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  • 1985-1989  (1,810)
  • 1965-1969  (1,765)
  • Computational Chemistry and Molecular Modeling  (1,884)
  • Industrial Chemistry  (1,691)
  • Nuclear reactions
Source
Material
Years
Year
Keywords
  • 101
    Electronic Resource
    Electronic Resource
    Improved intermolecular SCF theory and the BSSE problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 225-240 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical and numerical studies are performed concerning the exclusion of the basis set superposition error (BSSE) from the SCF calculations of intermolecular interactions. Based on these studies a new procedure is proposed, which consists of the following steps: (1) determine the orbitals by the SCF scheme based on the recent “chemical Hamiltonian approach” (CHA-SCF method), i.e., excluding the delocalization effects caused by BSSE, and then (2) calculate the usual energy expectation value. (This gives results superior to those obtained by the previous nonsymmetric CHA energy formula.) The actual numerical calculations performed for different simple systems (He2, water dimer) by using various basis sets indicate that the CHA/CE (CHA with “conventional energy” formula) potential curves are well-balanced and are close to those obtained by the Boys-Bernardi (BB) method and usually (but not necessarily) go slightly beyond the latter. So our method gives results better than (or close to) those given by the BB method by performing only a single ∼N4 calculation at each geometrical arrangement of the system.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360307
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  • 102
    Electronic Resource
    Electronic Resource
    Pseudopotential investigation of some alkali metal molecules (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 277-285 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effect of electron correlation on the results of pseudopotential calculations was examined using a simple analytical semiempirical pseudopotential and a correlated floating-type one-center wave function. Investigations were performed for the XH alkali metal hydride molecules (X = Na, K, Rb, Cs). The inclusion of the electron correlation in the ground state proved important for the calculation of the dissociation and ionization energies, but it is less significant for the determination of the equilibrium nuclear distances. The ground state potential energy curves are also determined.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360311
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  • 103
    Electronic Resource
    Electronic Resource
    A theoretical study of protonation of triatomic silicon-carbon compounds (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 241-253 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio molecular orbital methods are employed to study the low-lying states of C3H+, SiC2H+, Si2CH+, and Si3H+. Special attention is paid to a comparative study between C3H+ and Si3H+. In both cases a 3B2 state is found to lie the lowest at the HF level, although inclusion of correlation effects favor a linear structure (1Σ+ state) for C3H+, which lies 25 kcal/mol below the 3B2 state at the MP4 level, and a bent structure (1A′ state) for Si3H+, which lies just 2 kcal/mol below the 3B2 state. The proton affinities of C3, SiC2, Si2C, and Si3 are estimated at different levels of theory. Both protonation at carbon and silicon atoms are considered for SiC2 and Si2C. It is found that C3 comparatively has a low proton affinity. On the other hand, Si3 has a relatively high proton affinity compared with the protonation at silicon atom for both SiC2 and Si2C. These results are discussed on the basis of electronic structure arguments.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360308
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  • 104
    Electronic Resource
    Electronic Resource
    An empirical potential for interactions of large molecules: Application to binding of dipeptides to DNA (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 287-298 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An empirical potential is introduced that is suitable for calculation of the interaction enegies of biomolecules with thousands of atoms. The potential consists of electrostatic, repulsion, and dispersion energy terms. The approach used for parametrization of the potential is entirely different from that used with other existing potentials. Namely, all the terms were parametrized independently to retain their physical significance. The sum of the electrostatic and repulsion terms mimic the SCF interaction energy calculated using Huzinaga's minimal basis set MINI-1. The dispersion energy is very important and is usually predominant for the interactions of large (polar) molecules in the gas phase as well as in the liquid phase.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360312
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  • 105
    Electronic Resource
    Electronic Resource
    Improved treatment for matrix elements of spin-dependent operators (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 201-211 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper a general method for the evaluation of the matrix elements of spin-dependent operators is proposed to improve the treatment primitively suggesteed by Cooper and Musher. This approach is largely based on the recent results which the present authors have achieved in the representation theory for the inner- and outer-product reduction of the symmetric group. It is shown that the so-called outer-product coupling coefficients (OPCC) can be used to generalize the method for constructing the irreducible tensor operators of group Sn. Together with the use of inner-product coupling coefficients (IPCC), an expression for the matrix elements of spin-dependent operators is presented as the product of a Racah coefficient for Sn and a reduced matrix element which can be expressed in terms of IPCC, OPCC, and the related integrals. The treatment for one- and two-electron spin-dependent operators is discussed in detail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360305
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  • 106
    Electronic Resource
    Electronic Resource
    The hyperfine coupling constants of 19F-2: An ab initio MRD-CI basis set study (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 255-263 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The isotropic (aiso) and dipolar (Adip) hyperfine coupling constants of 19F2- were obtained from MRD-CI wave functions using a variety of basis sets. In series I, increasing numbers of d functions were added to a 5s4p contracted Huzinaga/Dunning basis. In series II, the 5s3p basis set was uncontracted in several steps until 9s5p was reached, to which were added from one to three d-polarization functions. CI parameters (selection thresholds and the number of reference configurations) were also varied. A study of the R dependence of aiso and Adip was performed. The best values obtained at Re are 260 G for aiso and 308 G for Adip, compared with experimental values of about 280 G for aiso and 320 G for Adip.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360309
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  • 107
    Electronic Resource
    Electronic Resource
    Theoretical study of carbonic anhydrase-catalyzed hydration of co2: A brief review (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 299-312 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quantum mechanical calculations have been used to study the reaction mechanism of human carbonic anhydrase-catalyzed hydration of CO2. This reaction is responsible for fast metabolism of CO2 in the human body. For each of the reaction steps, possible catalytic effects of active site residues are examined. The pertinent results are as follows. (1) For CO2 binding, the experimentally observed 2.5 cm-1 frequency shift of the asymmetic stretching frequency between measurements taken in the aqueous solution and in the enzyme is reproduced in our theoretical calculations. Our results suggest that CO2 binds to the zinc ion within the hydrophobic pocket. (2) No energy barrier is found for the nucleophilic attack from Zn2+-bound OH- to C of CO2 to form Zn2+-bound HCO3-. (3) For the internal proton transfer within zinc-bound HCO3-, the barrier of 35.6 kcal/mol for the direct internal proton transfer is reduced to 3.5 and 1.4 kcal/mol, respectively, when one or two water molecules are included for proton relay. (4) Displacement of Zn2+-bound HCO3- by H2O is facilitated by the presence of the negatively charged Glu 106-Thr 199 chain and by the association and the subsequent ionization of a fifth water ligand. (5) For the intramolecular proton transfer between Zn2+-bound H2O and His 64, the Zn2+ ion lowers the pKa of Zn2+-bound water and repels the proton. His 64, or a similar proton receptor with a larger proton affinity than H2O, functions as proton receiver; and the active site water molecules visualized by x-ray crystallography are important for the proton relay function. In summary, it is demonstrated that in order to achieve effective catalysis, a sequence of precisely coordinated catalytic events among all participating catalytic elements in the enzyme's active site is essential.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360313
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  • 108
    Electronic Resource
    Electronic Resource
    Shell model calculations: An efficient new algorithm (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 325-339 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We describe an efficient new algorithm which extends the range of feasible shell model calculations. This algorithm is applicable to single shell and multiple shell configurations, where two or more quantum numbers (e.g., L and S) are required to label the states within each shell. The algorithm proceeds by factoring the shell model Hilbert space into a product of subspaces, one for each angular momentum. N-particle wave functions are built up recursively from N - 1 particle wave functions. Three kinds of N - 1- to N-particle coefficients are required to carry out the construction of N-particle electron (or fermion) states from N - 1 particle states. These are (1) coefficients of fractional parentage (CFPs) within a single shell, (2) outerproduct isoscalar factors (OISFs) within a single angular momentum subspace, and (3) innerproduct isoscalar factors (IISFs) which describe how multishell states within the complementary angular momentum subspaces are combined to form totally antisymmetric wave functions. All three types of N - 1- to N-particle coefficients are generated recursively using a single powerful and efficient matrix diagonalization algorithm. Matrix elements of single particle creation and annihilation operators are expressed in terms of single particle CFPs, OISFs, and IISFs. We also describe an efficient algorithm for computing matrix elements of products of creation and anihilation operators by inserting and summing over complete sets of intermediate states. This is the Feynman-like sum over path overlaps procedure. Timing benchmarks are presented comparing the new Drexel University shell model (DUSM) code with a state of the art shell model code.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360316
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  • 109
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 791-791 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360610
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  • 110
    Electronic Resource
    Electronic Resource
    Graphical techniques in the configuration interaction approach based on pure slater determinants (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 503-524 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A graphical approach to the configuration interaction in the basis of pure Slater determinants is presented. The formulation based on the spin-separated two-slope graph (SSTSG), enabling the selection of determinants with the fixed Ms value, has a direct relation to the well-known concept of the group-function product. The commonly used excitation criterion and the spatial (Abelian) symmetry properties are analyzed in terms of the graph's internal structure. The Slater formulae for the Hamiltonian matrix elements between determinants, in the particle-hole formalism and in the spin-separated form, are related to different classes of loops within graphs. Some aspects of implementation within both the matrix-element-driven (ME) and integral driven (ID, direct) CI algorithms are discussed. The presented formulation, of a general complete active space (CAS) CI type, is a basis of the Graphical Determinantal Configuration Interaction (GDCI) computer program.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360406
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  • 111
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 535-535 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360409
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  • 112
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360501
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  • 113
    Electronic Resource
    Electronic Resource
    Fractal displays of genomic DNA. I. Eco RI fractal lattice of buffalo rat (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 575-586 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A complex multidimensional DNA structure is obtained when treating the elements of the Eco RI restriction set of buffalo rat as a cascade of self-similar units. Fifteen of the 16 (about 94%) Eco RI repeat families, ranging in length from 2300 to 83 nucleotides and in frequency from 500 to 〉 106 units, are sorted into a three-tiered well-ordered fractal/Fibonacci lattice. On the first level, 11 fractal dimensions are defined as unique collinear collections of repeat DNA families in a “graph-invariant” plot of log(fragment length):log(frequency). On the second level, the individual dimensional arrays are clustered as groups, each sharing, at last, one common vertex. On the third level, the entire display is scaled along a stepwise log to the base 6 expansion. This study represents the first successful attempt to unify an “entire” set of repeat DNAs into a single motif, in effect confirming the contention that select repeat DNAs provide a framework for the discrete packaging and unpackaging of genomic information.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360505
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  • 114
    Electronic Resource
    Electronic Resource
    Variational calculations of vibrational and vibration-rotational properties of ozone (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 765-771 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Vibrational and vibration-rotational energy levels of ozone and its isotopic substitutes have been calculated variationally by the ladder operator method. Thirty vibrational band origins and rotational energies of vibrational ground states for these molecules have been given. The good agreement between the calculated results and the observed values shows that the calculation method is a promising one for variational studies of vibrational and vibration-rotational properties of nonlinear polyatomic molecules.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360608
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  • 115
    Electronic Resource
    Electronic Resource
    Approximate density-external potential relation and the pauli potential for systems with coulombic interaction (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 741-748 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Earlier work on the Pauli potential VPauli, which allows the square root of the electron density to be calculated directly from a Schrödinger equation, is generalized from two-level (radial) systems such as the Be atom to the n-level case in one dimension. This is achieved using hyperspherical functions, in terms of which the first- and second-order density matrices are expressed. It is confirmed that VPauli can be constructed from the ground-state density ρ (x) and its first two derivatives, plus the functional derivative of the single-particle kinetic energy with respect to ρ. Finally, contact is made with the Harriman construction, but now using approximate one-body orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360606
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  • 116
    Electronic Resource
    Electronic Resource
    Introduction (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 1-1 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350102
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  • 117
    Electronic Resource
    Electronic Resource
    Hydrophobic effect in biological associates: A Monte Carlo simulation of caffeine molecules stacking (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 103-112 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results of a Monte Carlo simulation of the hydration of caffeine (1,3,7-trimethyl-2,6-dioxipurine) and three different configurations of its stacked dimer are presented. Simulations were performed in a cluster approximation; the system contained 200 water molecules. The nature of the stabilization of caffeine stacking associates in water was considered. A hydrophobic behavior of methyl groups during association of caffeine molecules in water is shown. Results of the simulation of caffeine hydration are compared with experimental data from the study of the system of caffeine-water.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350105
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  • 118
    Electronic Resource
    Electronic Resource
    Solvent structure and dynamics: How relevant to molecular and quantum pharmacology? (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 125-139 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A close scrutiny of the relationship between geometric constraints and motion in a system of water molecules allows the prediction of a role of solvent dynamics in the solvent-mediated interaction between two solutes and between different parts of one solute. The predicted mechanism is cooperative, and its operation is widely supported by experiments (not only by our group) in which solvent dynamics were modulated by isotopic or cosolvent perturbations. More recent experimental work by our group and simulation work of MCY water by Fornili et al, strengthens this evidence and visualizes how an immobilized water molecule can “seed” or “pin” a high-connectivity patch of H bonds. Involvement of the mechanism in pattern-specific, solvent-mediated driving forces of significant size (additional to those due to electrostatic recognition determinants) and in functional proton-transfer is inferred from available evidence.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350107
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  • 119
    Electronic Resource
    Electronic Resource
    Interaction model for the antiinflammatory action of benzoic and salicylic acids and phenols (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 205-214 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio, quantum chemical methods have been used to develop an interaction model for the binding of benzoic and salicylic acids and phenols to cyclooxygenase, leading to their antiinflammatory action. The model is based on a regression analysis of the energy of the highest occupied molecular orbital with the potency of the active substances to inhibit prostaglandin production in mouse macrophages and on an analysis of the frontier orbital charge distributions and electrostatic potentials of active and inactive compounds. The model suggests that binding is controlled by an electrostatic orientational factor and a charge transfer or polarization contribution. The observed relative potencies of the phenols and acids can be rationalized with the help of the proposed interaction model.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350113
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  • 120
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 253-253 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350117
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  • 121
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350201
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  • 122
    Electronic Resource
    Electronic Resource
    Electrostatic complementarity in molecular aggregates. 9: Protein-ligand complexesPart 8: P. Laczik, G. Náray-Szabó, and K. Simon, Magy. Kém. Folyóirat )in Hungarian(, in press. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 215-221 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350114
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  • 123
    Electronic Resource
    Electronic Resource
    A theoretical study of the effect of primary and secondary structure elements on the proton transfer in papain (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 241-252 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350116
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  • 124
    Electronic Resource
    Electronic Resource
    The influence of basis sets on wave function tails (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 257-266 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Wave function tails are analyzed quantitatively by investigating the dependence of exterior electron density (EED) on basis sets; the EED is defined as the integrated electron density outside the repulsive molecular surface. Ab initio MO calculations with large scale basis sets were performed to establish the benchmark order of EED values for valence orbitals of some simple molecules. It is found that very popular basis sets, such as 4-31G, which are determined by energy optimization, are inferior in describing the wave function tails to some similar size basis sets, such as MIDI-4, which are obtained by least-squares fit to near Hartree-Fock atomic functions. Further the EED values for atomic 2s functions are shown to be unfavorably smaller than those for atomic 2p functions when the same value is used for the exponent α in the GTO basis sets. This indicates that the frequently used constraint αs = αp is not appropriate for describing wave function tails with medium-size basis sets. Deficiencies in the energy-optimized basis sets are found to become more serious for molecules including heavier atoms.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350202
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  • 125
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    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 359-359 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350212
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  • 126
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    Hydrogen bonding in vitamin B6 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 385-393 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Double-well potential energy surfaces for hydrogen bonding in crystalline vitamin B6 have been associated with molecular environmental effects. New calculations, involving improved representations of a fragmentation model, include the introduction of a second pyridoxinium chloride system within the model in a “dimer-like” configuration. The new results confirm the double-well potential and the prediction of the experimentally observed position for the proton as being due essentially to environmental effects.Atomic difference maps are presented for the charge density distributions, which reflect the nature of the bonding as it depends on the proton position. Mulliken populations are examined particularly in relation to the “intermolecular” transfer of electrons.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350304
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  • 127
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    New concepts in bonded functions theory. III. Orthogonalization problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 425-432 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: One of possible approaches to the CI method is based on Boys bonded functions which can be generated in a systematic way forming an independent set of high internal symmetry. The main disadvantage of bonded functions is their nonorthogonality. In this paper a scheme is proposed for passing to orthogonalized set of bonded functions together with the appropriate algorithm for the transformation of the energy matrix H. The orthogonalization matrices are shown to reflect high symmetry of the canonical set of bonded functions, and in what follows they can be defined by short vectors. Moreover, the orthogonalization transformation can be handled in a blockwise manner.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350307
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  • 128
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    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 459-459 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350311
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  • 129
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    Density matrix approximation as a probe to the interaction range analysis of electronic structure (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 471-481 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An interaction range analysis of electronic structures has been developed with density matrix approximation techniques. A successive error analysis of electronic interaction of differing ranges reveals clear pattrns. Aromatic hydrocarbons and heterocycles are used as examples. The developed technique is proposed to be used as an illustrative tool for the description of delocalization and as a guide for studies where delocalized systems are modeled by small subsystems.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350403
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  • 130
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    Explicit formulas for the Hamiltonian matrix elements (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 551-566 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The explicit formulas for the evaluation of the Hamiltonian matrix elements are presented. The calculation of the integral coefficients is independent of both the nature of the orbitals and th spin coupling schemes. It is fully automatic and only dependent on the number of doubly and singly occupied orbitals. Further-more, the symmetric group representation matrices are not needed, and the N! problem can be avoided.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350408
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  • 131
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    Ab Initio Methods in Quantum Chemistry, Part I and Part II Wiley-Interscience, New York, Advances in Chemical Physics, Vol. 67, 556 pp, and Vol. 69, 588 pp, 1987. K. P. Lawley, Editor (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 581-581 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350411
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  • 132
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    Simplification of point group projection operators and its application to symmetry adaptation of multishell electron configurations (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 593-612 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A practical method for generating irreducible matrix reps of point groups and a concise formula about projection operators are proposed. By using this formula as well as versatile classification schemes, the symmetry adaptation of a many-electron system is simplified. A unified algorithm and program of symmetry adaptation of spin-free space have been developed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350503
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  • 133
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    Determination of the potential from experimental data on energies and widths of quasi-stationary levelsDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 751-760 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Formulas for the energies and widths of shape resonances, i.e., quasi-stationary levels for a quantal particle moving in a spherically symmetric potential, valid also close to the top of the potential barrier, have been published by Drukarev, Fröman, and Fröman. On the basis of these formulas, in the present paper the potential is explicitly expressed in terms of experimental data on the energies and widths of the quasi-stationary states. The treatment is related to previous treatments by Wheeler and by Cole and Good, Jr., which are in turn related to the Rydberg-Klein-Rees method.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350611
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  • 134
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    The Debye-Waller factor: From villain to hero in protein crystallographyDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 711-715 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A personal and partially anecdotal account is given of the role of the Debye-Waller factor in protein crystallography and protein dynamics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350606
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  • 135
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    Guessing the state of a quantum system from a limited set of observationsDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 745-749 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A quantum system is repeatedly prepared in the same way and then observed in measurement processes. The following problem is stated and solved: Given the results of a series of observations, what is the best guess for a density matrix describing the ensemble of prepared systems? The corresponding classical problem and its solution are obtained as a special case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350610
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  • 136
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    An algorithm for R matrix calculations for atom-diatom reactive scatteringDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 801-811 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some aspects of R matrix theory that derive from a finite element method implementation of a hyperspherical coordinate formulation of the quantum mechanical three-body problem are analyzed with a view of designing suitable algorithms. Propagation of the R matrix from a hyperspherical surface to asymptotically appropriate wave fronts is given special attention.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350616
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  • 137
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    Some applications of the mode-mode coupling approachDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 851-867 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350620
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  • 138
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    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360101
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  • 139
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    Self-formation and evolution of singletonsDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 887-893 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New solutions for reaction-diffusion equations, called singletons and polytons, are found to be of fundamental significance. They exhibit properties of self-formation. In the presence of nonlinear saturation effects their evolutions in time have pronounced maxima. Information about details of an initial spatial distribution is found to be carried along in time with the dynamic process of forming a growing singleton and to be restored at a later stage.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350622
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  • 140
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    Hydrogen bonding in potassium hydrogen carbonate studied by compton scattering on single crystalsDedicated to Professor Ivar Waller on the occation of his 90th birthday. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 895-917 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Compton spectra excited by 241Am radiation have been measured on thin single-crystal slices with the scattering vector oriented parallel and perpendicular to the pair of hydrogen bonds in the (HCO3)22- dimers as well as to the plane of the dimers. the reciprocal form factors extracted from the spectra are strongly anisotropic with two extra zero passages in the direction of the hydrogen bonds. the results are in very satisfactory agreement with theoretical data that are calculated for the dimer with and without additional point charges simulating the neighboring ions in the crystal. The calculations have been done with Gaussian basis sets of double-zeta quality within the Hartree-Fock approximation. The theoretical reciprocal form factors of the monomer HCO3- and the dimer show only small differences in the directions perpendicular to the hydrogen bonds, whereas the differences in the hydrogen bond direction are remarkable and account for the experimentally observed features. In comparison to this effect the influence of the neighboring ions by their charges is much smaller, which is even true when taking into account the influence of the neighboring dimers in the crystalline stack in more detail by symmetrical orthogonalization of the combined wave functions. The same orthogonalization procedure applied to a pair of monomers in the spatial arrangement of the dimer yields a reciprocal form factor that in the experimentally reliable range above 1.8 Å accounts for most of the dimerization effect in the direction of the hydrogen bonds. Thus also for this prototype of paired hydrogen bonds (cf., carboxylic acids, DNA, and RNA), it confirms our earlier experimental finding on liquid water now unambiguously, namely that, in the same way as the cohesion in ionic crystals, hydrogen bond formation in bulk matter is distinctly dominated by electrostatic attraction, which is compensated by repulsion owing to the Pauli principle.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350623
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  • 141
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    O—H stretching force constant in associated methanol species and the cooperativity effect (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 105-118 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effect of molecular interaction on the O—H stretching force constant of methanol (MeOH) is reported for its associated species. The various electron donors (D) and acceptors (A) considered include organic molecules such as methanol, dimethylether, acetone, acetonitrile, dimethyl formamide, pyridine, and ions such as F-, Cl-, Li+, and H+. The variation in the O—H stretching force constant of MeO—H…D species on interaction with the electron acceptor such as in the species is explained on the basis of the cooperativity effect. (CE). The effect is discussed in terms of the relationship CE = (ΔF/F) × 100, where ΔF is the reduction is force constant of the hydrogen-bonded O—H stretching mode of the associated methanol species MeOH…D when the lone pair electrons on oxygen of the methanol molecule are involved in hydrogen bonding with A, and F is the hydrogen-bonded O—H stretching force constant of the species when the lone pair electrons are free. The cooperativity effect (CE) is found to increase with increasing electron acceptor and electron donor capacities of A and D. The calculated force constants are compared with the experimental results.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360203
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  • 142
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    Role of doubly excited states in calculations of optical activity (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 473-486 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that doubly excited states play an important role in calculations of the optical activity of molecules with well-conjugated electron systems, such as the DNA bases. In some significant cases it is necessary to include a large number of excited states in the configuration interaction (CI) to obtain a reliable, converging result. A new version of the CNDO/OPTIC method, which includes doubly excited states in the CI, is proposed. As an application, the electric transition moments in different pyrimidines are considered. The calculated results agree with experimental data and results obtained from ab initio calculations and INDO calculations using doubly excited states in the CI.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360404
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  • 143
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    Electron-Electron interaction energy in homonuclear diatomic molecules (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 525-531 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The derivative of the electron-electron potential energy Uee with respect to internuclear separation R is studied for light homonuclear diatomic molecules at equilibrium. It is readily related to nuclear-nuclear potential energy Unn, the force constant K, and the electron-nuclear potential energy Uen. An approximate expression, based on the simplest form of density functional theory, is then used to eliminate dUen/dR|Re. The result thus obtained for dUee/dR|Re transcends an earlier proposal of Kryachko by including a term 2/3ReK, with K the force constant. Numerical tests at SCF-RHF level are presented for nine homonuclear diatomic molecules.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360407
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  • 144
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    Erratum (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 543-543 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360412
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  • 145
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    Ultraviolet photoelectron and absorption spectra of substituted phenols (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 563-573 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spectroscopically parametrized CNDO/S3 model is used to provide a quantitative description of the valence electron photoemission and ultraviolet absorption spectra of a series of substituted phenols and anisoles. The CNDO/S3 density of valence states was used to determine the molecular conformation of these molecules via analysis of gas-phase photoemission spectra. These conformations, in turn, were used to quantitatively determine the ultraviolet absorption spectra.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360504
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  • 146
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    Bonded tableau unitary group approach to the many-electron correlation problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 599-632 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A spin-free symmetry-adapted valence bond (VB) state, named bonded tableau (BT), is deduced from the classical bonded function and labeled by an at most two-column Weyl tableau. The complete set, which is composed of the BT basis or canonical bonded tableau (CBT), can be constructed from an overcomplete set of BT states. CI CBT and VB CBT are two kinds of complete sets that are constructed in this paper. They can be used, respectively, in the CI and VB theory. It is shown that there is a one-to-one correspondence between the labeling scheme for CI CBT and the Gelfand-Tsetlin (GT) basis. This relationship enables an efficient generation and compact representation of the BT basis if one desires to use the known global representation scheme for the GT basis. Effective algorithms for the matrix element evaluation of unitary group generators and products of generators between BT states are presented. In the formulation, the action of a generator on a BT state yields another BT state times a coefficient, so that the matrix elements of an arbitrary multiple product of generators are reduced to a calculation of the overlaps between BT states. The evaluation of the overlaps leads to a simple factorization into cycle contributions, whose values are given explicitly and only depend on the length parameters of the cycles. It is hoped that the presented formalism can facilitate the procedures for handling of the many-electron correlation problem.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360507
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  • 147
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    Application of box quantization to the determination of the dissociation rates of a system of two coupled morse oscillators (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 647-657 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A well-known model of two coupled Morse oscillators is studied within the context of box quantization. Two variants are considered: analysis of stabilization graphs or addition of an optical potential. These methods are shown to give efficient alternatives for the determination of unimolecular dissociation rates.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360509
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  • 148
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    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360601
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  • 149
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    Quantum description of high-resolution NMR in liquids. By Maurice Goldman, Clarendon Press, Oxford, 1988 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 533-533 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360408
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  • 150
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    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 541-541 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360411
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  • 151
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    The energy of a molecule as a sum of terms related to its nuclei when the nuclear motion is quantum mechanically described* (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 433-439 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We show that even when the nuclear motion is quantum mechanically described, the energy of a molecular state can be exactly expressed as a sum of terms, each one related to a nuclei of the molecule. This is a generalization of a similar result obtained by Politzer and Parr for the case in which the nuclei are in fixed positions. In fact, the nuclear motion is exactly taken into account through a modified screening function derivative evaluated on each nucleus of the molecule. We discuss how the screening function derivatives corresponding to the fixed nuclei case relate to those which take into account the nuclear motion. A simple relation between these two arises in the so-called crude Börn-Oppenheimer approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350308
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  • 152
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    Products of class operators of the symmetric group (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 461-470 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A combinatorial derivation of the product of the class of three cycles, [(1)N-3(3)]N with an arbitrary class operator of the symmetric group SN is presented. The form of this result suggests a conjecture concerning the expression of the general class operator product in terms of a relatively small number of reduced class coefficients. The conjecture is applied to the determination of the products of [(1)N-4(4)]N, [(1)N-4(2)2]N, and [(1)N-5(5)]N with arbitrary class operators. General expressions for the reduced class coefficients of the simplest type are obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350402
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  • 153
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    Local energy as an indicator of the accuracy of wave functions and probability densities for helium (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 513-518 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The local energy is examined as an indicator of the accuracy of approximate wave functions for the ground state of helium. It is observed that at a given point (1) an inaccurate local energy may or may not correspond to an inaccurate value of the wave function or probability density, but (2) a value of the local energy within 0.1 a.u. of the ground-state energy corresponds to a value of the approximate wave function or probability density within about 10% of that for the ground-state wave function.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350406
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  • 154
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    A configuration-averaged Hartree-Fock procedure (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 567-575 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A configuration-averaged Fock (CAHF) operator is developed within the restricted open-shell formulation (ROHF) for the case of any number of open-shell orbitals containing any number of electrons. The resulting orbitals and energies should be useful for those cases where there is a great degeneracy of states, either preventing self-consistent field convergence, or negating the value of a pure state description itself. This procedure is compared with the hyper-Hartree-Fock method of Slater and the grand canonical Hartree-Fock ansatz of Abdulnar, Linderberg, Öhrn, and Thulstrup.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350409
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  • 155
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    New unitary transformation for the three coupled oscillators (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 585-592 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new unitary operator U, which can transform the Fock space of a three-dimensional isotropic harmonic oscillator into the space in which the Hamiltion of three coupled oscillators is diagonized, is found. The coordinate representation of U is presented and is used to directly derive the wave function of the energy eigenstate of the coupled oscillators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350502
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  • 156
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    Explicit density-potential relation for 4-electron atoms in 2-orbital S states (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 649-663 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An explicit relation is derived between the one-body potential energy and the electron density for the ground state of the Be atom in a nonrelativistic framework. This same relation applies to any four-electron atomic ion (or to Be itself) in a state where the electrons occupy two doubly filled orbitals. The relation is interpreted as an exact Hartree-like model of the Hohenberg-Kohn theorem within the general context of N electrons and a potential that is not necessarily spherically symmetrical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350506
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  • 157
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    The stochastic theory and its relations to the general reaction rate theory (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 391-415 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A short review of the recent development of the stochastic approach to chemical reactions in condensed media is made. The relations of this approach to a general formulation of chemical kinetics are discussed on the basis of a many-frequency oscillator model. It is shown that the classical transition-state theory is not a particular case of the stochastic theory neither in the case of small viscosity nor in the case of large viscosity. The recent quantum generalizations of the stochastic theory are identical to earlier results of a quantum transition-state theory that correspond to the case of large viscosity. Such generalizations based on previous results of a collision theory are made for the case of small viscosity. It is shown that these quantum generalizations of the stochastic theory are possible only in the temperature range of moderate tunneling defined in terms of a characteristic temperature.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360321
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  • 158
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    Electron correlation forms in the LiH molecule - fermi correlation (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 689-704 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Correlation forms for electrons of the same spin small molecules are analyzed by taking the LiH molecule as an example. The analyses are carried out on the basis of the reduced density matrix theory and for both the ground state and the first excited state. It turns out that although there is a certain similarity, the correlated motions of parallel-spin electrons in this four-electron molecule are more complicated than those found for the two-electron molecule. The correlation forms are not always constant. They vary essentially from one state to another, but are insensitive to fairly large changes of the internuclear distance for a given state.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360603
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  • 159
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    Inclusion of relativistic effects into ZDO methods. V. Effect of core and polarization functions in bonding of first-group elements (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 727-739 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electronic structure and geometry of XY diatomics (X, Y = H, Na, K, Rb, Cs, Cu, Ag, and Au) have been studied by nonempirical versions of ZDO methods which account for major relativistic effects. Influence of the basis set size is investigated for these systems exhibiting the bonding controlled by the [(n - 1)d10]ns1[np0] ⃛ [(n - 1)d10]ns1[np0] interactions; [] are optical.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360605
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  • 160
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    The effect of penetration on the multipole and multistreak expansions of molecular electrostatic potentials (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 749-764 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have separated the electrostatic potential of a molecule into two parts: an atomic-like part, which is expanded in spherical harmonics around each nucleus, plus an overlap part, expanded in ellipsoidal harmonics around each pair of nuclei. Neglect of the penetration effect in these expansions yields a superposition of point and line multipoles. We have studied the penetration effect for the case of the hydrogen molecules and suggest an approximation for the elliptical penetration effect as a screening factor in the electrostatic potential.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360607
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  • 161
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    Selective hydrogenation: Kinetic investigation of 1, 3-cyclo-octadiene and cyclo-octene hydrogenationDedicated to Prof. Dr.-Ing. Hanns Hofmann on the occasion of his 65th birthday (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 45-53 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The vapour phase hydrogenation of 1,3-cyclo-octadiene (COD) over Pd on alumina has been studied in the gas phase, using a recycle reactor. The dependences of COD hydrogenation rates and those of the consecutive cyclo-octene (COE) hydrogenation on the reaction conditions are well described by a model which takes into account mass transfer in the porous layer of palladium. The kinetics of the COE hydrogenation is of a Langmuir-Hinshelwood type. The hydrogenation of COD is of first order with respect to hydrogen. The reaction order with respect to COD is -0.15. If the catalyst surface is completely covered by COD, the hydrogenation of COE is totally suppressed. This indicates a much stronger adsorption of COD than of COE. Hydrogenation of COE can only occur in the innermost part of the pores when the transport of COD by diffusion is insufficient to supply the entire active surface of the catalyst. This happens if the ratio PH2/PCOD exceeds 2/ϕ2 with ϕ being the Thiele's modulus. This relationship permits a simple evaluation of the effective diffusion coefficient in the porous Pd-layer.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120109
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  • 162
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    Advances in modelling and design of multitubular fixed-bed reactorsII. A Mathematical Model of the Cocurrent Multitubular Reactor System (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 170-175 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This paper presents a method mathematical modelling of cocurrent multitubular fixed-bed reactors. The method is adapted to the most widespread type of industrial reactor design, i.e. the system fitted with disk-and-doughnut baffles. The proposed model makes it possible to estimate the influence of non-uniformity of the heat carrier flow on the reactor characteristics, taking into account the coolant streams by-passing via the tube-to-baffle clearances. Based on the model, the effect of the operating parameters as well as of some more important geometrical parameters of the reactor on an exemplary highly exothermic process of partial benzene oxidation to maleic anhydride is discussed.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120123
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  • 163
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    A new model of the effect of stirring intensity on the rate of secondary nucleationPaper presented at the Anual Meeting of the “GVC-Fachausschuß Kristallisation”, The Hague, March 10 to 12, 1986. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 137-146 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Secondary nucleation in industrial crystallizers depends on both supersaturation and mechanical stress by stirring. Most models which consider mechanical stress assume that nucleation is proprotional to the energy transferred to the crystals during collisions. This is not based on any physical relationship and, in addition, the models do not satisfactorily reproduce the experimental results. Own model, based on the theory of Hertz/Huber, which accounts for the stress of the crystals caused by impact, gave better results. This well-known and proven theory allows the calculation of the volume abraded during collisions between crystals and stirrer or walls. Introducing a nucleate efficienncy, the effect of mechanical stress on the rate of secondary nucleation, due to stirring intensity and crystallizer size, can be determined.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120119
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  • 164
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    Effects of turbulence on heat and mass transfer in stagnation flowsPaper presented at the “Jahrestreffen der Verfahrens-Ingenieure”, Freiburg, September 30 to October 2, 1987.Dedicated to Professor Dr. Josef Kestin on the occasion of his 75th birthday (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 176-187 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The influence of turbulence on local heat and mass transfer is systematically analyzed. Essential prerequisite is the availability of measurement methods, based on convective mass transfer, which allow the visualization of heat and mass transfer distributions. The results show that, even at low turbulence intensities, the flow and transport phenomena are decisively influenced by the specific design of turbulence grids and the orientation of the grid wires with respect to the stagnation line. Thereby, two different flow mechanisms occur which may interact. The anisotropy of grid turbulence leads to the “wire-gap effect” depending on the actual position of the grid wires in relation to the stagnation line. The other mechanism is based on the wavy wake velocity distribution behind screens and grid which, in conjunction with the centrifugal instability of stagnation flows, may lead to longitudinal vortices. The results indicate why turbulence has not been sufficiently considered in the available (semi-) empirical correlations. Information needed for an accurate prediction of heat and mass transfer in turbulence flows is discussed.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120124
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  • 165
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    Reduction of energy requirements in distillationExtended version of a paper presented at the “Jahrestreffen der Verfahrens-Ingenieure”, Freiburg, September 30 to October 2, 1987. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 163-169 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Distillation has been, up to now, the standard method for separating fluid mixtures in the process industry and the consensus is that it will remain so for years to come. The only disadvantage of distillation is its high energy requirement. In the following, it will be demonstrated on the example of an ideal ternary mixture, how the energy requirement of distillation process can be reduced. Very effective are some modifications of single columns, optimization of column sequences and direct or indirect column coupling. It will be shown that, just by column coupling, the energy requirement can be reduced to a third.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120122
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  • 166
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    Venturi scrubber calculation and optimization (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 188-195 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Collection efficiency and pressure loss of a venturi scrubber can usually be determined from the calculation models of Barth and Calvert. However, this only leads to reasonable results if the droplets are uniformly distributed throughout each cross-section of the washing zone. In this work, a two-zone models is developed which allows the calculation of the venturi scrubber at operating conditions with a non-uniform droplet distribution. The scrubber geometry is also taken into account. A venturi scrubber was developed on the basis of this new model. Its energy consumption is significantly lower than the well-Known optimum characteristic of Wicke and Holzer. For ideal operating conditions, a new optimum characteristic is given which should be the aim of future optimizations.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120125
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  • 167
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    Model concept of floc disintegration in centrifugal fields (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 200-204 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A model of floc destruction resulting form mass forces in a centrifugal field is postulated and its validity examined. This model is to be regarded as a supplement to the existing shear-loading disagglomeration models. In order to verify this additional floc disintegration mechanism, appropriate investigations were carried out with flocculated suspensions of silica and Hamburg dock sludge. As a result, in addition to floc disintegration by shear forces within a turbulent flow and in the centrifuge inlet, the existence of another mechanism was demonstrated. This consists in the floc destruction in a centrifugal field where particles in excess of a certain size, or specifically heavier components, are preferentially torn out of the floc. This floc disintegration by mass forces can lead to a classification effect in centrifuges which also subject the flocs to instant high centrifugal forces.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120127
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  • 168
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    Mass transfer and chemical reaction in fluid two-phase systemsPresented in part at the 21th meeting of the Dechema-Arbeitsausschuß “Technische Reaktionen” together with the GVC-Fachausschuß “Technische Reaktionsführung” in Aronoldsheim/Taunus, 10-11th February 1982. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 195-199 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Steady-state concentrations of the transferred reactant in the bulk phase and the non-flowing diffusion boundary layer of an isothermal, isobaric two-phase reactor with an irreversible first-order reaction and constant composition of one phase.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120126
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  • 169
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    Measurement of aeration capacity of fermenters (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 213-217 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Important aspects of K1a measurement in agitated aerated vessels are briefly characterized from the standpoint of reliability of the measured data. An analysis of the shortcomings of dynamic methods for measuring the K1a is given. A new modification of the dynamic method is proposed, which excludes these inadequacies through a special experimental arrangement. This was verified by comparing the data with those obtained by an independent steady-state method. The new method can serve as a standard of reference, suitable for testing newly developed methods for K1a measurement. The initial response method was tested in this way in non-coalescent liquids, and shown to lead to errors of the order of hundreds of percent. K1a values obtained with the initial response method were found to depend strongly on the probe's location in the vessel.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120129
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  • 170
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    Characterization of mixing and residence time distributions in nozzle-type reactors (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 262-269 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Studies of flow characteristics and residence time distribution, (RTD), have been undertaken in a range of geometrically similar, laboratory nozzle-type reactors. High-speed cine-photography was employed to record the complex phenomena of liquid mixing in the reactor and also to record on film the colour of an injected tracer solution leaving in the effluent. A novel atomic absorption spectrophotometric (AAS) technique was applied to transform the results of the latter film into response curves. This technique provide detailed quantitative data on the residence time distributions (RTD) for different feed rates. A multiparameter model, comprising a network of CSTR's and plug flows, was developed to simulate the experimental response data. Good agreement was obtained between model predictions and experimental results. The experimental technique and theoretical approach are recommended for analyzing the flow patterns and mixing mechanisms in such reactors.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120136
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  • 171
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    Streamline-upwind/Petrov-galerkin finite element methods in polymer processing (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 269-273 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120137
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  • 172
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    Vapour-liquid equilibria of hydrogen/coal liquid and methane/coal liquid systems at elevated temperatures and pressures (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 280-288 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A cubic equation of state is modified in such a way that prediction of PVT data from 40 model compounds, typical of coal oil, becomes possible with an absolute mean deviation of less than 2% for saturated liquid volumes and vapour pressures 〉 1 bar. Additional correlations for binary interaction parameters are obtained by an optimization procedure using vapour-liquid euilibrium (VLE) data from known heavy hydrocarbon liquid/light gas systems. When the modified equation is applied to coal-derived liquids, only specific gravity and boiling analysis data of the coal liquids are required, primarily in order to determine the equation-of-state parameters. The proposed equation is shown to allow a good prediction of VLE data for systems consisting of wide-boiling-range coal oils and light gases. Experimental values were obtained at elevated temperatures and pressures with a circulation flow apparatus.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120139
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  • 173
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    Heat transfer enhancement in fin-plate heat exchangers by wing type vortex generatorsDedicated to Professor Dr. Klaus Gersten on the occasion of his birthday. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 288-294 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Heat transfer and fluid mechanical data were computed for laminar channel flows containing strong longitudinal vortex pairs. The strong vortices are generated by thin delta wings and delta winglet pairs of low aspect ratios and large angles of attack. These wings are attached to the channel walls. The data show that longitudinal vortices cause high local peaks in heat transfer and marked increases in the overall channel heat transfer. These increases occur over a wide region of channel wall, compared to the vortex generating wing area. The results are of special interest for compact heat exchangers. The heat transfer enhancement allows a considerable reduction in the heat transfer area which, in turn, reduces the manufacturing and operating costs.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120140
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  • 174
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    Fluid dynamic description of jet-loop reactors in multiphase operationModified version of a paper presented by K.H. Tebel at the “Jahrestreffen der Verfahrens-Ingenieure”, Strasbourg, September 17 to 19, 1986. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 274-280 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A superposition of simple physical equations allows a satisfactory, comprehensive fluid dynamic description of jet-loop reactors in multiphase operation up to a dispersed phase hold-up of 15%. In the case of higher concentrations, there are further interactions which are not yet included in the model description. Apart from the drag coefficient of the single-phase jet loop, information on the particle swarm behaviour, i.e. on the slip velocity of the dispersed phase is required. Explicit formulation of the influence of the relevant geometrical parameters permits a reliable scale-up without additional adaptation parameters.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120138
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  • 175
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    Incorporation of gradient into random search optimizationPresented at the Second Canadian-German Workshop on Chemical Engineering Mathematics, Bad Honnef, Fr Germany, May 30-June 2, 1988. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 309-318 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: To improve the rate of convergence of random search optimization procedures, the incorporation of a gradient-oriented one-dimensional search is investigated. With this modification to the random search procedure based on uniform sampling and region contraction [1], convergence to within 0.01% of the global optimum was obtained substantially faster for typical chemical engineering problems. It was also found that the reliability of obtaining the global optimum was improved.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120143
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  • 176
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    Particle collection in small laboratory cyclones as a basis for the design of large-scale cyclonesPaper presented by H. Büttner at the “Jahrestreffen der Verfahrens-Ingenieure”, Freiburg September 30 to October 2, 1987. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 295-301 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Grade efficiencies must be measured in order to characterize particle collection in cyclones. For real, irregularly shaped partcles, the grade efficiencies depend on the shape and orientation of the particles and the flow around them. Therefore, the collection characteristics of cyclones should be defined in relation to spherical particles. Deviations occurring on the use of real, irregularly shaped dusts can then be attributed to a material influence. A fast and accurate measuring technique to determine the collection characteristic for spherical particles is described, followed by the presentation of results of extensive investigations on small model cyclones. A similarity relationship is presented. The validity of this relationship was confirmed by investigations with similar, larger cyclones.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120141
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    Leakage rates of refrigerants through cracksPaper presented by F. Westphal at the European Two-Phase Flow Group Meeting, Université Catholique de Louvain, Brussels, May 30 to June 1, 1988. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 301-308 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: An independent preliminary mechanistic prediction method for leakage rates through small slit-shaped through-wall cracks, based on coupled pressure drop and (critical) mass flux calculation is presented. The predictions are verified against initially subcooled liquid refrigerants and water data collected during experiments in real and model cracks in a wide range of parameters. The achieved accuracy of prediction is already comparable to that of the experimental results. Further model modifications are put forward.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120142
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  • 178
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    Parameter estimation from integral Mars-van Krevelen type of kinetic data of a reaction networkDedicated to Professor Dr. Horst Langemann on the occasion of his 60th birthday (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 11-14 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    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/ceat.270120103
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  • 179
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    Micromixing limits in an MSMPR crystallizer (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 1-11 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The effect of micromixing limits on a process of crystallization in an MSMPR crystallizer is studied with respect to power law growth and nucleation kinetics. Three limiting cases corresponding to maximum mixedness and complete segregation in an MSMPR crystallizer and plug flow configuration were analyzed for processes in which supersaturation is generated by conventional techniques. The sensitivity of these three limiting cases to the supersaturation generation term in each mode of operation was investigated using several numerical examples. The study demonstrates the effects of mixing on the overall crystallizer performance and, in particular, the enormous micromixing influence at high supersaturation generation rates. The difference in the product CSD arise from the variations of supersaturation profiles experienced by the elementary volumes throughout their sojourn. Characterization of mixing in a real crystallizer at some intermediate levels is emphasized with the aid of relevant industrial examples.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120102
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  • 180
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    Coupled simulation of heat transfer and reaction in a steam reforming furnaceDedicated to Professor Dr. Hanns Hofmann on the occasion of his 65th birthday (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 20-26 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: For design and simulation of chemical process furnaces in accordance with present-day standards, the temperature distributions in the firebox and in the reactors must be generated simultaneously. This calls for coupling of the simulations of the firebox and of the reactor. For the calculation of heat transfer in the firebox, a generalized furnace simulations program, based on the zone method, is applied. Monte Carlo simulation techniques are used to determine the view factors. The location of the burners is explicitly accounted for. Absorption and emission of radiation by the flue gas are calculated by considering band contributions for carbon dioxide and water. For the simulation of the steam reforming reactors, a one-dimensional heterogeneous model, which accounts for the presence of intraparticle partial pressure gradients, is used. The simulated temperature distribution in the furnace is in excellent agreement with industrial results, as is the simulated product distribution.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120105
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  • 181
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    Performance of an RTL contactor for gas-liquid systems: Effective interfacial area and volumetric mass transfer coefficient by oxidation of sodium sulphite solution (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 15-19 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Effective interfacial area a and volumetric liquid-side mass transfer coefficient kLa of an RTL contactor were obtained at different stirring speeds by absorption of oxygen from air into 0.8 kmol/m3 sodium sulphite solution, in the presence of Co++ ions. The values of a and kLa ranged from 80 to 150 m2/m3 and 0.0003 to 0.00053 s-1, respectively, when stirrer speed was increased from 8 to 40 rpm. When kL alone was evaluated, it was found to be practically constant, irrespective of stirring speed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120104
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  • 182
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    IR study of chlorination of alumina employing mixtures of gaseous chlorine and carbon monoxideDedicated to Professor Dr.-Ing. Hanns Hofmann on the occasion of his 65th birthday (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 27-32 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The chlorination of an alumina with BET surface area of 100 m2/g has been studied in situ by transmission IR measurements at about 670 K. The chlorinating gases consisting of Cl2 and CO were employed individually and in equimolar proportion. The IR results do not reveal the presence of a phosgene surface species which could support the only mechanism proposed so far to explain the chlorination. A detailed alternative reaction mechanism is suggested for the high temperature chlorination reaction, taking into account the IR results, together with the known electron donor-acceptor properties of the activated alumina and the reaction gases: Cl2 molecules accept electrons from oxide ions with a lower coordination number on the alumina surface, leading to the formation of Cl-and Oad. While Cl- yields AlCl3, Oad reacts further with CO producing CO2.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120106
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  • 183
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    Heat transfer to submerged surfaces in coarse-grained pressurized fluidized beds and fixed bedsPaper presented by J. Schweinzer at the “Jahrestreffen der Verfahrens-Ingenieure”, Freiburg, September 30 to October 2, 1987. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 38-44 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This contribution reports on the theory underlying a uniform representation of heat transfer to submerged surfaces in fixed bed reactors and of gas convective part of heat transfer in fluidized beds with coarse-grained bulk solids and/or at elevated pressure. Based on an analysis of the pressure drop behaviour of fixed bed percolation at different gas pressures and with different bulk solids, a new dimensionless pressure drop parameter was developed. Fixed bed heat transfer data are very well correlated by this new dimensionless number. As soon as fluid throughput is in excess of minimum fluidization velocity, the pressure drop parameter transforms into the well-known Archimedes number. These two dimensionless numbers are connected by the condition of equilibrium for pressure drop and mass of practices in a fluidized bed. This equilibrium is fulfilled as soon as fluidization commences. Up to now, the Archimedes number has been generally accepted as the significant parameter, determining the gas convective part of heat transfer in fluidized beds; however, without any physical interpretation of this parameter. Introduction of the pressure drop number, which is consistent with the Archimedes number, reduces the heat transfer behaviour to pressure drop characteristics. The usefulness of this concept is proven by the comparison of experimental results and prediction.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120108
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  • 184
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    Reversible absorption of nitric oxide in low volatile organic liquids containing cupric halides (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 33-37 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The absorption of nitric oxide (NO) in phosphoric acid esters and polyethylene glycol ethers which contain cupric halides has been investigated. Due to high solubility of cupric halides and high equilibrium constants of formed nitrosyl complexes, the effective solubility of nitric oxide can be enhanced to about 100-fold its solubility in the salt-free organic liquid which itself amounts to only about 5-fold the NO-solubility in water. Calculations taking into account flue gas conditions indicate that the required gas-liquid ratio in industrial absorption processes will lie in the normal range of flue gas scrubbing processes, namely in the region of 400:1 to 1000:1 in volume. Thus, such a reversible absorption process could a viable alternative to SCR-processes in flue gas denitrification.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120107
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  • 185
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    Increase in viscosity and its influence on polymerization processesDedicated to Prof. Dr. Heinz Gerrens on the occasion of his 65th birthday (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 71-87 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In the course of polymerization in homogeneous systems, the viscosity of the reaction mass increases by several orders of magnitude. The viscosity increase is affected by reaction conditions, concentration and properties of the formed polymer. Empirical correlations for homogeneous and heterogeneous polymerizations are given. Viscosity significantly affects the polymerization kinetics as well as heat, mass and momentum balances of the polymerization reactor. The influence of viscosity and its increase on conductive heat transfer, stirrer power input and cooling capacity, molecular diffusion and mass transfer coefficients, mixing time and residence time distribution in homogeneous and heterogeneous polymerizations in stirred tank and tubular reactors is reviewed.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120112
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  • 186
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    The pressure ratio of critical two-phase flowsDedicated to Professor Dr. h.c. Dr.-Ing. Heinz Brauer on the occasion of his 65th birthday (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 89-96 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Depressurization of a pressure vessel, containing a liquid or a gas is limited by the maximum possible mass flux. This flux occurs at a certain drop in pressure. The ratio of ambient pressure to that inside the vessel must be less than a certain critical value. The critical pressure ratio depends on the thermodynamic state of the fluid inside the vessel and on the geometry of the outlet cross-section. The outlet can be a pipeline, a safety valve or a rupture disk. The results of known theoretical and experimental work are presented. In previous experiments, saturated liquids, two-phase flows or pure vapours were examined. In order to predict the critical pressure ratio, certain assumptions are necessary. These are derived for three well-defined cross-sections of the vessel outlet.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120113
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  • 187
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    Effects of pretreatments on semi-continuous anaerobic digestion of wheat straw (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 96-102 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The effects of alkali treatment, nitrogen supplement and hydraulic retention time on methane production rate from semi-continuous anaerobic digestion of 5% wheat straw-water mixtures were investigated. The experiments were carried out in laboratory scale fermenters, fed with 1 1 of basic, alkali treated and nitrogen supplemented 5% wheat straw-water mixtures, respectively, and maintained at 55 °C. Digestion experiments were performed for hydraulic retention times of 8, 10 and 15 days. The amount and composition of produced gas were measured until steady state was attained in each run. The steady-state methane production rates were found to increase with hydraulic retention time and with the type of slurry in the following order; basic, nitrogen supplemented and alkali treated slurry. Data obtained from the experiments were employed to determine the kinetics of methane production from anaerobic digestion of wheat straw, for the assessment of pretreatment effects on process kinetics. The predicted methane production rates were found to be in a reasonably good agreement with the measurements.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120114
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  • 188
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    Simulation of sintering of model supported metal catalysts (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 103-109 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: During the past decade, the sintering of model supported metal catalysts, i.e. catalysts consisting of metal deposited on very thin and flat oxide films, has been intensively investigated by transmission electron microscopy. In the current paper, a mathematical model, based on an atomic migration mechanism, for the sintering of these catalysts is presented. The predictions of the model, based on Monte Carlo simulations, are in very good agreement with the experimental observations, i.e. phenomena such as ‘apparent’ particle migration, splitting and neck formation between particles are predicated by the model.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120115
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  • 189
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    Dispersion behaviour of droplets in circular loop reactors (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 205-212 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A circular loop reactor was built for application to a heterogeneous liquid-liquid reaction. In order to investigate the dispersion behaviour of droplets in the reactor, basic experiments were performed using a number of liquid-liquid dispersions. Droplets discharged form the impeller region were found to grow due to coalescence in the circulation region. Mean droplet diameter decreased exponentially with elapsing time. An expression correlating the steady-state mean droplet diameter with the operating conditions was derived. Moreover, the transition time required for the droplet diameter to reach the equilibrium value was determined and correlated with the operating conditions.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120128
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  • 190
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    The contradiction in the theory of desorption phenomena: A new interpretation of the classical concept for its avoidance (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 218-225 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Most chemical engineers presently accept that the mass transfer rate in desorption from the solid to the gas phase or from the liquid to the gas phase is accelerated with increasing temperature in the liquid or the solid phase, or increasing partial pressure of inert gas in the gas phase, and/or decreasing total system pressure in the gas phase. Nevertheless, many reports about such mass transfer are still based on the former concept, which completely contradicts the actual phenomena mentioned above. Here, we discuss the contradiction and suggest a way of resolving it in terms of diffusion theory.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120130
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  • 191
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    Thermally stabilized combustionPaper presented at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 249-254 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Thermally stabilized combustion has a number of unique characteristics which permit the generation of steam or other forms of process energy from the heat of combustion of a gaseous or clean liquid fuel in remarkably compact, integrated apparatus while truly minimizing the concentrations of NOx, CO and unburnt fuel in the effluent. These characteristics, which have been identified by a long-range program of research, are described and the advantages and limitations of this process are discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120134
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  • 192
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    Heat and mass transfer during condensation of steam in the presence of air at pressures of up to 21 bar (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 235-244 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Film theory under consideration of one-sided diffusion is a satisfactory basis for the calculation of vapour condensation from a flowing turbulent mixture with non-condensable gases. At atmospheric pressure and low condensate flow rates, coefficient equations for smooth tubes are used as a rule. At higher pressures and thus, at higher temperatures and gas densities, there are additional parameters. For instance, non-ideal behaviour of the gas phase or the surface roughness affects the condensation process. These parameters were examined in a test plant under variation of pressure, steam concentration and temperature in a vapour/air mixture. At pressures of up to 21 bar, the Reynolds number of the gaseous phase reaches a maximum value of 128 000 and of 720 for the condensed phase. After description of the test facility, the experimental results are explained and discussed. It is shown that the experimental results are not in a good agreement with the common calculating methods. Taking into account the non-ideal behaviour of the steam/air mixture and the roughness of condensate surface by using a friction factor ξr, all the results could be calculated with an accuracy of ± 20%. This was achived with a modification of the coefficient equation of Gnielinski [1] and by using the equation of Andreussi [2] for the friction factor of a cocurrent annular flow. With respect to one-sided diffusion, the film theory is still applicable. The described method for the determination of local transfer coefficients includes the common calculating method. It represents an extension of the general validity of the film theory.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120132
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  • 193
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    Influence of turbulence on transient premixed flame propagation inside closed vessels (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 226-233 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The explosion behaviour of CH4/air mixtures inside a closed 0.065 m3 spherical and a 1 m3 cylindrical vessel was investigated to determine the effect of turbulence on the structure and propagation rate of transient turbulent flames for different initial turbulence levels generated by 4 ventilators installed inside the equipment. Laser-Doppler and hot wire anemometry were used to measure the turbulent motion. It was found that fairly uniform turbulence could be achieved in the central zones of the vessels and that the RMS-values of flow velocity were proportional to the ventilator speed. The evaluation of burning velocity from the pressure/time records showed that, starting from an initial burning velocity which depends on the initial turbulence level, the flame accelerates as a result of pressure, temperature and turbulence effects. Maximum burning velocity coincides with the inflexion point of the pressure/time curve, and is followed by a rapid deceleration of the flame front. A linear relationship between burning velocity and measured RMS-velocity is recognized in the observed range of RMS-values.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120131
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  • 194
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    Study of mass transfer in a centrifugal film apparatus (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 245-248 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Mass transfer data are presented for absorption of oxygen in a centrifugal film apparatus. The apparatus was designed to exclude the formation of foam by gas dispersion in liquid. Cells and micro-organisms are not subjected to high shear stress. Therefore, this equipment can be applied in fermentation processes. In the present work, experimental data and correlations were obtained on splitting of the liquid film and oxygen absorption into the film through a spiral ridge formed on the conical surface. The performance of the apparatus is found to be equivalent to those of other types of absorbers.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120133
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  • 195
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    Porosity and permeametry at sub-atmospheric pressures (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 255-261 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The Carman-Kozeny equation is applicable in the viscous flow regime but, as the powder becomes finer, this equation fails. The controlling factor is the ratio of the hydraulic diameter to the mean free path of gas molecules (rH/λ) and, as this approaches unity, “slip flow” occurs. This effect increases with (a) increasing fineness, i.e. rH reduced, (b) decreasing porosity, i.e. rH reduced, and (c) decreasing pressure, i.e. λ increased. In order to account for the enhanced flow arising as a result of this failure, a second term is introduced into the equation and this includes an unknown “constant” (δK0/K), the coefficient of slip. It was considered probable that this so-called constant was a function of (rH/λ), and an attempt was made to investigate this relationship.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120135
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  • 196
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    A new load cell for measuring normal and shear stresses (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 318-323 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A special stress measuring device for determining the normal and shear stresses acting on silo walls was developed and tested. The load cell can be used for measuring simultaneously the normal stress as well as the intensity and direction of the shear stress.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120144
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  • 197
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    Heat transfer to liquids and suspensions in agitated narrow vesselsPaper presented by D.-H. Frobese at the “Jahrestreffen der Verfahrensingenieure”, Hannover, September 21 to 23, 1988. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 324-332 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The knowledge of the heat transfer coefficient on the inner side of a heated vessel wall is of the utmost importance for the design of agitated vessels. In the case of large Reynolds numbers, the heat transfer is mainly determined by these numbers whereas, with small Reynolds numbers, the heat transfer is better described by considering the Grashof number. Investigations of heat transfer in agitated narrow vessels have shown that the height/diameter ratio exerts virtually no influence on the heat transfer when multi-impeller stirrers are used. The heat transfer to stirred suspensions can be described by relationships valid for liquids if the characteristic data of the liquid are replaced by those of the suspension and when the solids volume concentration is also taken into account. This relationship allows the heat transfer coefficient to be calculated for given solids volume concentrations of up to 60%.
    Additional Material: 22 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120145
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  • 198
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    Design and analysis of a state observer for the temperature front of a retification columnExtended version of a paper presented by G. Feig at the “Jahrestreffen der Verfahrens-Ingenieure”, Hannover, September 21 to 23, 1988. (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 339-344 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In order to achieve optimal energy-saving, load-dependent operation of rectification columns, development and implementation of model-based control concepts are necessary. This paper reports on the design and step-by-step testing of a state observer for the estimation of two state variables which cannot be measured directly, namely the vapour rate and the location of mass transfer zone (temperature front) in the stripping section of a production column. The procedure is described, and the relevant simulation and operation results are presented and discussed. Initial experience, gained when the concept was put into practical operation, is reported.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120147
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  • 199
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    Directional specific shear-rate measurements in gas-liquid two-phase flow (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 374-378 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Wall shear rate vectors in a bubble column and an airlift-loop reactor were measured using the limiting-current electrodiffusion technique. In connection with a new circular three-segment probe, the magnitudes and directions of shear rates were determined. The results for the bubble column are in good agreement with hot film-anemometry measurements in the same column. Moreover, the spiral flow structure, postulated in the shear-zone model of Franz, has been confirmed. In addition, the measuring technique was used to determine the flow structure in an airlift-loop reactor employed for the cultivation of animal cells. The region above the gas distributor of this fermenter has been identified as critical for mechanical damage to the cells.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120153
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  • 200
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    Electronic Resource
    Effect of transfer on droplet size in liquid-liquid dispersions (1989)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 12 (1989), S. 395-399 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Mean droplet diameter of the dispersed phase in pulsed plate extraction columns was measured for binary and ternary systems. A change in the droplet size in the presence of solute, dependent on such factors as the direction of mass transfer, droplet size in the binary system, radio of diffusion coefficients, viscosity of the continuous phase, interfacial tension and driving force for extraction was observed. Two new empirical correlations of mean droplet sizes in mass transfer conditions are proposed. These correlations have been successfully applied to other extraction columns.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270120156
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