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  • 1995-1999  (989)
  • 1997  (989)
  • Industrial Chemistry  (437)
  • Chemical Engineering  (418)
  • crystal structure  (134)
  • Nuclear reactions
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Years
  • 1995-1999  (989)
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Reactions of the Dirhenium(II) Complexes Re2 X 4(μ-dppm)2 (X=Cl, Br; dppm=Ph2PCH2PPh2) with Isocyanides. Part XV: A Fifth Structural Isomer of the [Re2Cl3(μ-dppm)2(CO)(CNXyl)2]+ Cation (Xyl = 2, 6-Dimethylphenyl) (1997)
    Springer
    Journal of cluster science 8 (1997), S. 547-551 
    Details
    ISSN: 1572-8862
    Keywords: Rhenium ; dirhenium complexes ; rhenium–rhenium multiple bonds ; isocyanide ligands ; carbonyl ligand ; structural isomers ; 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 the unsymmetrical, coordinatively unsaturated dirhenium(II) complex [(XylNC)(OC)CIRe(μ-dppm)2ReCl2]O3SCF3 (dppm = Ph2PCH2PPh2) with one equivalent of XylNC in CH2Cl2 affords a fifth structural isomer of the [Re2Cl3(μ-dppm)2(CO)(CNXyl)2] + cation; this is believed to have a CO-bridged structure of the type [(XylNC)ClRe(μ-Cl)(μ-CO)(μ-dppm)2ReCl(CNXyl)]+. The latter complex reacts with a further equivalent of XylNC in the presence of Tl+ to form the [Re2Cl2(μ-dppm)2(CO)(CNXyl)3]2+ cation, which has been shown by IR spectroscopy, and by the X-ray crystallographic characterization of its neutral congener Re2Cl2(μ-dppm)2(CO)(CNXyl)3, to contain a very weak and unsymmetrical CO bridge.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022609214775
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  • 2
    Electronic Resource
    Electronic Resource
    Thermal latent coordination compounds (1997)
    Springer
    Journal of thermal analysis and calorimetry 50 (1997), S. 569-586 
    Details
    ISSN: 1572-8943
    Keywords: crystal structure ; metal(II) picolinate and quinaldinate ; thermal degradation of imidazole and pyrazole complexes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Complexes of the type M(Pa)2(HAz)2 and M(QA)2(HAz)2 (M=cobalt(II) and nickel(II); HPa=picolinic acid, HQa=quinaldic acid; HAz=azoles like imidazole (Him), pyrazole (HPz), benzimidazole (HBzIm) etc.) show a similar thermal behaviour. In the first step of decomposition the corresponding azolinium picolinates or quinaldinates (H2AzPa, H2AzQa) are split off with formation of polymeric mixed ligand complexes M(Pa)(Az) or M(Qa)(Az). X-ray analysis of Co(Qa)2(HBzIm)2 XIIIa illustrates a proton transfer and a subsequent thermal removal of benzimidazolinium quinaldinate (H2BzImQa): Hydrogen bridges from pyrrole nitrogen of the benzimidazole to the non-coordinated oxygen of the quinaldinate predetermine the thermal initiated proton transfer. The high volatility of the heterocyclic acids and the nitrogen coordination are responsible for the formation of the mixed ligand complex Co(Qa)(BzIm) XIVa. Exceptions are the complexes M(Pa)2(HPz)2 XIa-b and M(Qa)2(HIm)2 XVIIa-b. Pyrazole is eliminated from the complexes XIa-b with formation of the solvent-free inner complex M(Pa)2 XIIa-b. From compounds XVIIIa-b quinaldic acid or their decomposition products are split off and a high temperature modification of M(Im)2 XVIIIa-b is formed at elevated temperature. XVIIIa-b are decomposed to the cyanides M(CN)2 similarly to the thermal behaviour of Cu(Im). In the first step the thermal degradation of imidazole and pyrazole adducts of copper(II) picolinates and quinaldinates is characterized by the elimination of azoles. The reason for this thermal behaviour is the weaker coordination of the azole heterocycles in copper chelate compounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01979029
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  • 3
    Electronic Resource
    Electronic Resource
    Synthesis and Characterization of the Isocyanide Ligated Centered Zirconium Halide Cluster [(Zr6Be)Cl12(CNXyl)6] (1997)
    Springer
    Journal of cluster science 8 (1997), S. 521-531 
    Details
    ISSN: 1572-8862
    Keywords: Zirconium clusters ; isocyanide ; synthesis ; 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 first isocyanide ligated hexanuclear zirconium halide cluster is reported. The unoxidized [(Zr6Be)Cl12(CNXyl)6] (CNXyl = 2,6-dimethylphenyl isocyanide) was obtained from the solid state precursor K3Zr6Cl15Be by dissolution in CH3CN in the presence of CNXyl. The CNXyl ligands occupy all the axial positions on the cluster. The compound was recrystallized from CH2Cl2 and Et2O. [(Zr6Be)Cl12(CNXyl)6].2CH2Cl2 crystallizes in the space group $${\text{P}}\overline {\text{1}} $$ (#2) with a = 12.092(5) Å, b=12.728(5) Å, c = 14.102(8) Å, α = 104.98(4)°, β =107.11°, γ = 100.94°, V = 1919(2) Å3, Z = l, R = 11.3% and R W = 27.0%. For the bound isocyanide ligands, v CN increases to 2140 cm−1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022605113866
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  • 4
    Electronic Resource
    Electronic Resource
    The molecular complex of dibenz[a,c]anthracene and trinitrobenzene (1997)
    Springer
    Structural chemistry 8 (1997), S. 141-147 
    Details
    ISSN: 1572-9001
    Keywords: Dibenzanthracene ; trinitrobenzene complex ; trinitrobenzene complex ; π-complex ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The crystal structure of the complex between the polycyclic aromatic hydrocarbon di-benz[a,c]anthracene and 1,3,5-trinitrobenzene is reported. The crystals are triclinic, space group P¯1 with unit cell dimensionsa=7.277(2) å,b=11.237(6) å, andc=13.902(5) å,α= 104.13(4)
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02262849
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  • 5
    Electronic Resource
    Electronic Resource
    Structures and tautomeric interconversions of anthraquinone imine derivatives (1997)
    Springer
    Structural chemistry 8 (1997), S. 197-204 
    Details
    ISSN: 1572-9001
    Keywords: Tautomerism ; anthraquinone ; crystal structure ; semiempirical computations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Substituted 1-hydroxy-9,10-anthraquinone-9-imines have been found to exhibit tautomeric interconversions between the 9,10- and 1,10-quinonoid forms in the solid state as well as in solution. Single-crystal X-ray crystallography was used to study the structures of 4-(N-acetyl-p-tolylamino)-9-amino-1,10-anthracenedione and 4-hydroxy-1-phenylamino-10-mesitylimino-9(10H)-anthracenone at ambient and low temperatures. The former compound gave crystals belonging to the monoclinic space group P2l/c and, at 295 K,a=9.684(2),b=16.371(3),c=12.097(2) å,Β=110.41(1)
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02263507
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  • 6
    Electronic Resource
    Electronic Resource
    Synthesis and structure of 5-methoxy-4-methylbenzopsoralen (1997)
    Springer
    Structural chemistry 8 (1997), S. 453-457 
    Details
    ISSN: 1572-9001
    Keywords: Benzopsoralen ; photochemotherapeutic agent ; crystal structure ; molecular mechanics ; AM1 theoretical calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract 5-Methoxy-4-methyl-2H-benzofuro[3,2-g]benzo-1-pyran-2-one was synthesized and its crystal structure was determined and compared with the optimal conformation arrived at by MM and AM1 theoretical calculations. The latter indicated that the tetracyclic skeleton is planar with total length (C2–C8) 9.23 å, and that the line joining the conters of the terminal-benzene and furan rings makes an angle of 30.5
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02311704
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  • 7
    Electronic Resource
    Electronic Resource
    Polymorphism of Inclusion Complexes and Unsolvated Hosts. II. Structure of the β-Dimorph of the Host-Guest Complex of Dianilinegossypol with Ethylacetate (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 27 (1997), S. 105-112 
    Details
    ISSN: 1573-1111
    Keywords: β-Dimorph ; crystal structure ; dianilinegossypol ethylacetate 1 : 1 clathrate ; packing motifs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Depending on crystallization conditions, dianilinegossypol and ethylacetate form low (ambient temperature, α-phase) and high temperature (t = 35°C, β-phase) clathrate modifications. The structure of the α-phase has been discussed earlier [1]. Crystals of the 1 : 1 β-phase complex, C42H40O6N2·C4O2H8, are monoclinic, space group P21/c, a = 11.362(6), b = 19.479(9), c = 19.085(9) Å, β = 103.21(4)°, V = 4112(3)Å3, Z = 4, R = 0.084 for 3210 observed reflections. In these complexes centrosymmetric dimers of dianilinegossypol molecules formed via O(5)—H···O(3) hydrogen bonds are associated into columns by a weak O(8)—H···O(7) H-bond. A difference in the structure of these two phases is in the packing mode of the columns. The angle formed by intersecting host columns is about 126° for the α-phase and 104° for the β-modification. Guest molecules are hydrogen bonded to the host molecules via an O(1)—H···O(10) bond and are accommodated in channels in α-phase complex and in cavities in β-phase complex.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1007908530132
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  • 8
    Electronic Resource
    Electronic Resource
    Inclusion Compounds of NaI with 13-Membered Azo- and Azoxycrown Ethers (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 28 (1997), S. 17-32 
    Details
    ISSN: 1573-1111
    Keywords: Azocrown ether ; azoxycrown ether ; sodium complexes ; crystal structure ; X-ray analysis ; conformation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Sodium iodide complexes of 13-membered azo-(I)and azoxycrown ethers (II) have been synthesized. Compound I[Na(L1 trans)2]⋅I⋅H2O is triclinic witha = 11.53(2), b = 15.74(2), c = 19.17(2) Å,α = 98.93(9), β = 105.51(9),γ = 89.20(9) deg.; Z = 4, space groupP1. Compound II [Na(L2)2]⋅I is orthorhombic witha = 12.451(2), b = 13.796(3), c = 18.667(4)Å; Z = 4, space group P212121. In bothcomplexes the cation is coordinated tochain oxygen atoms and to one nitrogen atom of the azoor azoxy unit. The ability of bothligands to form complexes in relation to thegeometry of the azo or azoxy subunit of themacrocycle is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1007929726695
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal Structure of a Uranyl/p-tert-Butylcalix[5]arene Complex (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 27 (1997), S. 13-20 
    Details
    ISSN: 1573-1111
    Keywords: Uranyl complexes ; calixarenes ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The synthesis and crystal structure of the inclusion complex between uranyl and p-tert-butylcalix[5]arene are reported. [UO2 (p-tert-butylcalix[5]arene-4H]2- · $${\text{2HNE}}_{{\text{t}}_{\text{3}} }^{\text{ + }} $$ &·2MeOH(1) crystallizes in the monoclinic space group C2/c, a = 30.06(2), b = 18.20(3), c = 31.35(2) Å, β = 128.51(6)°, V = 13423(40) Å3, Z = 8. Refinement led to a final conventional R value of 0.043 for 4155 reflections. The uranyl ion is bonded, in its equatorial plane, to the five oxygen atoms of the calixarene, four of which are deprotonated. A protonated triethylamine molecule is located inside the calixarene cavity and hydrogen bonded to a uranyl oxygen atom, and another one outside and hydrogen bonded to a calixarene oxygen atom. The calixarene conformation is the usual cone one.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1007938218723
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  • 10
    Electronic Resource
    Electronic Resource
    Synthesis, Structure and Alkali Metal Ion Binding Properties of a Podand Polyether Derived from Calix[4]arene, 5,11,17,23-tetra-tert-butyl-25,27-di(phenylmethoxy)-26,28-di(2‘-methoxyethoxy)-calix[4]arene (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 27 (1997), S. 291-302 
    Details
    ISSN: 1573-1111
    Keywords: Calix[4]arene ; polyether ; crystal structure ; alkali metal ion binding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The ligand 5,11,17,23-tetra-t-butyl-25,27-di(phenylmethoxy)-26,28-di(2-methoxy-ethoxy)calix[4]arene,designed as an analogue of some calixcrown speciesin order to evaluate possible origins of their selectivity in alkali metal ion binding, has been synthesised and structurally characterised by X-ray crystallography. The crystals are monoclinic, P21/n, a = 15.940(6), b = 19.388(5), c = 20.020(5) Å,β = 109.10(2) deg., Z = 4, conventional R on |F| being 0.073 for 3454 independent, ’observed‘ (I 〉 3σ(I)) reflections. 1H-NMR studies in 1:1 CD3CN/CDCl3solvent have shown that the ligand exerts a strong preference for the lighteralkali metal ions (Li+ and Na+) contrary to the binding behaviour of knowncalixcrowns. This may reflect interactions restricted to the lower rim donor atoms without concomitant interaction with the calixarene π-electrons, perhaps because the latter interactions are substituted by those with the benzyl group π-electrons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1007981710765
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  • 11
    Electronic Resource
    Electronic Resource
    Polymorphism of Inclusion Complexes and Unsolvated Hosts. V. Crystal Structure of the α-Dimorph of the 1 : 2 Dianilinegossypol–DMSO Complex and a 1 : 1 : 1 Inclusion Complex Based on a Mixed Dianilinegossypol/1,4-Dioxane Host Matrix and 1,2-Dichloroethane Guest (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 29 (1997), S. 23-32 
    Details
    ISSN: 1573-1111
    Keywords: Dianilinegossypol ; crystal structure ; host–guest complexes ; H-bond ; α- and β-dimorphs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Dianilinegossypol forms a 1 : 2 host-guest complex with DMSO:monoclinic, space group P21/n, a = 8.522(3), b = 18.034(4), c= 28.462(6) Å, β = 94.14(2)°, V = 4362Å3, Z = 4, D x = 1.26 g cm-3, T = 295 K.Final R value is 0.102 for 1793 observed reflections. A 1 : 1 : 1 adduct ofdianilinegossypol with 1,4-dioxane and 1,2-dichloroethane is found to beisostructural with the dianilinegossypol complex with DMSO: monoclinic,space group P21/n, a = 8.281(2), b = 19.245(3), c = 27.970(7)Å, β = 95.18°, V = 4439 Å3, Z = 4, D x =1.28 g cm-3, T = 295 K. Final R value is 0.114 for 2458observed reflections.The host molecules are associated by O(4)—H ...O(3) H-bonds toinfinite chains running in the direction of the c-axis The chains areincorporated into layers through 1,4-dioxane or DMSO molecules havingH-bonds with dianilinegossypol molecules. Another DMSO or 1,2-dichloroethanemolecule is included as a guest in the channels formed between the layers.At 60 °C a cryptate-type inclusion complex of dianilinegossypol isformed with DMSO or 1,4-dioxane. It is isostructural with the acetonecomplex reported in Part IV of the present series.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1007992116261
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  • 12
    Electronic Resource
    Electronic Resource
    p-tert-Butylcalix[5]arene: a New Synthetic Pathway and Crystal Structure of the N,N-Dimethylformamide Complex (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 29 (1997), S. 175-185 
    Details
    ISSN: 1573-1111
    Keywords: p-tert-Butylcalix[5]arene ; synthesis ; complexation ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The formation of p-tert-butylcalix[5]arene by the opening ofp-tert-butyldihomooxacalix [4]arene and the addition of a monomer has beenstudied. Various facets, including the effects of bases and the nature ofthe monomer added to the p-tert-butyldihomooxacalix[4]arene, have beeninvestigated. p-tert-Butylcalix[5]arene can be prepared in yields up to30%. The structure of its 1 : 2 complex with DMF has been determinedby X-ray crystallography. Crystals are triclinic, space group P¯1, a =1428.2(3) pm, b = 1837.3(3) pm, c = 1276.1(2) pm, α = 108.98(1)°,β = 105.02(2)°, γ = 95.21(1)°, Z = 2, D c = 1.059 kg m-3,final R value = 0.087. The macrocycle adopts a cone conformation, one guestenclosed inside the cavity, the other one outside.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1007907525620
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  • 13
    Electronic Resource
    Electronic Resource
    Crystal Structures of 1,3-Calix[4]-bis-crown-6·3CH3CN and 1,3-Calix[4]-bis-(benzo-crown-6)·3 CH3CN (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 27 (1997), S. 169-178 
    Details
    ISSN: 1573-1111
    Keywords: Bridged calix[4]arene ; ditopic receptor ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The crystal structures of a new solvate of the ditopic receptor 1,3-calix[4]-bis-crown-6, Bis-C6, and of 1,3-calix[4]-bis-(benzo-crown-6), Bis-benzoC6, are reported. Bis-C6.3 CH3CN (1) crystallizes in the monoclinic space group P21/n, a = 14.388(3), b = 26.947(8), c = 14.707(4) Å, β = 113.19(3)°, V = 5241(5) Å3, Z = 4. Refinement led to a final conventional R value of 0.092 for 2723 reflections. The structure of (1) differs from the previously reported structure of Bis-C6.4 CH3CN by the conformation of one crown either chain. Two acetonitrile molecules are in the close neighbourhood of the crown ether cavities. Bis-benzoC6.3 CH3CN (2) crystallizes in the monoclinic space group P21/c, a = 10.391(4), b = 17.264(11), c = 30.426(9) Å, β = 94.62(3)°, V = 5440(7) Å3, Z = 4. Refinement led to a final conventional R value of 0.106 for 2965 reflections. Two acetonitrile molecules are located near the crown ether cavities, as in (1). One of the crown ether conformations is the same as in the binuclear caesium complex of Bis-benzoC6, supporting the hypothesis of a preorganization of this ligand towards the complexation of this ion; the second crown ether chain is partially disordered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1007990208036
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  • 14
    Electronic Resource
    Electronic Resource
    X-Ray Structure and Proton NMR Study of a Hexacoordinated Lithium Complex (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 28 (1997), S. 125-140 
    Details
    ISSN: 1573-1111
    Keywords: X-ray ; crystal structure ; Li-complex ; triamides ; 1H-NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The structure of the lithium complex with1,3,5-tris[oxymethylene(N,N-dicyclohexyl)carboxyamido]cyclohexanehas been determined by the X-ray method.The compound is triclinic, space group P¯1,a = 15.623(3), b = 19.279(4),c = 19.295(4)Å α = 102.32(3), β = 92.45(3),γ = 105.67(3)0, V = 5436(2)Å3, Z = 4. Itscomposition is represented by the formulaC48H82N3O6LiI 0.5H2O. The lithium cationis encapsulated in a polar pseudo-cavity of six oxygen atoms of the ligandmolecule and displays a distorted trigonal prism coordination. The conformationof the ligand in the solid state complex has been compared with the conformationof the complex in solution determined by 1H-NMR measurements. Supplementary data relevant to this publication have been deposited with the British Library, No. SUP 82224 (21 pages).
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    URL: http://dx.doi.org/10.1023/A:1007955923966
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  • 15
    Electronic Resource
    Electronic Resource
    Synthesis of Two New Glycophanes Comprised of Thioglucose Molecules Linked by Hydrocarbons (1997)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 29 (1997), S. 335-346 
    Details
    ISSN: 1573-1111
    Keywords: Glycophane ; macrocycle ; carbohydrate ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Preparation of two new glycophanes is reported. These compounds arecomprised of two glucose molecules linked by hydrocarbon units at the 1,1′ and 3, 3′ or 3, 3′ and 6, 6′ positions. Thecrystal structure of one of the glycophanes is also described.
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    URL: http://dx.doi.org/10.1023/A:1007952822709
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  • 16
    Electronic Resource
    Electronic Resource
    Large differences are observed between the crystal and solution quaternary structures of allosteric aspartate transcarbamylase in the R state (1997)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 27 (1997), S. 110-117 
    Details
    ISSN: 0887-3585
    Keywords: small-angle scattering ; x-rays ; allosteric enzymes ; crystal structure ; rigid body modeling ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Solution scattering curves evaluated from the crystal structures of the T and R states of the allosteric enzyme aspartate transcarbamylase from Escherichia coli were compared with the experimental x-ray scattering patterns. Whereas the scattering from the crystal structure of the T state agrees with the experiment, large deviations reflecting a significant difference between the quaternary structures in the crystal and in solution are observed for the R state. The experimental curve of the R state was fitted by rigid body movements of the subunits in the crystal R structure which displace the latter further away from the T structure along the reaction coordinates of the T→R transition observed in the crystals. Taking the crystal R structure as a reference, it was found that in solution the distance between the catalytic trimers along the threefold axis is 0.34 nm larger and the trimers are rotated by 11° in opposite directions around the same axis; each of the three regulatory dimers is rotated by 9° around the corresponding twofold axis and displaced by 0.14 nm away from the molecular center along this axis. Proteins 27:110-117 © 1997 Wiley-Liss, Inc.
    Additional Material: 4 Ill.
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  • 17
    Electronic Resource
    Electronic Resource
    Computational, pulse-radiolytic, and structural investigations of lysine-136 and its role in the electrostatic triad of human C u,Z n superoxide dismutase (1997)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 29 (1997), S. 103-112 
    Details
    ISSN: 0887-3585
    Keywords: Brownian dynamics ; molecular recognition ; site-directed mutagenesis ; facilitated diffusion ; crystal structure ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Key charged residues in Cu,Zn superoxide dismutase (Cu,Zn SOD) promote electrostatic steering of the superoxide substrate to the active site Cu ion, resulting in dismutation of superoxide to oxygen and hydrogen peroxide. Lys-136, along with the adjacent residues Glu-132 and Glu-133, forms a proposed electrostatic triad contributing to substrate recognition. Human Cu,Zn SODs with single-site replacements of Lys-136 by Arg, Ala, Gln, or Glu or with a triple-site substitution (Glu-132 and Glu-133 to Gln and Lys-136 to Ala) were made to test hypotheses regarding contributions of these residues to Cu,Zn SOD activity. The structural effects of these mutations were modeled computationally and validated by the X-ray crystallographic structure determination of Cu,Zn SOD having the Lys-136-to-Glu replacement. Brownian dynamics simulations and multiple-site titration calculations predicted mutant reaction rates as well as ionic strength and pH effects measured by pulse-radiolytic experiments. Lys-136-to-Glu charge reversal decreased dismutation activity 50% from 2.2 × 109 to 1.2 × 109 M-1 s-1 due to repulsion of negatively charged superoxide, whereas charge-neutralizing substitutions (Lys-136 to Gln or Ala) had a less dramatic influence. In contrast, the triple-mutant Cu,Zn SOD (all three charges in the electrostatic triad neutralized) surprisingly doubled the reaction rate compared with wild-type enzyme but introduced phosphate inhibition. Computational and experimental reaction rates decreased with increasing ionic strength in all of the Lys-136 mutants, with charge reversal having a more pronounced effect than charge neutralization, implying that local electrostatic effects still govern the dismutation rates. Multiple-site titration analysis showed that deprotonation events throughout the enzyme are likely responsible for the gradual decrease in SOD activity above pH 9.5 and predicted a pKa value of 11.7 for Lys-136. Overall, Lys-136 and Glu-132 make comparable contributions to substrate recognition but are less critical to enzyme function than Arg-143, which is both mechanistically and electrostatically essential. Thus, the sequence-conserved residues of this electrostatic triad are evidently important solely for their electrostatic properties, which maintain the high catalytic rate and turnover of Cu,Zn SOD while simultaneously providing specificity by selecting against binding by other anions. Proteins 29:103-112, 1997. © 1997 Wiley-Liss, Inc.
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    Bactericidal antibody recognition of a PorA epitope of Neisseria meningitidis: Crystal structure of a Fab fragment in complex with a fluorescein-conjugated peptide (1997)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 29 (1997), S. 113-125 
    Details
    ISSN: 0887-3585
    Keywords: bactericidal antibody ; crystal structure ; Neisseria meningitidis ; peptide-fluorescein conjugate ; PorA outer membrane protein ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Class 1 outer membrane protein PorA of Neisseria meningitidis is a vaccine candidate against bacterial meningitis. Antibodies against PorA are able to induce complement-mediated bacterial killing and thereby play an important role in protection against meningococcal disease. Bactericidal antibodies are all directed against variable regions VR1 and VR2 of the PorA sequence, corresponding to loops 1 and 4 of a two-dimensional topology model of the porin with eight extracellular loops. We have determined the crystal structure to 2.6 Å resolution of the Fab fragment of bactericidal antibody MN12H2 against meningococcal PorA in complex with a linear fluorescein-conjugated peptide TKDTNNNL derived from the VR2 sequence of sero-subtype P1.7,16 (residues 180-187) from meningococcal strain H44/76. The peptide folds deeply into the binding cavity of the Fab molecule in a type I β-turn, with the minimal P1.16 epitope DTNNN virtually completely buried. The structure reveals H-bonds and van der Waals interactions with all minimal epitope residues and one essential salt bridge between Asp-182 of the peptide and His-31 of the MN12H2 light chain. The key components of the recognition of PorA epitope P1.16 by bactericidal antibody MN12H2 correspond well with available thermodynamic data from binding studies. Furthermore, they indicate the structural basis of an increased endemic incidence of infection by group B meningococci in England and Wales since 1981 associated with the occurrence of an Neisseria meningitidis escape mutant (strain MC58). The observed three-dimensional conformation of the peptide provides a rationale for the development of a synthetic peptide vaccine against meningococcal disease. Proteins 29:113-125, 1997. © 1997 Wiley-Liss, Inc.
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  • 19
    Electronic Resource
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    The crystal structure of 1,4-benzenedithiol by rietveld analysis and studies on the mechanism of solid-state addition polymerization of 1,4-benzenedithiol to 1,4-diethynylbenzene (1997)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 35 (1997), S. 1621-1625 
    Details
    ISSN: 0887-624X
    Keywords: 1,4-benzenedithiol ; 1,4-diethynylbenzene ; crystal structure ; solid-state polymerization ; layer structure ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The crystal structure of 1,4-benzenedithiol (BDT) was determined by the Rietveld method based on the calculation of the atomic coordinates of the BDT molecule using the Molecular Mechanics Program (MMP2). The refined crystal structure of BDT was monoclinic P21/c with dimensions, a = 7.795, b = 7.290, c = 5.955 Å, β = 92.16°, z = 2. The R factor of the refined structure was 0.038. Using above results, the mechanism of solid-state addition polymerization of BDT to 1,4-diethynylbenzene (DEB) was studied. Sublimed BDT piles up onto glass plate substrate and forms the layer structure along with the a axis. An inclination angle of the piled BDT column was 60° toward the substrate surface. DEB crystal structure was also monoclinic P21/c with a = 4.007, b = 6.018; c = 15.340 Å, β = 91.42°, z = 2. Sublimation of equimolar mixture of BDT and DEB gave a crystal having 1 : 1 composition, in which DEB column is situated between the columns of BDT. Relative arrangement of both monomers was suitable for the addition of —SH and —C=CH groups, since the distance between the two groups is 3.3 Å by CERIUS II calculation. Therefore, the addition polymerization of BDT to DEB easily proceeded by UV irradiation and the resulting polymer had a highly layer structure along with the a axis of BDT crystal. Tentatively estimated crystal structure of polymer obtained is monoclinic with a = 7.73, b = 7.30, c = 5.95 Å, β = 92.16°. © 1997 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 35: 1621-1625, 1997
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    Crystal structure of the bovine α-chymotrypsin:kunitz inhibitor complex. An example of multiple protein:protein recognition sitesThis paper is dedicated to Professor A. Ballio on the occasion of his 75th birthday. (1997)
    Chicester [u.a.] : Wiley-Blackwell
    Journal of Molecular Recognition 10 (1997), S. 26-35 
    Details
    ISSN: 0952-3499
    Keywords: bovine α-chymotrypsin ; bovine basic pancreatic trypsin inhibitor (Kunitz-type inhibitor) ; serine proteinase:Kunitz inhibitor complex ; crystal structure ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: The crystal structure of bovine α-chymotrypsin (α-CHT) in complex with the bovine basic pancreatic trypsin inhibitor (BPTI) has been solved and refined at 2.8 Å resolution (R-factor=0.18). The proteinase:inhibitor complex forms a compact dimer (two α-CHT and two BPTI molecules), which may be stabilized by surface-bound sulphate ions, in the crystalline state. Each BPTI molecule, at opposite ends, is contacting both proteinase molecules in the dimer, through the reactive site loop and through residues next to the inhibitor's C-terminal region. Specific recognition between α-CHT and BPTI occurs at the (re)active site interface according to structural rules inferred from the analysis of homologous serine proteinase:inhibitor complexes. Lys15, the P1 residue of BPTI, however, does not occupy the α-CHT S1 specificity pocket, being hydrogen bonded to backbone atoms of the enzyme surface residues Gly216 and Ser217. © 1997 John Wiley & Sons, Ltd.
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  • 21
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    The Unusual Properties of 5-Methyl-4,5,6,7-Tetrahydro-1H-Indazole in the Solid State (1997)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 3 (1997), S. 121-126 
    Details
    ISSN: 0947-6539
    Keywords: crystal structure ; NMR spectroscopy ; proton transfer ; pyrazoles ; tautomerism ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The crystal structure of the title compound was determined by X-ray analysis at 200 K. Three independent molecules form a trimer joined by strong and linear N-H … N hydrogen bonds. There is another centrosymmetrically related trimer in the unit cell. Both tautomers (1H and 2H) are present in each trimer. Disorder of the NH protons involved in the N-H … N hydrogen bonds has been observed. Solid-state 13C CPMAS NMR was used to establish the dynamic nature of the NH-proton disorder, the title compound being the first example of proton transfer in a tautomeric mixture of pyrazoles with an equilibrium constant other than 1.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/chem.19970030119
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  • 22
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    Synthesis of Pyrazinoporphyrazine Derivatives Functionalised with Tetrathiafulvalene (TTF) Units: X-Ray Crystal Structures of Two Related ttf Cyclophanes and Two Bis(1,3-Dithiole-2-Thione) IntermediatesDedicated to Professor Fabian Gerson on the occasion of his retirement (1997)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 3 (1997), S. 1679-1690 
    Details
    ISSN: 0947-6539
    Keywords: crystal structure ; cyclophanes ; electrochemistry ; porphyrazines ; tetrathiafulvalenes ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pyrazinoporphyrazine system 13 (metal-free, zinc and copper derivatives) has been synthesised by tetramerisation of 2,3-dicyanopyrazine monomer unit 10. The structure of 13a-c has been established by 1H NMR spectroscopy, UV/Vis spectrophotometry, MALDI-TOF mass spectrometry, cyclic voltammetry and differential pulse voltammetry. The electrochemical redox behaviour of 13a-c is strongly solvent dependent. The expected two-stage oxidation of the tetrathiafulvalene (TTF) units of 13a-c was observed in a range of solvents; in addition, oxidation and reduction of the pyrazinoporphyrazine core of the metal-free derivative 13a was detected in benzonitrile. On excitation of 13 in the Q-band region no fluorescence was observed, which is presumably the consequence of intramolecular charge transfer between the TTF moieties and the excited state of the central porphyrazine. Molecular modelling studies on 13a and 13c are reported. During the course of this work, the novel TTF macrocycles 11 and 20 were synthesised; their X-ray crystal structures reveal severely bent TTF units, the conformations of which are discussed in detail. The X-ray crystal structures of the bis(1,3-dithiole) systems 15 and 18 have also been determined.
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    URL: http://dx.doi.org/10.1002/chem.19970031018
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    Simulation of decoking of thermal cracking coils by steam/air-mixtures (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 118-126 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A rigorous approach was developed for the simulation of the decoking of an industrial cracking furnace. A one-dimensional heterogeneous reactor model, which accounts for the interfacial gradients between the process gas and the coke surface, was used to simulate reactor coils. Both the combustion and steam gasification of the coke layer were taken into account. The reactor model for the decoking was coupled with a detailed firebox simulation model. The initial profile of the coke layer thickness, required for the decoking calculations, was obtained by a run-length simulation. The evolution with time of the temperature distribution inside the cracking coil and in the furnace was generated simultaneously, which made it possible to understand the decoking operation in detail and to predict its duration accurately.
    Additional Material: 15 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690430114
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    Dynamics of semibatch polymerization reactors: II. Pilot-plant study (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 157-165 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A semibatch flow scheduling strategy proposed by Teymour and Ray (1989, 1996) is evaluated for a polymerization reaction conducted in a pilot-plant reactor. The reaction used is the free radical terpolymerization of styrene, α-methyl styrene, and acrylic acid monomers initiated by an organic peroxide initiator and carried out in the presence of a reactive glycol ether solvent. This strategy was tested in both single batch and sequential semibatch modes. The process was shown to produce polymer of constant molecular weight properties and composition as inferred from acid number and monomer conversion measurements. This process could be used for obtaining polymer products from a semibatch reactor that are of comparable quality to CSTR products. Results indicate success of this process at meeting this objective; however, practical considerations relating to agitation and temperature control need to be properly addressed to ensure this success.
    Additional Material: 13 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690430118
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    Analysis of νi/κTx in solvent mixtures at the critical line (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 277-280 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690430133
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    Rheological simulation of in-line bubble interactions (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 265-267 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690430130
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  • 27
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    Masthead (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997) 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430101
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  • 28
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    Diffusion of proteins and nonionic micelles in agarose gels by holographic interferometry (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 25-32 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Diffusion coefficients measured by holographic interferometry are presented for two globular proteins and three nonionic surfactant species in agarose gels. The cloud points for the surfactants in agarose solutions are also given. In all cases, rates of diffusion in the gel are smaller than those in bulk solution, with the hindering effect of the gel increasing both with increasing gel concentration and with increasing solute size. It is shown that the diffusion rate of the surfactant micelles is very similar to that of proteins having similar hydrodynamic radii; it would therefore appear that the size and shape of the micelles in the solution and gel phases are similar. In addition, the measured rates of hindered diffusion agree very well with rates predicted by a rigorous hydrodynamic theory in which the solutes are modeled as hard spheres and the gel fibers are modeled as straight, cylindrical fibers. Hence, for the range of conditions considered, rates of hindered diffusion for both the globular proteins and the micellar species are determined primarily by hard-sphere hydrodynamic and steric interactions between the solute and the gel matrix.
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    URL: http://dx.doi.org/10.1002/aic.690430105
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    Analysis of cake growth in cake filtration: Effect of fine particle retention (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 33-44 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Equations were derived that describe the dynamics of cake growth in cake filtration, and methods for their solutions were developed. In deriving the equations, the moving boundary nature of the cake formation process and the effect of fine particle retention were considered. It was shown that fine particle retention may contribute significantly to the decrease of cake permeability and thus alters the performance of cake filtration even if the amount of fine particles involved is small. Through numerical examples, it was also demonstrated that fine particle retention in filter cakes may cause serious errors in determining the constitutive relationships from filter test data.
    Additional Material: 17 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690430106
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  • 30
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    Characteristics of high-pressure liquid-solid fluidization (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 45-57 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Fundamental characteristics of liquid-solid fluidization at high pressures (up to 21 MPa) and moderate temperatures (up to 89°C) are investigated. Properties under study include minimum fluidization velocity (umf), bed voidage at minimum fluidization, and bed expansion. Devices for in-situ measurements of physical properties of the liquid in the bed are developed, and measurements are carried out to quantify the pressure and temperature effects on the fluidization behavior. The results indicate that under high pressures and moderate temperatures, liquid-solid fluidization behavior is affected significantly by the variation of liquid density and viscosity with pressure. As the pressure increases, the liquid viscosity and density increase, yielding an increased drag force and buoyancy force on the particles, and hence a decreasing umf and an increasing bed expansion for a given liquid flow rate. An increase in temperature has an opposite effect on the physical properties of the liquid, increasing umf and decreasing the bed expansion for a given liquid flow rate. Various correlations proposed in the literature for umf and bed expansion, including those by Richardson and Zaki (1954) and Chitester et al. (1984), are applicable to high-pressure and high-temperature conditions when proper account is made of the liquid physical properties under bed operating conditions.
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    URL: http://dx.doi.org/10.1002/aic.690430107
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    Asymptotic models for H2S absorption into single and blended aqueous amines (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 58-63 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Asymptotic power series solutions for the mass-transfer enhancement factor for absorption of a gas component into a liquid where it undergoes irreversible instantaneous chemical reaction(s) with one and two liquid-phase reactants are developed in this work. The Padé technique is used to extend the region of applicability (accelerate the convergence) of the four-term asymptotic power series solutions. The resulting modified asymptotic expressions for the enhancement factor show excellent accuracy over a wide range and can be used to predict enhancement factors as low as 2 with an error of about 5% compared to the exact numerical solution. Predictions of these new asymptotic solutions are compared with experimental absorption data for H2S absorption into aqueous methyldiethanolamine and H2S absorption into aqueous mixtures of methyldiethanolamine and diethanolamine obtained in a laminar-jet absorber. The absolute mean deviations of the predictions from the experimental absorption data for the single and mixed amine solutions were 4.6% and 2.4%, respectively.
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    URL: http://dx.doi.org/10.1002/aic.690430108
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  • 32
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    Analysis of rate enhancement in a periodically operated trickle-bed reactor (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 166-172 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: When a trickle-bed reactor (TBR) is operated periodically, the bed is fed with liquid on and off, while the gas phase passes continuously. Rates and conversions could be higher than those corresponding to the steady-state operation. In the “dry cycles” the heat generated by the reaction can drive the vaporization of the liquid phase, and a much more rapid “gas phase” reaction may occur. There is a trade-off between the potential for hot-spot formation and the fact that overall rates are higher during cycling. A qualitative understanding of the phase transition in TBRs is obtained by a simple phenomenological model that takes into account different transport and reaction mechanisms occurring in a catalytic particle under different cycling conditions. A mathematical model is used to predict results.
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    URL: http://dx.doi.org/10.1002/aic.690430119
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    Recent advances in modeling thermodynamic properties of aqueous strong electrolyte systems (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 180-195 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Theoretical and engineering models for the thermodynamic properties of strong electrolyte solutions have advanced significantly since 1985. This progress is notable in the ability to calculate selected properties of single and mixed strong electrolyte solutions over a wide range of temperatures and compositions, including effects of various nonelectrolytes, solvents and supercritical components. Theoretical studies have begun to consider more realistic fundamental interactions between various components in these systems. There have been several successful conversions of theories based on the mean spherical approximation and perturbation methods into engineering equations, without large numbers of empirical parameters. Other theoretical models seem almost ready for application to real systems. The capability to estimate a wide variety of thermodynamic properties accurately with a consistent set of equations and a small number of adjustable parameters has been achieved by several groups over limited temperature and composition ranges. Much work remains to be done, however, to understand completely the interplay and relative importance of various contributing energy effects.
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    URL: http://dx.doi.org/10.1002/aic.690430121
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    Effluent concentration profiles in centrifugal partition chromatography (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 693-702 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Centrifugal partition chromatography (CPC) is a relatively new preparative chromatographic technique. To understand, predict, and optimize CPC separations a model is needed, describing the effluent concentration profile as a function of the phenomena that determine the separation efficiency (mass transfer, mixing, and partitioning). The model presented in this article describes experimental effluent concentration profiles accurately. Partition coefficients, Stanton numbers, and Péclet numbers were obtained by comparing model simulations to experimental pulse-response data. The fitted partition coefficients agree well with those obtained from shake-flask experiments. Mass-transfer limitation is the major reason for peak broadening. The inverse mass-transfer coefficient is a linear function of the partition coefficient. The model will be a valuable tool in determining the influence of mass transfer as a function of various experimental conditions.
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    URL: http://dx.doi.org/10.1002/aic.690430315
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    Identification of full profile disturbance models for sheet forming processes (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 727-739 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In this article we present a method for the on-line identification and modeling of full profile disturbance models for sheet forming processes. A particular principal components analysis technique called the Karhunen-Loève expansion is used to adaptively identify the significant features of the profile. In addition, we show how the temporal modes of the reconstructed profile can be modeled using low-order linear autoregressive (AR) processes. By simulation examples, the effect of the order of the AR model is studied, as well as the window size of the data used in the on-line application of the KL expansion, the effect of data weighting, the importance of the correct selection of the number of modes, and the frequency of updating the parameters of the AR models. Identified disturbance models can be easily incorporated into model-predictive control algorithms.
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    URL: http://dx.doi.org/10.1002/aic.690430318
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    Diffusion coefficients of phenol and oxygen in a biofilm of pseudomonas putida (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 243-250 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A pure culture of Pseudomonas putida was grown as a film on carbon particles in a differential fluidized bed biofilm reactor, a new experimental system for the application of diffusion-reaction models. In the active biofilm, effective diffusion coefficients of the essential substrates - phenol and oxygen - were simultaneously calculated. The multisubstrate biokinetic expression used in the model solution was derived by nonlinear regression analysis of the data of continuous system fermenter experiments. The determined biokinetic equations were utilized to solve the diffusion-reaction model for effective diffusion coefficients in the active biofilm. The ratio of the evaluated effective diffusion coefficient through active biofilm to that of water varied between 17-44% and 9-24% for phenol and oxygen, respectively, for different biofilm densities. Results of the study showed a fair agreement with the literature at low biofilm densities.
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    URL: http://dx.doi.org/10.1002/aic.690430126
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    Intensity of segregation revisited (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 263-264 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430129
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    Letters to the editor (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 281-282 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430134
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  • 39
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    Polymer science and technology. By J. R. Fried, Prentice Hall PTR, Englewood Cliffs, NJ, 1995, 509 pp., $70.00 (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 283-285 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430136
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  • 40
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    Electronic Resource
    Intelligent systems in process engineering: Paradigms from design and operations. Edited by George Stephanopoulos and Chonghum Han, Academic Press, New York, 1996, 625 pp., $69.95 (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 283-283 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430135
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  • 41
    Electronic Resource
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    Masthead (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997) 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430201
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  • 42
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    Thermodynamics. By K. S. Pitzer, 3rd ed., McGraw-Hill, New York, 1995, xvi+626 pp. (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 285-285 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430137
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  • 43
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    Turbulent reactive mixing of reversible reactions (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 303-310 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The convective diffusion equations were used to obtain mean concentrations and concentration fluctuation covariances during turbulent reactive mixing of fast reversible reactions. The mean concentrations are directly applicable to reactions that are much faster than the mixing, while the covariances can serve as a first approximation closure for slower reactions. The covariances should also be useful for testing more general closure models. Numerical examples are presented for the simple mass-action rate law with stoichiometric coefficients of unity.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430203
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  • 44
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    Perturbation solution to the convection-diffusion equation with moving fronts (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 631-644 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Electrophoresis of a solute through a column in which its transport is governed by the convection - diffusion equation is described. Approximate solutions to the convection - diffusion equation in the limit of small diffusion are developed using perturbation methods. The diffusion coefficient and velocity are assumed to be functions of space and time such that both undergo a sudden change from one constant value to another within a thin transition zone that itself translates with a constant velocity. Two cases are considered: (1) the thickness ∊f of the transition zone is negligible compared to the diffusional length scale, so the zone may be treated as a singular boundary across which the diffusion constant and velocity suffer discontinuous changes; (2) the transition zone is considerably wider than the diffusional length scale, so the diffusion coefficient and velocity, although sharply varying, are smooth functions of position and time. A systematic perturbation expansion of the concentration distribution is presented for case 1 in terms of the small parameter ∊ = 1/Pe. A lowest order approximation is given for case 2. A suitably configured system analyzed here can lead to progressive accumulation, or focusing, of the transported solute. The degree of focusing in case 1 scales with ∊-1, whereas in case 2 it scales with (∊f∊)-1/2, and thus increases much more weakly with increasing Pe. A separation based on this concept requires development of materials and devices that allow dynamic tuning of the mass-transport properties of a medium. This would make it possible to achieve progressive focusing and separation of solutes, such as proteins and DNA fragments, in electrophoretic media with an unprecedented degree of control.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430309
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  • 45
    Electronic Resource
    Electronic Resource
    Continuous drying of a solid wetted with ternary mixtures (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 681-692 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The influence on drying selectivity of the continuous-contact mode between a solid wetted with ternary mixtures and a gas stream was theoretically studied. The liquid mixtures, ethanol-isopropanol-water and water-ethanol-acetone, were used. A mathematical model describing a gas-phase-controlled process was developed, and the influence of the process variables was studied by simulations. In addition to the inlet composition of the moisture and temperature of the solid, gas composition has the most important effect on selectivity. Small changes of gas composition, either imposed or spontaneous, may modify completely the process trajectory. The extent of these effects depends on the ratio between the flow rates of inlet gas and liquid contained in the solid. Because of their effects on the evolution of temperature and composition, the operating pressure and energy sources other than convection are also useful in controlling the selectivity. Since all these variables determine the composition of the remaining liquid and thereby product quality, their influence should be predictable. The model may be a valuable tool for exploring the process, provided that drying is gas-phase-controlled.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430314
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  • 46
    Electronic Resource
    Electronic Resource
    Sherwood number for a swarm of adsorbing spheroidal particles at any peclet number (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 844-846 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430330
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  • 47
    Electronic Resource
    Electronic Resource
    Unifying approach to modeling granule coalescence mechanisms (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 927-934 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A novel, physically based kernel for population balance modeling of granule growth by coalescence is presented. This kernel is size-independent in that all collisions with an effective average granule size less than a critical value are successful. Simulations based on this kernel show that a variety of contradictory experimental observations can be modeled. In the limiting case of viscoelastic collisions, the kernel can be related to the governing group of the Stokes number (Ennis et al., 1991), representing the ratio of granule collisional kinetic energy to viscous dissipation brought about by the binder. In more general cases, material properties that control deformability, such as interparticle friction, binder viscosity, and liquid content, strongly affect this critical size. The kernel clearly demonstrates the three regimes of drum granulation originally proposed by Kapur and Fuerstenau in 1964 and compares favorably with the two-stage sequential kernel developed by Adetayo et al. in 1995 for the drum granulation of fertilizers.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430408
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  • 48
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    Electronic Resource
    Finite-element simulation of mixing: 1. Two-dimensional flow in periodic geometry (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 577-587 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Complex mixing flows and mixing parameters are calculated to evaluate mixing quality on the basis of kinematic parameters together with a statistical analysis. The results allow for a comparative evaluation in terms of geometry and flow parameters. The evaluation is limited to two-dimensional flows with moving boundaries in periodic motion such as the flow in the cross section of a twin-cam mixer. The finite-element calculation requires a remeshing procedure for every time step with special techniques to upgrade mixing variables from one time step to the next. The relative mixing quality of single cam and co: or counterrotating cam devices are compared by evaluating segregation scale, length stretch, and efficiency. The numerical results exhibit a good correspondence with their experimental counterpart.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430303
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  • 49
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    Finite-element simulation of mixing: 2. Three-dimensional flow through a kenics mixer (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 588-597 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Numerical tools for the analysis of complex 3-D mixing devices were developed. Calculations are based on the finite-element method. The flow calculation is combined with that of pathlines for a fairly large number of material points; along these pathlines, relevant kinematic variables, which are then subjected to a statistical treatment, are evaluated. These numerical techniques are applied to the analysis of a Kenics mixer. It is assumed that the geometry is periodic in the axial direction, that is, that the mixer contains an infinite number of blades; the finite-element analysis may then be completed on a single wavelength of the geometry. To test the accuracy of the three-dimensional calculation, a Kenics device was mounted in order to mix clays of different colors, and photographs of experimental cross-sections were compared with numerical results showing concentration maps. A statistical treatment was performed on some 8,000 material points crossing the entry section to evaluate mixing quality.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430304
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  • 50
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    Electronic Resource
    Chaotic behavior of gas-solids flow in the riser of a laboratory-scale circulating fluidized bed (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1458-1468 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A cold model of a circulating fluidized bed with a 0.030-m-ID, 2.77-m-high riser was operated in a wide range of operating conditions. Several solids were tested, from 57 μm to 1,830 μm in size and from 1,100 kg/m3 to 2,540 kg/m3 in density. Pressure fluctuations were measured at several points along the riser, and time series were processed to evaluate chaotic invariants (Kolmogorov entropy and correlation dimesion). Axial profiles of average values of pressure and voidage were also evaluated. At fixed operating conditions, the Kolmogorov entropy changed along the riser, which appeared to be a fuction of the local voidage and showed a minimum when voidage decreases from 1.00 until about 0.90. Changes of the Kolmogorov entropy with local voidage were interpreted based on interactions among solids and gas turbulence structure. Three regions were identified in the voidage range investigated: particles-controlled region, clusters-controlled region, and bottom-bed-controlled region.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430609
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  • 51
    Electronic Resource
    Electronic Resource
    Prototype for intergated hazard analysis (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1494-1510 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The prototype of an integrated hazard-analysis system (IHAS) was developed. Essentially any process can be analyzed with this software if the system topology is correctly supplied by the user. Since all altorithms adopted are digraph-based, the system digraph must be constructed first with IHAS. The embedded feedforward and feedback loops are then identified and classified. On the basis of this information, three widely accepted hazard-assessment procedures - FTA, ETA, and HAZOP - can be performed automatically. From the results obtained in practical applications, one can see that the quality. From the results obtained in practical applications, one can see that the quality of hazard analysis is indeed improved if IHAS can be used as an aid to the human experts.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430613
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  • 52
    Electronic Resource
    Electronic Resource
    Structural stability of chemical process plants (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1511-1518 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The problem of analyzing the stability of chemical process plants is considered. The idea of exchange plants has been extended with more general binary transfer terms and binary equilibrium, resulting in the idea of binary exchange-equilibrium plants. Their structural stability is analyzed using results on conservation matrices. It was found that binary exchange-equilibrium plants with no azeotropes are stable irrespective of the connections of their operating units. The general results are illustrated in examples of practical importance: heat-exchanger networks and binary distillation columns with constant molar flows.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430614
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  • 53
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    Electronic Resource
    Electrochemically modulated complexation process for ethylene/ethane separation (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1709-1716 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: An electrochemically modulated complexation (EMC) process was designed to selectively extract and concentrate ethylene from a feed-phase mixture with ethane. Unlike previous EMC processes, where the separation was based on equilibrium solubility differences, this separation was based on differences in the rate of complexing with copper(I) solution between the two gases. The EMC process employed flowthrough electrolysis cells that electrochemically modulate aqueous-phase copper chlorides between high, copper(I), and low, copper(II), affinity states. The liquid phase in the high affinity form contracts a feed gas phase in a hollow-fiber membrane module for selective extraction and contacts the receiving gas phase in the low affinity form for concentration. Experimental results and modeling of the process are reported.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430708
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  • 54
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    Synthesis of crystallization-distillation hybrid separation processes (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1751-1762 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A systematic method to synthesize crystallization-distillation hybrid separation processes is presented. Two classes of hybrids are identified for binary mixtures. The first bypasses azeotropes and tangent pinches, while the second bypasses eutectics. Guidelines for flow-sheet selection are proposed based on an analysis of simple eutectic, constant relative volatility systems. In addition, the hybrids are compared to both extractive and adductive crystallization in order to determine the conditions under which solvent-based crystallization techniques outperform the proposed hybrid configurations. The method is extended to ternary mixture. The use of stream combination and complex distillation columns is also considered.
    Additional Material: 20 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430712
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  • 55
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    Oscillating temperature pulses during CO oxidation on a Pd/Al2O3 ring (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1519-1528 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Back-and-forth-moving temperature fronts separating regions with high and low temperatures (amplitudes up to 100 K) formed on a Pd on alumina ring during the atmospheric oxidation of carbon monoxide. The back-and-forth front movement reflects the intrinsic nonuniformity of the catalytic system and the impact of global coupling. The ignition and extinction fronts usually moved at different velocities, in agreement with theoretical predictions. Complex spatiotemporal patterns were observed due to small-amplitude temperature fronts that moved on the high-temperature region at a much higher velocity than the high-amplitude fronts. The qualitative motion features were affected by changes in the excess oxygen concentration. The nonuniform states existed mainly for feed conditions for which the only uniform state was an extinguished one.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430615
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    Experimental study on wetting of fibers with non-Newtonian liquids (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1579-1588 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Parameters of wetting dry fibers with non-Newtonian liquids are studied experimentally. Rheological tests show that seven of the 13 test liquids adhere to Newtonian behavior with a wide range of viscosities 3 〈 μ 〈 30,000 mPa·s. The other six liquids show shear-thinning behavior with different flow indices. Some of the liquids exhibited viscoelastic behavior. Diameters of the fibers are in the range 0.033 〈 D 〈 0.071 cm. Experimental measurements cover contact angles, interfacial depths and diameters, as well as the critical wetting speed of entraining visible small air bubbles in the liquid volume. Dynamic contact angles are strong functions of the apparent viscosity of the liquid at the particular wetting speed regardless of whether the liquid is Newtonian or non-Newtonian. Higher values of contact angles correspond to wetting of fiber with larger diameter for less viscous liquid are generally higher than those for Newtonian liquids. Depressions created in the surface of different test liquids can be classified into three different scales, corresponding to three scales of liquid viscosities.
    Additional Material: 23 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430621
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  • 57
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    Hurst's analysis to detect minimum fluidization and gas maldistribution in fluidized beds (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1904-1908 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430725
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    Surfactant effects on absorption in the presence of induced interfacial turbulence (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1909-1913 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430726
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  • 59
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    Improving clay-based tailings disposal: Case study on coal tailings (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1894-1903 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The role of swelling clays in hindering the compressional dewatering characteristics of coal-mine tailings is examined. The effects of electrolyte concentration and ion exchange in improving the shear and compressional rheology are compared. Suspensions studies include actual mine tailings (thickener feed and thickener underflow) as well as synthetic clay dispersions made from clay collected from the coal seam. It was shown that the most important parameter in controlling the properties of the tailings suspension is “controlled” dispersion in the presence of a Ca2+ electrolyte concentration in excess of that required to (1) prevent initial swelling and (2) provide full cation exchange of the clay. Under these electrolyte conditions, complete delamination of the clay did not occur, and both the dewatering and handling characteristics of the resultant suspensions improved dramatically.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430724
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    Analytical description of the Lennard-Jones fluid and its application (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2215-2226 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A simplified exponential (SEXP) approximation, combining the exponential approximation and the first-order mean spherical approximation, is proposed to improve the equation of state for the Lennard-Jones (LJ) fluid. The SEXP approximation, which can be implemented in an analytical manner, yields better radial distribution functions of the LJ fluid. Extensive comparisons with two typical perturbation theories show that the SEXP approximation is more appropriate to describe the behaviors of the LJ fluid. The latest 33-parameter modified Benedict-Webb-Rubin equation, also calculated, is inadequate in the region of phase coexistence. The SEXP approximation is applied to the calculation of methane properties with much better results than the Peng-Robinson equation of state for saturated liquid densities and second virial coefficients.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430908
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    Mechanism reduction during computer generation of compact reaction models (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1828-1837 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: One of the challenges in building reaction mechanisms using algorithms for automated model construction is to describe the essential chemistry and enable prediction of experimental data over wide ranges of reaction conditions while maintaining a manageable model size. Two complementary methodologies for building compact reaction mechanisms were developed and combined with existing algorithms based on graph theory and bond-electron matrix operations. Each strategy was developed using pentadecylbenzene pyrolysis as an illustrative example. The first approach used a radical lumping strategy to group radicals according to their reactivity. The mechanism was reduced from 719 to 215 species and successfully predicted the experimentally observed initial reactivity. However, implementation of the radical lumping criteria alone was insufficient to allow for secondary reactions to higher-rank products. Therefore, on-the-fly sensitivity analysis was incorporated to identify the important and necessary species as the mechanism was generated to guide the mechanism building process. The generic algorithms developed can be applied to generate compact reaction mechanisms for a wide array of higher molecular-weight reactants.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430718
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    Polymer trace devolatilization: II. Case study and experimental verification (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1874-1883 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In this work, the bimodal/film model is compared with the cell model based on a case study using polystyrene/styrene devolatilization. It shows improvements over the cell model: (1) it requires a lower initial number of bubbles, which is more physically realistic and (2) it takes into account the observation of a limiting foam volume growth for a specific polymer in devolatilization. A stripper dispersion experiment was designed to investigate the effect of dispersed nitrogen stripper bubbles on the foam dynamics and devolatilization efficiency. The variables examined include polymer viscosity, initial volatile concentration, and the initial number and size of dispersed stripper bubbles. Polymer viscosity was the dominant factor in limiting the maximum foam volume expansion. The number and size of dispersed stripper bubbles show positive and negative effects (which are only secondary) on the maximum foam volume expansion, respectively. The initial volatile concentration has no effect on limiting the maximum foam volume expansion.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430722
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    Masthead (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997) 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430801
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    Crystal unfolding and chain disentanglement during semicrystalline polymer dissolution (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 870-876 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Mathematical models developed describe the unfolding of polymeric crystals in the presence of a solvent followed by their subsequent disentanglement. A thermodynamic model considering the free energy changes during crystal unfolding was proposed to obtain an expression for the unfolding rate. A simplified version of this expression, assuming uniform crystal size, was incorporated into a continuum model to predict the dissolution kinetics of a semicrystalline polymer slab. The model yielded predictions of the crystalline and solvent volume fractions as a function of position within the slab, in addition to changes in the fraction of polymer dissolved as well as the degree of crystallinity of the polymer as a function of time. The degree of crystallinity of the polymer decreased with time and the plot of the fraction of the polymer dissolved as a function of time exhibited Case II behavior. The model predictions agreed will with experimental results obtained during dissolution of semicrystalline poly(vinyl alcohol) in water.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430403
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    Role of coherent structures on reynolds stresses in a 2-D bubble column (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 913-926 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The hydrodynamics of two-dimensional bubble columns operated in various flow regimes are studied using particle image velocimetry. Both averaged velocity profiles and Reynolds stress profiles are obtained and discussed in relation to large-scale structures present in the flow. The normal stresses, dominated by large-scale structures, are an order of magnitude higher than the shear stress. It is found that the contribution from the bubbles to the shear to the normal stresses is negligible. A time series of the flow field is studied, demonstrating that the flow could be split into a low-frequency contribution due to the vortical structures and a high-frequency fluctuating part. The latter gives rise to flat normal stress profiles, and the former is responsible for the original form of the normal stress profiles. The shear stress in the smaller columns investigated can be related to the averaged vertical velocity profile according to a Boussinesq approximation. Data on the eddy viscosity are presented.
    Additional Material: 21 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430407
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    Pore-structure optimization of calcium carbonate for enhanced sulfation (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2323-2335 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A modified CaCO3 sorbent with an open internal pore structure is prepared and its sulfation characteristics are investigated in an entrained flow reactor at high temperatures (900-1,100°C) and short contact times (20-600 ms) using small particle sizes (〈 5 μm). The most distinguishing feature of this modified carbonate (MC) is its 70-75% sulfation conversion within 0.5 s, which is substantially higher than any other sorbents published. The MC is prepared by carbonation-precipitation from a calcium hydroxide suspension by optimizing the operating parameters to generate carbonate particles of the desired pore structural properties. The high initial surface area combined with its open pore structure and pore-size distribution of its calcine contribute to its high reactivity. The calcined MC possesses a significant portion of its pore volume in the 50-200 Å range. This size range represents an optimum pore size for sulfation since it provides a reasonably high surface area and is less susceptible than 〈 50 Å pore sizes, to pore filling, or pore-mouth plugging due to the formation of higher molar volume CaSO4. Investigation with other carbonates reveals that a much higher portion of their calcines' porosity lies in the smaller pores, which leads to premature termination of sulfation. Results show the impact of internal pore structure on initial reactivity and ultimate sorbent conversion.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430917
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    Hydrogen peroxide decomposition in supercritical water (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2343-2352 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This work determines the rate constant of hydrogen peroxide decomposition in supercritical water. Experiments were conducted at pressures ranging from 5.0 to 34.0 MPa and for temperatures up to 450°C. The rate of the homogeneous decomposition reaction is distinguished from the rate of the catalytic decomposition on the reactor surface by conducting experiments at different surface-to-volume ratios. The rate constant of H2O2 decomposition follows the expression k(s-1) = 1013.4 ± 1.2 exp[(- 180 ± 16 kJ/mol)/RT], providing a higher value than that derived from RRKM calculations. Comparison between experiments at supercritical conditions (P = 24.5 and 34.0 MPa) and experiments in high-pressure steam (P = 5.0 and 10.0 MPa) show that the efficiency of the catalytic surface reactions decreases significantly under supercritical conditions. The rate constant just mentioned was incorporated into a methanol oxidation model and the new prediction is compared with the experimental data of Rice et al. (1996), showing a distinct improvement compared to the original prediction.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430919
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    Pore modification using the supercritical solution infiltration method (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2359-2367 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: When a supercritical (SC) solution infiltrates through micropores, its pressure will fall off considerably along the flow direction, and significant solute supersaturation can be obtained inside the pores. Thus the solid solute can deposit onto the pore surface due to nucleation. The supercritical solution infiltration (SCSI) method was applied to modify porous ceramic membranes. A mathematical model was used for the membrane poresize change during the SCSI process. Numerical solution of this model showed that for a membrane with initial pore-size distribution (PSD), its average pore size could be increased or decreased due to dissimilar kinetics of the solute precipitation under different conditions, α-Al2O3 microfiltration membranes were modified by the SCSI method using SC solution of the aluminum isopropoxide/propane system under different conditions. The PSD change was determined for the modified membranes after hydrolysis and sintering. With the reduction in permeability, the average pore size was reduced when the process conditions were more favorable for homogeneous nucleation and increased under the opposite conditions. Experimental results qualitatively coincided with those by the proposed model.
    Additional Material: 15 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690430921
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    Thermal properties of hydrogen fluoride from EOS + association model (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2381-2384 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430925
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    Bubble coalescence dynamics (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2385-2392 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Coalescence of electrolytically-generated, 50- to 600- μm-diameter gas bubbles was observed using an optical technique that employs a linear photodiode array to detect interface movement with a resolution of 10-6s. When two bubbles coalesce, the surface energy that is released causes interface velocities of 2 to 4 m/s; these are followed by large-amplitude damped oblate-prolate oscillations. Within the viscosity range studied, the oscillation period is insensitive to the viscosity and damping is insensitive to surface tension, in agreement with a scaling analysis based on a damped harmonic oscillator. Surface waves are superimposed on the motion. Finite-element solutions of the free-surface, nonlinear Navier-Stokes equations are consistent with the experiments.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431002
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    Estimating radial velocity of fixed beds with low tube-to-particle diameter ratios (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1319-1324 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The Ergun equation based on the effective spherical diameter is universally valid for various shapes of granular packings. It, however, was derived from the assumption of infinite tube-to-particle diameter ratio without considering the wall effect. Although some improvements were made by Mehta and Hawley (1969) to correct this, the application of the Ergun equation is still restricted to cylindrical columns with a packing porosity of less than 0.5. To modify the Ergun equation to noncylindrical flow space with or without a wall, it was substituted into the empty tube pressure drop equation by introducing an effective tube diameter so that the pressure drop can be predicted just from the free flow space and the wetted area involved. This treatment offers the basis for a new method in velocity distribution prediction.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430520
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    Analysis of bacterial swimming speed approaching a solid-liquid interface (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1341-1347 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Previous experimental studies have found that surface interactions significantly affect the transport of motile bacteria through small tubes, along solid surfaces, and through porous media. However, the role that hydrodynamic forces play in the interactions between solid surfaces and motile bacteria remains unclear. In this study, the swimming speeds of populations of Escherichia coli bacteria were measured near (〈 10 μm) and far (〉10 μm) from a flat glass surface at four ranges of orientations to the surface (0°-45°, 45°-90°, 90°-135°, and 135°-180°). Populations of bacteria close to the surface and moving in the orientation range most perpendicular (0-45°) to the surface experienced the greatest change in the swimming speed when compared to the population in the same orientation range located far from the surface. The decrease in swimming speed experienced by this population was on the same order as that predicted by hydrodynamic models of bacterial swimming near surfaces.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430523
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    Lagrangian simulation of turbulent particle dispersion in electrostatic precipitators (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1403-1413 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Industrial design of electrostatic precipitators is based on the transport theory developed by Deutsch (1922), which assumes that transverse turbulent mixing is effective enough to maintain the concentration profile uniform throughout the cross section (i.e., turbulent diffusivity is assumed infinite). To improve understanding of turbulent particle dispersion under the influence of electrostatic forces, a database on particle trajectories was first generated, based on the flow field from a direct numerical simulation of a plate-plate precipitator (Soldati et al., 1993). The effect of various parameters, such as particle size, charge and particle migration velocity, on dispersion and collection efficiency was investigated. Results show that particle concentration profiles are not uniform due to finite values of “turbulent diffusion” coefficient. The simulations indicate that the early stages of particle collection are controlled by particle migration velocity, while final stages are controlled by turbulence diffusion mechanisms.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430604
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    Gas-holdup measurements in bubble columns using computed tomography (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1414-1425 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A computed tomographic scanner was developed for imaging gas-holdup distributions in two-phase flow systems such as bubble columns and fluidized beds. The scanner has been used to study the effects of various operating parameters (such as column diameter, superficial gas velocity, and distributor type) on the gas holdup and its distribution in an air-water bubble column. The experimental investigation shows that the column dimensions have no significant effect on the void fraction when the column diameter is greater than 0.15 m. Differences in the holdup distribution due to the kind of distributor used are significant only at low gas flow rates. Surface tension of the liquid has a profound influence on the gas holdup and its distribution.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430605
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  • 75
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    Coupling of thermal cracking with noncatalytic oxidative conversion of Ethane to Ethylene (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1545-1550 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Homogeneous thermal cracking of ethane, which is an endothermic and hence energy-intensive process, was carried out in the presence of limited O2 under different process conditions (at 600°-850°C; O2/ethane ratio of 0-0.2; H2O/ethane ratio of 0-3.3; and space velocity of 2,000-11,000 h-1). The influence of a sulfur additive in the feed and reactor material on the process performance was also investigated. Noncatalytic oxycarcking of ethane in the presence of limited O2, greatly enhances not only the total conversion of ethane but also the conversion of ethane by purely thermal cracking. This process also occurs at a much lower contact time than that required to achieve the same conversion for the thermal cracking process. Also, both the exothermic oxidative conversion and the endothermic thermal cracking of ethane occur simultaneously, which makes this process very energy-efficeint, with a drastic reduction in external energy requirement and coke formation. By manipulating the process conditions, particularly the temperature and O2/C2H6 ratio, the overall process can be made almost thermoneutral, mildly exothermic, or mildly endothermic.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430617
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    In-situ CIR-FTIR study of the diffusion of supercritical hydrocarbons in zeolite L (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1717-1726 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Cylindrical internal reflectance infrared spectroscopy (CIR-FTIR) was used for the determination of the transport properties of hydrocarbons in zeolite L at high temperatures and pressures. This was the first time that the intracrystalline diffusivity of hydrocarbons in microporous media could be determined under supercritical conditions by using a dynamic technique. The study investigated the self-diffusion of n-heptane, the counterdiffusion of n-hexane and 1-hexene, and the codiffusion of n-heptane and pyxlene in zeolite L under subcritical and supercritical conditions. The diffusion time constants obtained for the single and binary systems showed that the diffusion within the pore was reduced significantly under supercritical conditions (i.e., liquidlike behavior) as the hydrocarbon density within the pore was increased.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430709
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    Polymerization reactor control using autoregressive-plus Volterra-based MPC (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1763-1784 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A nonlinear model-predictive control scheme based on the autoregressive-plus Volterra model is proposed. A “plant-friendly,” yet persistently exciting, input sequence is designed for model identification. A second feature of this work is that the control action is determined by solving a less computationally burdensome nonlinear programming problem than the optimization problems associated with Newton-type controllers and polynomial ARMA model nonlinear MPC. A third contribution is that semiglobal closed-loop stability conditions are derived and are shown to be less conservative than those previously published. The control scheme is shown to outperform a feedback strategy using proportional integral control and a linear model-predictive control design for the control of two polymerization reactor case studies. The complex features of the latter case study [multivarible (3 × 3), recycle loop, high-order (24) dynamics] motivate the applicability of this approach for industrial problems.
    Additional Material: 20 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690430713
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    Characterization and permeation properties of ZSM-5 tubular membranes (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1797-1812 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: ZSM-5 zeolite membranes with reproducible properties were prepared by in-situ synthesis on porous α- and γ-alumina tubular supports and characterized by XRD, SEM and electron microprobe analysis. Single-gas permeances for H2, CH4, N2, CO2, n-butane, and i-butane increase over some temperature range, but some gases exhibit maxima or minima. The highest ideal selectivities at room temperature are 299 for N2/SF6, 392 for H2/n-butane, and 2,820 for H2/i-butane. These membranes can separate n-butane/i-butane, H2/n-butane and H2/i-butane mixtures. All n-butane/i-butane separation selectivities have maxima as a function of temperature and are higher than ideal selectivities because n-butane inhibits i-butane permeation. Thus, separation is not by size selectivity, but is due to pore blocking. Temperature depenencies of single-gas permeances and separation selectivities depend strongly on the location of zeolite crystals and the location is determined by preparation procedure. Ideal selectivities also depend strongly on the preparation procedure. When the zeolite forms a continuous layer on the inside surface of the support tubes, pure i-butane permeates faster than pure n-butane so that the single-gas permeances are not determined just by molecular size. The i-butane permeance also increases much more with temperature than the n-butane permeance. The permeation behavior may be the result of permeation through nonzeolitic pores in parallel with zeolite pores. When zeolite crystals are dispersed throughout the pores of α-alumina supports, permeances are lower and gas permeation and separation properties are quite different. Ideal selectivities are lower, pure n-butane permeates faster than i-butane, and the permeances increase much less with temperature. Separation selectivities are lower but can be maintained to higher temperatures.
    Additional Material: 19 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690430715
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    Thermochemistry of aqueous silicate solution precursors to ceramics (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2773-2784 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A quantitative understanding of the thermochemistry of silicate solution systems is necessary for the design, optimization and control of sol-gel, colloid and zeolite preparations. This review is intended to be a compendium of ready information for the growing number of chemical engineers active in solution-based materials synthesis. Experimental measurements of silica solubility, silicate speciation and silanol deprotonation in aqueous solutions are summarized and critiqued. The thermochemical properties of monomeric and dimeric silicate anions are also assessed. The trends that are then evident are compared with expectations from simplistic gas-phase molecular orbital calculations to illustrate the importance of solvation. Finally, the equilibrium behavior of simple silicate oligomers is rationalized, and the future direction to quantitative modeling of the behavior of more complex oligomers is suggested.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690431324
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    Inorganic and organically modified rare-earth-doped silica gels (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2785-2792 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The fluorescence properties of inorganic and organically-modified rare-earth-doped sol-gel silica are presented. Eu3+-doped ormosils were prepared from Si(OCH3)4 and CH3Si(OCH3)3, (CH3)2Si(OCH3)2, (CH3)2Si(OC2H5)2, or (n-C3H7)Si(OCH3)3 in various proportions. Er3+-doped ormosils were prepared using Si(OC2H5)4 and CH3Si(OC2H5)3, (CH3)2Si(OC2H5)2 or C2H5Si(OC2H5)3. Gels derived from Si(OCH3)4 were also doped with the fluorinated Eu3+ precursors Eu(fod)3, (CF3SO3)3Eu, and (CF3CO2)3Eu·3H2O. The effect of metal ion codopants, which are known to inhibit clustering of Eu3+ in sol-gel silica, on Er3+ fluorescence is also considered. Fluorescence line-narrowing studies of Eu3+-doped samples indicated that significant Eu3 clustering occurs in both the ormosils and fluorinated precursor compositions. Lifetime measurements of the Eu3+-and Er3+ -doped ormosils showed longer lifetimes at low heat treatment temperatures relative to purely inorganic sol-gel silica, but no significant difference remained in fully densified samples. The longest lifetimes were observed for samples doped with the fluorinated precursors, indicating that the fluorinated ligands are effective at reducing the water content in densified gels.
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    URL: http://dx.doi.org/10.1002/aic.690431325
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    Nanoparticle synthesis of titanium silicalite for fiber, film, and monolith formation (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2802-2808 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Zeolite fiber, film, and monolith were prepared by using nanosize titanium silicalite (TS-1) crystals. Films and fibers of TS-1 zeolite were optically transparent, which might be important for advanced optozeolitic materials. A permeation result of gases on monolith indicates that the gas permeation is governed by the Knudsen mechanism. All types of TS-1 zeolites manufactured in this work are observed to be MFI structure with an orthorhombic symmetry. These results suggest that nanosize zeolites have potential to allow morphological design with applications for advanced functional materials.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690431327
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    Masthead (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997) 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431201
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    Coatable splice process in film coating: A fluid mechanical stability problem (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 3133-3146 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In slide coating of photographic films, liquid layers flow down an inclined plane, across a small gap under a pressure differential (vacuum), and onto a fast-moving substrate. Process interruptions to allow splices of adjoining rolls of substrate to pass through the coater result in significant waste. Coating over splices fails due to air entrainment and/or two free-surface flow instabilities during the necessary gap widening: (1) standing waves (ribbing) or rupture of the liquid bridge when vacuum is kept high or (2) lateral contraction when vacuum is lowered. The problem of coating over splices is solved here by reducing it to a fluid-mechanical stability problem. First, air entrainment was eliminated by serrating the splice trailing edge and lateral contraction by prewetting the substrate with liquid streams. Avoiding rupture of the liquid bridge then reduces the problem to finding the vacuum at which the bridge becomes unstable to small disturbances. This “critical” vacuum is found by finite-element stability analysis of the quasi-steady 2-D free-surface flow to small 2-D and 3-D disturbances, direct tracking of critical points, and verification by solving the transient 2-D skip-out process. Three modes of failure are predicted if the vacuum is not sufficiently reduced with gap widening. Implementation of a computed vacuum strategy in a production line gave sufficient latitude for coating over imprecise splices.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431203
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    Masthead (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997) 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431001
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  • 85
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    Turbulence structure and scalar transfer in stratified free-surface flows (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2393-2404 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Direct numerical simulations were used to investigate turbulence structure and scalar transfer across a shear-free, nonwavy gas-liquid interface (free surface) in stably stratified turbulent flows. These simulations solve the Navier-Stokes and thermal-energy conservation equations, using a finite difference approximation. The relation between the turbulence structure in the stably stratified turbulent boundary layer and organized motion near the free surface are discussed. In addition, scalar transfer across a free surface is investigated by solving a passive scalcr conservation equation after both velocity and temperature fields are fully developed. The effects of stable stratification on the scalar transfer process in a region very close to the free surface are also discussed.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431003
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  • 86
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    Measurement of velocity profiles in reverse-screw elements of a twin-screw extruder (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2424-2431 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A laser Doppler anemometer was used to measure velocity components for the flow of a Newtonian fluid in a reversing section of a pilot-scale corotating twin-screw extruder. Measurements were made at a fixed axial position in the intermeshing (nip) region and the translational region (áway from the nip). Tangential and axial velocity profiles reached a maximum in the middle of the screw channel, indicating pressure flow. Leakage flow through the gaps between screw flights and backflow toward the hopper were observed only in the nip region. No reversal of flow was detected in the translational region. Measured velocity profiles showed substantially higher shear rates in the reversing section of the screw as compared to those in the forward-conveying section.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431006
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  • 87
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    Polyelectrolyte precipitate formation during miscible displacement in porous media (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2415-2423 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The miscible displacement of aqueous lignin solutions (model black liquor) by water from beds formed from glass beads was studied as a function of the presence of cationic polymer in the wash water, bed structure, lignin concentration, and superficial flow rate. The displacement behaviors in homogeneous beds formed from fine beads (121 μm) were compared with results of experiments using a channel bed consisting of a bed formed from fine beads surrounding a channel of coarse beads (638 μm) running the length of the bed in the flow direction. Washing efficiencies, defined as the fraction of lignin removed when one pore volume of eluate was collected, were 84-93% for homogeneous beds washed with water compared with 31-33% for the channel bed; the range in efficiencies reflects the influence of other variables. The presence of cationic polymer in the wash water enhanced the washing efficiency by 1.7 to 2 times with a corresponding 20 to 35% decrease in the permeability of the central channel in the channel bed. The improved washing with polymer was due to selective plugging of the central channel with precipitate formed from complex formation between anionic lignin in the black liquor and the cationic polymer. Breakthrough curves obtained from 12 microconductivity probes located throughout the bed showed that mixing of lignin in the black liquor and the cationic polymer. Breakthrough curves obtained from 12 microconductivity probes located throughout the bed showed that mixing of lignin solution (high conductivity) with wash water (low conductivity) in the displacement front, as expressed by a mixing length, was a maximum in the coarse bead channel and was decreased when the wash water contained cationic polymer.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431005
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  • 88
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    Analysis of adsorption selectivity in a one-dimensional model system (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2471-2478 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The adsorption selectivity, Si, j = (Xi/yi)/(xj/yj), is examined in a 1-D model of a mixture of hard rods adsorbing on a linear substrate. The adsorbed components are characterized by their length, li, and equilibrium constant, ki. We derive an expression for the bulk-phase pressure Po, for which there is no separation of components i and j, S,i, j = 1, in terms of these parameters. The selectivity of the smaller component always increases with the bulk pressure, which results in a selectivity reversal if, as is usually the case, the larger component is more strongly adsorbed at low surface coverages. In a binary mixture, when P 〈 Po, the selectivity of the smaller component decreases with increasing bulk-phase mole fraction, y1, while for P 〉 Po, the reverse is true. The effect of varying the molecular parameters on the selectivity is also studied.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431010
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  • 89
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    Isotope exchange technique for measurement of gas adsorption equilibria and kinetics (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2456-2470 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The isotope exchange technique (IET) can be used to simultaneously measure multicomponent gas adsorption equilibria and self-diffusivities of the components in a single isothermal experiment without disturbing the overall adsorbed phase. An experimental protocol for the IET and corresponding data analysis procedures is described. Isotherms and self-diffusivities for adsorption of N2 as a pure gas were measured on commercial samples of a carbon molecular sieve and a 4-Å zeolite using IET, as well as those of O2 and N2 from their binary mixtures. The carbon molecular sieve did not exhibit thermo-dynamic selectivity for air separation, but had a kinetic selectivity of O2 over N2 Mass-transfer resistances for self-diffusion of N2 and O2 on the carbon molecular sieve were controlled by pore mouth restrictions in the carbon, but those for adsorption of N2 into the 4-Å zeolite by Fickian diffusion inside the adsorbent. A linear driving force model described the uptakes of N2 and O2 in the carbon molecular sieve. The Fickian diffusion model described the N2 uptake in the 4-Å zeolite. Mass-transfer coefficients for both O2 and N2 on the carbon molecular sieve increased linearly with increasing gas-phase partial pressure of these gases, and the pressure of O2 did not affect mass-transfer coefficients for N2. The self-diffusivity of N2 in the 4-Å zeolite decreased with increasing adsorbate loading.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431009
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  • 90
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    Standing wave analysis of SMB chromatography: Linear systems (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2488-2508 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The concept of standing concentration waves is introduced to derive design equations for continuous moving bed (CMB) processes. For linear isotherm systems, simple equations are derived from the analysis to link product purity and recovery to zone lengths, bed movement velocity, flow rates, column capacity factors, and mass-transfer coefficients. Once product purity, recovery and feed flow rate are specified for a given system, the zone flow rates and bed movement velocity that provide the highest throughput and the lowest solvent consumption can be determined from the solutions. In a given system, there is a trade-off between product purity and throughput. If bed volume and product purities are fixed, the longer the zone lengths, the higher the throughput. Simulations based on a linear driving force model that considers axial dispersion and lumped film and intraparticle diffusion are used to compare the column profiles and effluent histories of CMB and simulated moving bed (SMB). A numerical algorithm is introduced to allow simulation of both CMB and SMB operations using the same program. The comparison shows that the design equations derived for CMB systems are applicable to SMB systems. Finally, the standing wave solutions are used to analyze an experimental SMB system from the literature (Ching et al., 1991). Simulations agree closely with the data and the predictions of the theoretical analysis.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431012
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  • 91
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    Molecular dynamics study of epitaxial growth and cluster formation on MgO(001) (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2765-2772 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A new molecular dynamics (MD) code was developed to simulate the continuous deposition process of various molecules on substrates. In this methodology, various molecules can be deposited over substrate surfaces one by one in regular time intervals with definite velocity. It enables us to simulate homo- and hetero-epitaxial growth process as well as cluster formation process on various substrates. This new MD code has been already applied to study the homoepitaxial growth and Au cluster formation processes on MgO(00l). This article compares such phenomena as growth mode, temperature effect, and influence of surface defects in the homoepitaxial growth and Au cluster formation processes on the MgO(001), based on previous results. The continuous deposition process of MgO molecules was simulated. A 2-D smooth MgO layer without any defects was formed at 1,000 K, which was not realized at 300 K. High temperature is favorable for the complete layer-by-layer homoepitaxial growth. The deposition process of Au atoms on the Mg(001) differed significantly from that of MgO molecules. A 3-D hemispherical Au cluster was constructed on the MgO(001) and low temperature was found to be desired for the fabrication of highly active supported Au catalysts. The origin of the different growth mode and the different temperature effect in the homo-epitaxial growth and Au cluster formation on the MgO(001) was clarified.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431323
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  • 92
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    Intrazeolite nanocomposite catalysts: Co-Mo Sulfides for Hydrodesulfurization (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2809-2819 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: It was, for the first time, demonstrated by means of FTIR, EXAFS, XPS, and XRF techniques that thermally stable Co-Mo binary sulfide clusters were synthesized in NaY zeolite cavities using Co and Mo carbonyls as precursors. The hydrodesulfurization (HDS) and hydrogenation activities of the intrazeolite nanocomposite sulfide clusters were examined as a function of composition. It was found that the highest HDS activity was attained at Co/Mo ≃ 1 (2 Mo/super cage or 12 wt. % Mo) and that the Co sites of the clusters were responsible for the reactions. The composition of the catalytically active intrazeolite Co-Mo sulfide clusters was implied to be Co2Mo2S6. The present intrazeolite nanostructure approach strongly suggested that the Co-Mo binary sulfide formation played a prominent role in the catalytic synergy generation. Metal carbonyl techniques were used in the preparation of intrazeolite Fe-Mo binary sulfides.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431328
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  • 93
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    Improved NLO properties through a liquid crystal phase poling (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2827-2831 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Cross-linkable organic NLO chromophore called DRS was chemically incorporated into silica matrices using the sol-gel process. A number of electrically poled DRS/silica matrix systems were studied to elucidate the relaxation of the oriented organic chromophore by following the decay of UV absorption as a function of time and temperatures. The value of the second harmonic coefficient d33 was 47 pm/V for the DRS/silica matrix films (0.4 μm thickness). From the dramatic decrease in the UV absorption after poling at 80°C, it is speculated that the DRS may act as a liquid crystalline mesogenic group and is effectively oriented in poling at the phase (nematic) transition temperature (80°C). This argument was substantiated by investigating the phase behavior of DRS itself using both DSC and a polarized optical microscope. The DRS/silica system contained the ideal matrices to retain the oriented chromophore because of optical clarity, thermal stability and effective poling at the nematic liquid crystalline phase.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431330
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  • 94
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    Characterization of sputtered BZT thin films for MCM: Multichip module (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2844-2848 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Ba(Zr, Ti)O3 [BZT] thin films were prepared for potential use as a decoupling capacitor for a multichip module (MCM). The crystal structure of BZT thin films on Pt(100)/MgO(100) and MgO(100) deposited from Ba(Zr0.2Ti0.8)O3 powder targets has a perovskite structure and is strongly (100) oriented. The crystal structure of BZT thin films on Pt(111) coated substrates differ from that of Pt(100)/MgO(100) and MgO(100) substrates. The degree of preferred (100) orientation on Pt(111)/SiO2/Si increased with increasing deposition temperature. We obtained a maximum dielectric constant of 150 at 600°C deposition. The loss tangent, leakage current and temperature dependence of capacitance of these BZT thin films were very small.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431333
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  • 95
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    Development of fine-scale piezoelectric composites for transducers (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2849-2856 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Piezoelectric ceramic/polymer composites, also known as piezocomposites, have been developed over the past two decades for electromechanical transducers to be used in both military and civilian applications. Recently, the thrust in these transducers is toward high operating frequencies, requiring fine-scale (〈200-μm ceramic-phase dimension) piezocomposites. Methods for processing these fine-scale piezocomposites are discussed. Current capabilities, as well as strengths and weaknesses of each method, are compared. The fundamentals of medical imaging and the importance of spatial scale in composite performance are reviewed. Several processing methods demonstrated composites with fine-scale ceramic phases (〈50 μm), and others have shown the potential to form composites with a ceramic scale of under 20 μm.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431334
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  • 96
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    La-Ni-oxide films, fibers and powders by La(MOE)3-Ni(acac)2 precursors (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2874-2877 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The preparation of LaNiO3, La4Ni3O10, La3Ni2O7-δ and La2NiO4 via La-methoxy-ethanolato-Ni(acac)2 precursor was investigated. From these precursors films, fibers and powders were prepared and heat treated to form LaNiO3 at temperatures as low as 750°C with a heating time of 4 h. The formation of La4Ni3O10 and La2NiO4 was complete at 1,000°C, for 4 h, while monophasic La3Ni2O7 required heating to 1,150°C, for 1 h. Pathways yielding various phases were also discussed briefly. The techniques used in this study are TGA, mass-spectroscopy, SEM-EDS, TEM-EDS, powder-XRD, and FT-IR spectroscopy.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431338
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  • 97
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    Catalytic and gas-solid reactions involving HCN over limestone (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 3070-3084 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In coal-fired combustion systems solid calcium species may be present as ash components or limestone added to the combustion chamber. In this study heterogeneous reactions involving HCN over seven different limestones were investigated in a laboratory fixed-bed quartz reactor at 873-1,173 K. Calcined limestone is an effective catalyst for oxidation of HCN. Under conditions with complete conversion of HCN at O2 concentrations above about 5,000 ppmv the selectivity for formation of NO and N2O is 50-70% and below 5%, respectively. Nitric oxide can be reduced by HCN to N2 in the absence of O2 and to N2 and N2O in the presence of O2. At low O2 concentrations or low temperatures, HCN may react with CaO, forming calcium cyanamide, CaCN2. The selectivities for formation of NO and N2O from oxidation of CaCN2 is 20-25% for both species. The catalytic activity of limestone for oxidation of HCN decreases with increasing degree of sulfation. Simultaneously the selectivity for formation of NO decreases while tht for N2O increases. The catalytic activity of sulfated limestone in-creases with decreasing SO2 concentration, indicating a competition between SO2 and HCN for sites on the surface. The results indicate that heterogeneous oxidation of HCN is important in calciners and fluidized-bed combustors with limestone addition or when burning coals with an ash with a high catalytic activity.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431118
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    Plantwide control design procedure (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 3161-3174 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Plantwide control involves the systems and strategies required to control an entire chemical plant consisting of many interconnected unit operations. A general heuristic design procedure is presented that generates an effective plantwide control structure for an entire complex process flowsheet and not simply individual units. The nine steps of the proposed procedure center around the fundamental principles of plantwide control: energy management; production rate; product quality; operational, environmental and safety constraints; liquid-level and gas-pressure inventories; makeup of reactants; component balances; and economic or process optimization. Application of the procedure is illustrated with three industrial examples: the vinyl acetate monomer process, the Eastman plantwide-control process, and the HDA process.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431205
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  • 99
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    Global preordering for Newton equations using model hierarchy (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 3193-3204 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In solving large simulation problems using Newton's method, a large sparse linear system Ax = b has to be solved. The cost of solving its problems can dominate the overall solution cost of the problem. Current approaches of reducing these costs are reviewed, and then a new algorithm for preordering the sparse matrix A is described that is based on the hierarchical structure provided by an object-oriented description of many recent modeling systems such as ASCEND, gPROMS, DIVA, and Omola. Particularly, rapid preorderings are obtained to support interactive manipulation of models and efficient solutions in automatic process synthesis algorithms, two applications where the preordering cost will be spread over only a few factorizations. With a factorization routine that permits a-priori reorderings (LU1SOL), this algorithm produces order of magnitude reductions in analysis and factoring times as well as in fill and operation count over our previous experience. The time to factor the 50,000 Newton equations for a highly recycled ethylene plant model is of the order of a few seconds on a conventional workstation. Abstracting and applying the fundamental concepts of this algorithm made it possible to improve the performance of the ma28 code significantly. This approach makes solution speeds competitive with and generally more consistent than codes considered the state-of-the-art (ma48 and umfpack 1.0).
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431207
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  • 100
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    Morphological evolution of nanoparticles in diffusion flames: Measurements and modeling (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2641-2649 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The morphological evolution of flame-generated “primary” spherules and inorganic aggregates was studied at low particle volume fractions [O(10-1 ppm)] in a welldefined/characterized laminar nonpremixed combustion environment which produces particle heating rates of 104 K/s. Pure Al2O3 particles synthesized in an Al(CH3)3 (TMA-) seeded atmospheric pressure laminar counterflow diffusion flame “fueled” with CH4/O2/N2 were used as the model material/combustion system. Experimental techniques included spatially resolved laser light scattering (LLS) and thermophoretic sampling/transmission electron microscopy. Local aggregate morphology was characterized in terms of spherule (“grain”) size, aggregate size, aggregate shape and fractal structure. Effects of flame temperature and TMA concentrations on particle inception location, sizes and morphology studied systematically were interpreted based on parallel theoretical studies. LLS signals and TEM images show particle/aggregate size and morphology evolution as a result of two competing rate processes. Mean spherule diameters prior to high-temperature coalescence are explained in terms of the strong size dependence of nanoparticle restructuring kinetics due to surface melting, even at 500 K. Mean fractal aggregate sizes reached only 15-27 spherules near a local temperature of only 1,250 K. Final particulate products were isolated spherical particles resulting from complete “collapse” of the aggregates in an interval of only 24 ms immediately upstream of the maximum gas temperature (2,280 K). Experimental results are compatible with the characteristic times governing each participating “unit” rate process. Some of these methods can be applied in controlling the larger-scale synthesis of valuable nanopowders and guide rational extensions into the domain of turbulent nonpremixed combustors generating ultrafine particles of tailored composition and morphology at high mass loadings.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431307
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