Details
    ISSN: 0271-2091
    Keywords: finite element method ; mould filling ; explicit Taylor-Galerkin ; pseudo-concentration ; interface elements ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A model for simulating the process of mould filling in castings is presented. Many defects in a casting have their origins at the filling stage. Numerical simulation of this process can be of immense practical benefit to the foundry industry, however a rigorous analysis of this process must model a wide range of complex physical phenomena. In order to contain the costs and complexity that would be necessary for such a model, certain simplifying assumptions have been made. These assumptions limit the scope of this model to only predicting realistic thermal fields during the filling process.A laminar regime has been assumed for the flow field, which is obtained by solving the incompressible Navier-Stokes equations using a velocity-pressure segregated semi-implicit finite element method. The free metal surface is predicted by advecting a pseudo-concentration function via the computed flow field. This involves an explicit finite element solution of a pure advection equation. The thermal field is calculated by solving the convective-diffusive energy equation by an explicit finite element method using the computed flow field and the location of the free surface. All the advection terms are discretized using a Taylor-Galerkin method. The interface between the metal and mould is modelled using special interface elements.The model is demonstrated by solving practical example problems. The results show that a sharp thermal front is maintained during the course of filling without excessive diffusion. The heat diffusion in the mould can be controlled by varying the metal mould heat transfer coefficient.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200606
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    Announcements (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 599-601 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200613
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    Conference diary (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 91-92 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210107
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    Minimum drag shape in two-dimensional viscous flow (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 93-111 
    Details
    ISSN: 0271-2091
    Keywords: smallest drag ; first-order necessary condition ; second-order necessary condition ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The problem of finding the shape of a body with smallest drag in a flow governed by the two-dimensional steady Navier-Stokes equations is considered. The flow is expressed in terms of a streamfunction which satisfies a fourth-order partial differential equation with the biharmonic operator as principal part. Using the adjoint variable approach, both the first- and second-order necessary conditions for the shape with smallest drag are obtained. An algorithm for the calculation of the optimal shape is proposed in which the first variations of solutions of the direct and adjoint problems are incorporated. Numerical examples show that the algorithm can produce the optimal shape successfully.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210202
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    Mathematical modelling of the coupled reacting boundary layer equations (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 129-139 
    Details
    ISSN: 0271-2091
    Keywords: numerical technique ; boundary layer equations ; reacting flow ; full coupling ; finite rate chemistry effects ; thermal radiation effects ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A new numerical scheme for reacting axisymmetric jet flows formed between a fuel jet and co-flowing air has been developed. The model is mathematically described by a set of non-linear parabolic partial differential equations in two space dimensions, i.e. the boundary layer equations. The numerical scheme that the programme uses for solving the fully coupled conservation equations of mass, momentum, energy and species is a generaliztion of the discretization technique recently developed by Villasenor (J. Math. Comput. Simul., 36, 203-208 (1994)). Chemical production (and destruction) of the species is allowed to occur through N elementary reversible (or irreversible) reactions involving k species, although in the present model the reaction rates are evaluated with a simplified kinetic mechanism for a one-step global reaction. Thermal radiation is considered assuming an optically thin limit and adopting the grey medium approximation. Allowances are made for natural convection effects and variable thermodynamic and molecular transport properties. The performance of the model in solving the coupled aerodynamic and finite rate chemistry effects is tested by comparing model predictions with experimental data of Mitchell et al. (Combust. Flame, 37, 227-244 (1980)) for a buoyant, laminar, diffusion axisymmetric methane-air flame.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210204
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    Decay of confined, two-dimensional, spatially periodic arrays of vortices: A numerical investigation (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 155-180 
    Details
    ISSN: 0271-2091
    Keywords: computational fluid dynamics ; finite-difference method ; Navier-Stokes equations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The disarrangement of a perturbed lattice of vortices was studied numerically. The basic state is an exponentially decaying, exact solution of the Navier-Stokes equations. Square arrays of vortices with even numbers of vortex cells along each side were perturbed and their evolution was investigated. Whether the energy in the perturbation grows somewhat before it decays or decays monotonically depends on the initial strength of the vortices of the basic state, the extent of lateral confinement and the structure of the perturbation. The critical condition for temporally local instability, i.e. the critical amplitude of the basic state that must be exceeded to allow energy transfer from the basic state to the perturbation, is discussed. In the strongly confined case of a square lattice of four vortices the appearance of enchancement of global rotation is the result of energy transfer from the basic state to a temporally local unstable mode. Energy is transferred from the basic state to larger-scaled structures (inverse cascade) only if the scales of the larger structures are inherently contained in the initial structure of the perturbation. The initial structure of the double array of vortices is not maintained except for a very special form of perturbation. The facts that large scales decay more slowly than small scales and that, when non-linearities are sufficiently strong, energy is transferred from one scale to another explain the differences in the disarrangement process for different initial strengths of the vortices of the basic state. The stronger vortices, i.e. the vortices perturbed in a manner that increases their strength, tend to dominate the weaker vortices. The pairing and subsequent merging (or capture) of vortices of like sense into larger-scale vortices are described in terms of peaks in the evolution of the square root of the palinstrophy divided by the enstrophy.
    Additional Material: 21 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650210206
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    Conference diary (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 369-370 
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    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210408
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    Numerical simulation of axisymmetric unsteady incompressible flow by a vorticity-velocity method (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 401-411 
    Details
    ISSN: 0271-2091
    Keywords: unsteady incompressible flow ; vorticity-velocity formulation ; numerical simulation ; staggered grid ; spherical Couette flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A new numerical method for solving the axisymmetric unsteady incompressible Navier-Stokes equations using vorticity-velocity variables and a staggered grid is presented. The solution is advanced in time with an explicit two-stage Runge-Kutta method. At each stage a vector Poisson equation for velocity is solved. Some important aspects of staggering of the variable location, divergence-free correction to the velocity field by means of a suitably chosen scalar potential and numerical treatment of the vorticity boundary condition are examined. The axisymmetric spherical Couette flow between two concentric differentially rotating spheres is computed as an initial value problem. Comparison of the computational results using a staggered grid with those using a non-staggered grid shows that the staggered grid is superior to the non-staggered grid. The computed scenario of the transition from zero-vortex to two-vortex flow at moderate Reynolds number agrees with that simulated using a pseudospectral method, thus validating the temporal accuracy of our method.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210504
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    An efficient numerical tank for non-linear water waves, based on the multi-subdomain approach with BEM (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 1315-1336 
    Details
    ISSN: 0271-2091
    Keywords: numerical wave tank ; multi-subdomain approach ; non-linear water waves ; wave breaking ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An efficient 2D non-linear numerical wave tank called LONGTANK has been developed based on a multi-subdomain (MSD) approach combined with the conventional boundary element method (BEM). The multi-subdomain approach aims at optimized matrix diagonalization, thus minimizing the computing time and reserved storage. The CPU per time step in LONGTANK simulation is found to increase only linearly with the number of surface nodes, which makes LONGTANK highly efficient especially when simulating long-time wave evolutions in space.Appropriate treatment of special points on the boundary ensures high resolution in LONGTANK simulation beyond initial deformation and breaking, which allows detailed study of breaking criterion, breaker morphology, breaking dissipation, vorticity generation, etc.Detailed numerical implementation has been given with demonstration of LONGTANK simulations.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650201203
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  • 80
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    Conference diary (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 1381-1382 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650201206
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    Masthead (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210701
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  • 82
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    Velocity characteristics of steady flow through a straight generic inlet port (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 571-590 
    Details
    ISSN: 0271-2091
    Keywords: CDF ; predictions ; laser Doppler anemometry ; inlet port ; cylinder ; turbulence ; steady flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents a combined experimental and computational study of the steady flow through an internal combustion engine inlet port. The port was of generic design with a straight centreline. The three-dimensional velocity and turbulence fields in the port and cylinder were simulated using a computational fluid dynamics programme. Laser sheet flow visualization and laser Doppler anemometry were also employed to investigate the flows and assess the predictions. The results show that a large-scale flow structure is created in the cylinder by the inlet jet and its interaction with the valve and cylinder walls. Both predictions and measurements show that the flow is strongly dependent on the valve lift but is not affected by the flow rate. Comparisons of the numerical predictions with the experimental data indicated that the mean flow features are accurately predicted in many parts of the flow field; some discrepancies are evident and stem primarily from the failure of the simulation to predict a small recirculation region in the port which affects the trajectory of the annular jet entering the cylinder. Calculations were also made without modelling the port shape by using simplified inlet conditions upstream of the valve seat. It was found that this approximation can provide a reasonable, albeit less accurate, description of the flow, but modelling of the port shape is necessary for accurate flow predictions.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210704
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  • 83
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    An hp adaptive strategy for finite element approximations of the Navier-Stokes equations (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 20 (1995), S. 831-851 
    Details
    ISSN: 0271-2091
    Keywords: error estimation ; adaptivity ; hp-methods ; Navier-Stokes ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Recently, a rigorous a posteriori error estimate, based on the element residual method, for the steady-state Navier-Stokes equations has been derived. In this paper, by using this error estimate, we construct an hp adaptive strategy to minimize the total computation costs while achieving a targeted accuracy for steady incompressible viscous flow problems. The basic hp adaptive strategy is to solve the approximate problem in three consecutive stages corresponding to three different meshes, i.e. an initial mesh, an intermediate adaptive h-mesh, and a final adaptive hp mesh. Our numerical result shows that the three-step hp adaptive strategy for the incompressible flow problems indeed provides an accurate approximate solution while keeping the computational costs under control.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650200810
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  • 84
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    Conference diary (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 697-698 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210807
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  • 85
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    Viscous-inviscid coupling in free surface ship flows (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 699-722 
    Details
    ISSN: 0271-2091
    Keywords: domain decomposition ; free-surface ; ship flow ; viscous flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An application of multidomain decomposition to the computation of the steady free surface flow past a ship hull is presented. Viscous effects are taken into account in the neighbourhood of solid walls and in the wake by the Reynolds averaged Navier-Stokes equations, whereas the assumption of irrotationality in the external flow allows a description by a potential model. Free surface boundary conditions have been implemented in a linearized form at the undisturbed waterplane. Suitable matching conditions are enforced at the interface between the viscous and the potential regions. The numerical results obtained for two merchant ship forms (the HSVA tanker and the Series 60 hull) are compared with experimental data available in the literature.
    Additional Material: 23 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210902
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  • 86
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    The instability of jets of arbitrary exit geometry (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 763-780 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper describes a calculation technique to determine the linear instability characteristics of jets of arbitrary exit geometry. In particular, elliptic and rectangular jets are considered. The numerical procedure involves both a conformal transformation between the computational domain and the physical plane and a solution of the transformed stability equation in the computational domain. Modern, efficient, conformal mappings are used for both simply and doubly connected domains. The numerical solution is based on a hybrid finite difference/pseudospectral discretization of the stability equation. The technique is validated by comparison with previous stability calculations for circular and elliptic jets. Calculations are performed for the stability characteristics of elliptic and rectangular jets of aspect ratio 2:1. Growth rates, phase velocities, and pressure eigenfunctions are presented.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210905
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    Preface (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. iii 
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    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211002
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  • 88
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    A little more on stabilized Q1Q1 for transient viscous incompressible flow (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 837-856 
    Details
    ISSN: 0271-2091
    Keywords: stabilized finite elements ; projection method ; approximate projections ; equal-order interpolation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In an attempt to overcome some of the well-known ‘problems’ with the Q1P0 element, we have devised two ‘stabilized’ versions of the Q1Q1 element, one based on a semi-implicit approximate projection method and the other based on a simple forward Euler technique. While neither one conserves mass in the most desirable manner, both generate a velocity field that is usually ‘close enough’ to divergence-free. After attempting to analyse the two algorithms, each of which includes some ad hoc ‘enhancements’, we present some numerical results to show that they both seem to work well enough. Finally, we point out that any projection method that uses a ‘pressure correction’ approach is inherently limited to time-accurate simulations and, even if treated fully implicitly, is inappropriate for seeking steady states via large time steps.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211005
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  • 89
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    Wavelet and multiple scale reproducing kernel methodsThis is an extended version of a paper presented at the 2nd Japan-U.S. Symposium on Finite Element Methods in Large-Scale Computational Fluid Dynamics, Tokyo, 14-16 March 1994. (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 901-931 
    Details
    ISSN: 0271-2091
    Keywords: wavelet ; multiple scale methods ; optimal dilation parameter ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Multiple scale methods based on reproducing kernel and wavelet analysis are developed. These permit the response of a system to be separated into different scales. These scales can be either the wave numbers corresponding to spatial variables or the frequencies corresponding to temporal variables, and each scale response can be examined separately. This complete characterization of the unknown response is performed through the integral window transform, and a space-scale and time-frequency localization process is achieved by dilating the flexible multiple scale window function. An error estimation technique based on this decomposition algorithm is developed which is especially useful for local mesh refinement and convergence studies. This flexible space-scale window function can be constructed to resemble the well-known unstructured multigrid and hp-adaptive finite element methods. However, the multiple scale adaptive refinements are performed simply by inserting nodes into the highest wavelet scale solution region and at the same time narrowing the window function. Hence hp-like adaptive refinements can be performed without a mesh. An energy error ratio parameter is also introduced as a measure of aliasing error, and critical dilation parameters are determined for a class of spline window functions to obtain optimal accuracy. This optimal dilation parameter dictates the number of nodes covered under the support of a given window function. Numerical examples, which include the Helmholtz equation and the 1D and 2D advection-diffusion equations, are presented to illustrate the high accuracy of the methods using the optimal dilation parameter, the concept of multiresolution analysis and the meshless unstructured adaptive refinements.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211010
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  • 90
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    Transient analysis by Laplace transform and combined finite and boundary element methods for convective diffusion problem (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 955-966 
    Details
    ISSN: 0271-2091
    Keywords: Laplace transform ; combined method ; transient problem ; chemical reaction ; convective diffusion ; infinite region ; finite element method ; boundary element method ; coupling method ; unsteady problem ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical method for solving the problem of transient convective diffusion with a first-order chemical reaction is presented in this paper. The method is applicable over an infinite region. For steady problems the combined method of finite and boundary elements is recognized as a successful numerical technique for dealing with an infinite region. The present method is also useful in transient problems. In order to formulate the combined method for transient problems, we have developed a new method. In this paper the Laplace transform method incorporating the combined finite and boundary element methods will be considered. This transformation, holding complex values, transforms the transient problem into a steady state form. We also consider the present numerical solution which is obtained by using the numerical inverse Laplace transform as presented by Hosono. In numerical experiments the present method gives us an extremely accurate solution.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211012
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  • 91
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    Massively parallel finite element analysis of coupled, incompressible flows: A benchmark computation of baroclinic annulus waves (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 1007-1014 
    Details
    ISSN: 0271-2091
    Keywords: finite element ; massively parallel ; coupled flow ; baroclinic annulus waves ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Coupled, three-dimensional, time-dependent, incompressible flows in a differentially heated, rotating annulus are simulated using a parallel implementation of the Galerkin finite element method on the Connection Machine 5 (CM-5) supercomputer. The development of baroclinic annulus waves is computed and found to be consistent with previous experimental reseults. The implementation of a repeated spectral bisection element-partitioning technique significantly increases the computation speed over a strategy which randomly maps elements to processors, yielding sustained calculation rates of 8.1 GFLOPS on 512 processors of the CM-5.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211017
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  • 92
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    Damped artificial compressibility iteration scheme for implicit calculations of unsteady incompressible flow (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 141-153 
    Details
    ISSN: 0271-2091
    Keywords: incompressible flow ; artificial compressibility ; artificial bulk viscosity ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Peyret (J. Fluid Mech., 78, 49-63 (1976)) and others have described artificial compressibility iteration schemes for solving implicit time discretizations of the unsteady incompressible Navier-Stokes equations. Such schemes solve the implicit equations by introduing derivatives with respect to a pseudo-time variable τ and marching out to a steady state in τ. The pseudo-time evolution equation for the pressure p takes the form ∂p/∂ = -a2∂∇.u, where a is an artificial compressibility parameter and u is the fluid velocity vector. We present a new scheme of this type in which convergence is accelerated by a new procedure for setting a and by introducing an artificial bulk viscosity b into the momentum equation. This scheme is used to solve the non-linear equations resulting from a fully implicit time differencing scheme for unsteady incompressible flow. We find that the best values of a and b are generally quite different from those in the analogous scheme for steady flow (J. D. Ramshaw and V. A. Mousseau, Comput. Fluids, 18, 361-367 (1990)), owing to the previously unrecognized fact that the character of the system is profoundly altered by the pressence of the physical time derivative terms. In particular, a Fourier dispersion analysis shows that a no longer has the significance of a wave speed for finite values of the physical time step δt,. Inded, if on sets a ˜ |u| as usual, the artificial sound waves cease to exist when δt is small and this adversely affects the iteration convergence rate. Approximate analytical expressions for a and b are proposed and the benefits of their use relative to the conventional values a ∼ |u| and b = 0 are illustrated in simple test calculations.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210205
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    Masthead (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210301
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  • 94
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    Accurate computation of convective transport in transient two-phase flow (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 205-222 
    Details
    ISSN: 0271-2091
    Keywords: two-phase ; Van Leer ; convective transport ; volume fractions ; momentum ; interface tracking ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The Van Leer method for the computation of convective fluxes is extended to two-phase flow. By preventing spurious undershoots and overshoots, the scheme preserves physical realism while maintaining high-order accuracy. This is particulary important for two-phase flows, since phase exchange terms are typically a function of volume fraction products and numerical diffusion can incorrectly mix the two phases. The scheme described here is constructed to guarantee that the sum of the volume fractions is always unity and that the volume fractions are always greater than or equal to zero. Various test problems are computed to demonstrate the accuracy of the method and to show how the scheme might be incorporated in existing computational methods. In addition to multiphase flow applications, setting equal phase velocities results in a volume marker scheme that is well suited to single-phase interface tracking problems.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210303
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  • 95
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    Numerical study of a piston-driven unsteady flow in a pipe with sudden expansion (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 237-251 
    Details
    ISSN: 0271-2091
    Keywords: finite volume ; multigrid ; unsteady flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents results of the numerical study of a piston-driven unsteady flow in a pipe with sudden expansion. The piston closes the larger-diameter pipe and moves between two limiting positions with strong acceleration or deceleration at the beginning and end of each stroke and constant velocity in between. The piston velocity in the exhaust stroke is about four times higher than in the intake stroke. Periodic piston movement in this fashion creates a complex unsteady flow between the piston head and the plane of sudden expansion. The numerical method is implicit and of finite volume type, using a moving grid and a collocated arrangement of variables. Second-order spatial discretization, fine grids and a multigrid solution method were used to ensure high accuracy and good efficiency. Spatial and temporal discretization errors were of the order of 1% and 0.1% respectively. The features of the flow are discussed and the velocity profiles are compared with experimental data, showing good qualitative and quantitative agreement.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210305
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  • 96
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    One-dimensional, time-dependent, homogeneous, two-phase flow in volcanic conduits (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 253-278 
    Details
    ISSN: 0271-2091
    Keywords: volcanic conduits ; homogeneous flow ; exsolution ; total-variation-diminishing techniques ; method of characteristics ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A one-dimensional, time-dependent, isothermal, homogeneous, two-phase flow model was developed to study magma ascent in volcanic conduits. The physical modeling equations were numerically solved by means of a TVD (total variation diminishing) predictor-corrector procedure and by means of a predictor-corrector technique based on the method of characteristics. The results from the transient model were verified with an analytical solution for wave propagation in conduits without friction and gravitational effects. The numerical solutions were also compared with those of a steady-state, homogeneous, two-phase model for basaltic and rhyolitic magma ascents in the fissures and circular conduits of Vesuvius and Mt St. Helens. An application of the model to magma decompression in conduits indicates very short times for gas exsolution, fragmentation, and shock wave propagation, implying that the modelling of gas exsolution should involve non-equilibrium kinetics effects. Future coupling of the transient magma ascent model with magma chamber and pyroclastic dispersion models should allow for more realistic simulations of the time-dependent behavior of real volcanic eruptions.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650210306
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  • 97
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    Analysis of shear layers based on the lattice gas model (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 967-972 
    Details
    ISSN: 0271-2091
    Keywords: lattice gas model ; cellular automaton ; shear layer ; diffusion ; Kelvin-Helmholtz instability ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The ‘two-colour lattice gas model’ is applied to the analysis of shear layers between two parallel flows with different velocities U1 and U2. Two cases, (a) U1 = 0.4, U2 = 0.2 and (b) U1 = 0.4, U2 = 0.0, are calculated and compared with the theoretical solutions. We obtain good agreement between theory and calculations in the velocity profiles of the shear layers. It is found that this model can simulate complicated physical phenomena of shear layers at the microscopic level.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211013
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    Visualization of flows by FEM using six-node triangular element: Free surfaces and flow patterns of an extrusion process (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 973-979 
    Details
    ISSN: 0271-2091
    Keywords: finite element method ; transient flow ; power-law fluid ; extrudate swell ; marker particles ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A simple extrusion process for Newtonian and power-law fluids is analysed. Marker particles are introduced to analyse the fluid flow motions. Area co-ordinates of six-node triangular element are used to determine the marker position in the element. With this element, the solution algorithm becomes simple compared with the one using the linear triangular element. The differences in flow and swell patterns between the two fluids are described.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211014
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    Conference diary (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 1015-1016 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211018
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    An application of Roe's flux-difference splitting for k-∊ turbulence model (1995)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 1017-1039 
    Details
    ISSN: 0271-2091
    Keywords: turbulence models ; flux-difference splitting ; multigrid method ; transonic turbulent flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In this paper Roe's flux-difference splitting is applied for the solution of Reynolds-averaged Navier-Stokes equations. Turbulence is modelled using a low-Reynolds number form of the k-∊ tubulence model. The coupling between the turbulence kinetic energy equation and the inviscid part of the flow equations is taken into account. The equations are solved with a diagonally dominant alternating direction implicit (DDADI) factorized implicit time integration method. A multigrid algorithm is used to accelerate the convergence. To improve the stability some modifications are needed in comparison with the application of an algebraic turbulence model. The developed method is applied to three different test cases. These cases show the efficiency of the algorithm, but the results are only marginally better than those obtained with algebraic models.
    Additional Material: 24 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650211102
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