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  • 1990-1994
  • 1985-1989  (884)
  • 1985  (884)
  • Chemical Engineering  (658)
  • Computational Chemistry and Molecular Modeling  (226)
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Material
Years
  • 1990-1994
  • 1985-1989  (884)
Year
Keywords
  • 101
    Electronic Resource
    Electronic Resource
    Announcement (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 663-663 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280513
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  • 102
    Electronic Resource
    Electronic Resource
    Inner projection with and without perturbation theory: The anharmonic oscillator revisited and the quadratic Zeeman effect in ground-state hydrogen (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 665-686 
    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: This paper serves a twofold purpose. First, Löwdin's inner projection in both nonperturbative and perturbative forms is applied to the quartic anharmonic oscillator. Inner projection with perturbation theory yields rational approximations to Brillouin-Wigner-type perturbation expansions. These lower bounds are compared with [N - 1, N] Padé approximants to the Rayleigh-Schrödinger perturbation series for this problem. These Padés are also expressible as the even convergents, w2N, of a Stieltjes-type continued fraction. The latter representation has certain advantages with respect to its Padé counterpart. Inner projection without perturbation theory provides significantly better results than the perturbative version. The application of inner projection techniques to a perturbed hydrogen atom is not straightforward. The usual problems associated with the continuum spectrum of hydrogen are present. By means of a nonunitary “tilting” transformation associated with the Lie group SO(4, 2), these problems may be bypassed. In the SO(4, 2)-reformulated eigenvalue problem, a reinterpretation of the basic variables, as developed by Silverstone and Moats, yields a new Hamiltonian that permits direct use of the inner projection method. This method has been applied to the ground state of the hydrogen atom in a magnetic field, using both four- and eight-dimensional basis manifolds. This represents the first application of inner projection to this problem.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280602
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  • 103
    Electronic Resource
    Electronic Resource
    Quasirelativistic methodsSponosored by the Polish Academy of Sciences, project No. MR.I.5 (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 741-756 
    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 comparative study of quasirelativistic equations used in atomic structure calculations has been performed. A uniform derivation of all the equations is presented, and some of their specific features are discussed in detail. Electron density distributions, orbital energies, and expectation values of rn obtained with different methods are compared with the ones resulting from the Schrödinger and Dirac equations. The most accurate are found to be the equations of Wood and Boring and of Barthelat, Pelissier, and Durand. (They reproduce almost exactly the Dirac electron densities and expectation values.) The simplest, though least accurate, equation is proposed by us. It gives the relativistic energy corrections with about 6% accuracy and retains exactly the form of the nonrelativistic Schródinger equation. Consequently, its application in analytical SCF-CI calculations does not require any additional integral calculation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280609
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  • 104
    Electronic Resource
    Electronic Resource
    Efficient method for computation of representation matrices of the unitary group generators (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 59-70 
    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 representation matrices of the unitary group generators Ek1 are equivalent to the representation matrices of cyclic permutations (k, k ± l, …, l ∓ 1, l). A method is presented for simultaneous computation of matrices corresponding to all different generators at a cost of less than one multiplication per nonzero element. The number of operations necessary for calculation of individual matrices for single generators or for products of two generators is at most proportional to the number of matrix elements of the final matrix. This approach eliminates the need to store the representation matrices in CI calculations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270105
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  • 105
    Electronic Resource
    Electronic Resource
    A theoretical study of C4H5N isomers: Comparison of cyano and isocyano as substituents (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 1-10 
    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 calculations using a 3-21G basis set have been used to optimize geometries for pyrrole, CH3(X)CCH2, CH3(H)CCHX (both cis and trans), c-C3H5X, and CH2CHCH2X, where X is CN and NC. In all the alkenyl derivatives methyl groups are found to adopt the conformation in which the methyl hydrogen eclipses the double bond. 6-31G*∥3-21G level calculations show the alkenyl cyanides to be of similar energy to pyrrole, but the isocyanides are ∼20 kcal mol-1 higher in energy. For both substituents the cyclopropyl derivatives are higher in energy by ∼10 kcal mol-1. At the 6-31G* level ring strain is 27.7 kcal mol-1 for the cyanide and 30.6 kcal mol-1 for the isocyanide. Data on the relative energies of RCN and RNC are compared when R is (i) a saturated hydrocarbon, (ii) an unsaturated hydrocarbon, (iii) an α-carbenium ion, (iv) an allyl cation, and (v) an α-carbanion.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270102
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  • 106
    Electronic Resource
    Electronic Resource
    Information theoretic indices for characterization of chemical structures. By Danail Bonchev Wiley, New York, 1983 (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 103-103 
    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.560270109
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  • 107
    Electronic Resource
    Electronic Resource
    Electronic structure of the peptide linkage. II. A molecular orbital treatment of the electronic spectra of benzohydroxamic acids (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 115-133 
    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 electronic absorption spectra of some benzohydroxamic acids have been analyzed and interpreted using the results of molecular-orbital calculations. Charge density distributions, dipole moments, and the extent of delocalization of the MOS were used to interpret the observed solvent effects. Comparison between the spectra of benzohydroxamic acids and that of simple amides led to conclusions regarding the structural differences between the two classes of compounds.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270203
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  • 108
    Electronic Resource
    Electronic Resource
    Brillouin zone double integrals (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 109-113 
    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 semianalytic scheme is proposed for the evaluation of Brillouin zone (BZ) double integrals such as are met in the evaluation of Compton profiles (CPS) and the angular distribution of annihilation photons (ADAPS) obtained in single-slit positron annihilation experiments. The difficulty that arises due to the jump discontinuities in the momentum density at the generalized Fermi surfaces (FS +HMC), pF = kF + g, where kF is the electron Fermi momentum vector and g is a reciprocal lattice vector, is addressed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270202
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  • 109
    Electronic Resource
    Electronic Resource
    Sur la theorie quantique des equations de hartree-fock dependant du temps. IV. Expression matricielle du tenseur d'hyperpolarisabilité (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 167-171 
    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: Following a paper drawing up a matrix form of the time-dependent Hartree-Fock equations which allow the calculation of the nth harmonic generation, we establish the matrix form of the hyperpolarizability tensor. In case of linear polarization, we show that, if the ground-state orbitals are real, so are the perturbed ones. This involves an easy expression of the hyperpolarizability tensor.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270207
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  • 110
    Electronic Resource
    Electronic Resource
    On a unified treatment of kinetics and diffusion, and a connection to a nonlocal boltzmann equation (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 203-218 
    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: Fick's law of diffusion has been generalized to include kinetic processes, the transport term of the Boltzmann equation, and nonlocal interaction processes. It is shown that the collision interaction term can be obtained by the introduction of a quantum stochastic potential equation. Some approximations of a nonlocal Boltzmann equation can be solved exactly. The solutions can be applied to problems of molecular pattern in biology.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270211
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  • 111
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985) 
    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.560270301
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  • 112
    Electronic Resource
    Electronic Resource
    Kinetic energy functional in hyperspherical coordinates (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 273-280 
    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: Hyperspherical coordinates and a generator coordinate representation are employed to find a simple form of the kinetic energy for a general three-particle problem. An expression is developed for the determination of adiabatic hyperangular states in a local potential using the finite element method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270305
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  • 113
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985) 
    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.560270401
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  • 114
    Electronic Resource
    Electronic Resource
    Local behavior of the kinetic energy in density functional theory (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 393-406 
    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 local behavior of several approximate kinetic energy functionals is analyzed, for the case of free atoms and ions, by comparison with the local kinetic energy of Hartree-Fock theory. The atomic electron densities used are, in all cases, Hartree-Fock electron densities. The kinetic energy functional obtained by the gradient expansion method (with a small number of terms) is, locally, not very accurate, but its integrated value is fortuitously accurate, due to a strong cancellation of errors. Functionals which have the Weizsäcker term tw = (Δ ρ)2/8ρ as a key ingredient are more accurate locally. The explicit incorporation of the shell structure and nonlocal density effects into the kinetic energy functional leads to the best results. The motivation for this work is that only a kinetic energy functional with an accurate local behavior will give good electron densities on solution of the Euler equation derived from it.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270404
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  • 115
    Electronic Resource
    Electronic Resource
    Potential-Derived point-charge model study of electrostatic interaction energies in some hydrogen-bonded systems (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 427-437 
    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: Mulliken's atomic charges (MC) and potential derived (PD) point charges obtained from STO-3G wave functions are used to study the electrostatic interaction energies for a series of representative hydrogenbonded complexes. The results of the above-mentioned models are compared with the more accurate results of segmental multipole moment (SMM) expansion, and it is shown that the PD model is superior to the Mc model. The results of PD model are shown to be well correlated with the results of SMM expansion technique. Results of our calculations using 6-31G and 6-31G** PD charges are also reported here. Electrostatic interaction energies obtained using 6-31G** PD charges are compared with the 6-31G** SCF interaction energies available for the nine hydrogen-bonded dimers of ammonia, water, and hydrogen fluoride and a good con-elation between the two is shown. The interrelationship between the results of different basis sets are also examined for the PD point-charge model. The electrostatic interaction energies obtained using STO-3G PD model are shown to be well correlated to the results of 6-31G and 6-31G** PD models.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270407
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  • 116
    Electronic Resource
    Electronic Resource
    Hartree-Fock calculations on quartet s, p, d, and f states of boron iii (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 475-479 
    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: Hartree-Fock energies are reported for about 20 low-lying quartet states of B III. A comparison with experimental transition wavelengths shows that Hartree-Fock energies can be helpful to rule out erroneous assignments but that, in general, their accuracy is insufficient for definite confirmation of proposed assignments.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270412
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  • 117
    Electronic Resource
    Electronic Resource
    Approximate calculation of lifetimes of resonance states in the continuum from real stabilization graphs (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 495-500 
    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: Simons has previously derived a simple formula for the linewidth Γ of a resonance state in the continuum from real stabilization graphs under the assumption that the energy curves vary almost linearly near the points of avoided crossing. This formula is now rederived without this restricting assumption under the condition that Γ is still small.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270414
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  • 118
    Electronic Resource
    Electronic Resource
    One-Parameter double-zeta atomic functions for the hartree-fock energies of helium isoelectronic sequence (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 559-565 
    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 double-zeta atomic functions are characterized by the nuclear charge z of the two-electron atomic system. The Hartree-Fock total energies and the corresponding orbital energies are calculated using various atomic wave functions for the helium isoelectronic sequence. The expectation values rn of various wave functions are also examined. It is found that the accuracy of our one-parameter double-zeta functions corresponds to the accuracy of the usual five-parameter double-zeta functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270505
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  • 119
    Electronic Resource
    Electronic Resource
    Numerical method for the open-shell restricted hartree-fock density-matrix direct calculation (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 653-664 
    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 computation procedure for direct calculation of the density matrix in the LCAO version of the restricted Hartree-Fock-Roothaan open-shell theory is analyzed. It is proved that the procedure is quadratically convergent and stable to the round-off errors independently of the Fock operator spectrum. The dependence of the limit matrix of the initial matrix is examined.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270603
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  • 120
    Electronic Resource
    Electronic Resource
    The antisymmetrized geminal power approximation to the excitation propagator (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 769-780 
    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 consistent propagator approximation, denoted as the excitation propagator, is introduced. This propagator describes excitations between N-particle states and its approximation has properties required of consistent random phase approximation schemes. Several properties of this propagator are explored when based on a generalized antisymmetrized geminal power wavefunction. How singularities in the metric occur and how to remove them is discussed in detail. The excitation propagator is also contrasted with the principal (polarization) propagator.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270611
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  • 121
    Electronic Resource
    Electronic Resource
    Molecular properties from perturbation theory: A Unified treatment of energy derivatives (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 743-768 
    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 definition of a molecular property as a derivative of the electronic energy with respect to one or more applied perturbations is reviewed. The explicit enumeration of terms entering the derivative formulas is performed by considering in turn the various parameter spaces on which the energy and wave function depend. After deriving general expressions for first, second, and third derivatives for different types of perturbation, the parameter spaces involved in MCSCF and CI cases are identified and used to obtain expressions for the first and second derivatives. An example of an MCSCF third derivative is also given. In addition, the various equation systems defining the perturbed wave functions in each order are derived. Some attention is given to the efficient computer implementation of derivative calculations, and the present work is compared with that of other authors.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270610
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  • 122
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985) 
    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.560280101
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  • 123
    Electronic Resource
    Electronic Resource
    Ab initioMODPOT/VRDDO/MERGE calculations on energetic compounds. IV. Nitrocubanes: Mononitro to octanitro quantum chemical calculations and electrostatic molecular potential contour maps (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 39-59 
    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 MODPOT/VRDDO/MERGE calculations have been carried out for all the different position isomers of nitrocubane from mononitrocubane through octanitrocubane for a perfect symmetrical cubic cubane skeleton and for mononitrocubane through septanitrocubane for the almost cubic experimentally determined cubane skeleton. These calculations were carried out with our own rapid efficient ab initio programs which also incorporate a number of desirable computational strategies for calculations on large molecules. The skeletal total overlap population of the cubane skeleton (a theoretical index we showed years ago to be sensitive and predictive of stability of energetic molecular frameworks) indicates that successive nitration seems to increase the stability of the cubane skeleton. Successive nitration also seems to increase the total overlap population of the C—NO2 bond. There are subtle differences depending on the exact positional isomer for a constant number of nitro groups - but the overall trend is definite. We have also generated electrostatic molecular potential contour (EMPC) maps around these nitrocubanes. These maps are indicative of preferred positions of electrophilic and nucleophilic attack as a function of the number of nitro groups or their positions. These EMPC maps can also indicate, to a first approximation, a limit on how close these molecules may be able to approach each other in a crystal.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280105
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  • 124
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985) 
    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.560280201
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  • 125
    Electronic Resource
    Electronic Resource
    Generalized Dirac identities and explicit relations between the permutational symmetry and the spin operators for systems of identical particles (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 181-202 
    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 well known one-to-one correspondence between the eigenstates of the total spin for a system of spin-½ particles and irreducible representations of the symmetric group with up to two rows in the Young shape is the basis of interesting formal developments in quantum chemistry and in the theory of magnetism. As an explicit manifestation of this correspondence the class operators of the symmetric group are demonstrated to be expressible in terms of the total spin operator. This correspondence does not hold for higher elementary spins. The extension to arbitrary spin is investigated using Schrödinger's generalization of the Dirac identity, which expresses the transpositions in terms of two-particle spin operators. It is shown that additional operators, which for σ = ½ reduce to the total spin operator, are needed for a complete classification. Some aspects of the formalism are developed in detail for σ = 1. In this case a classification identical with that provided by the irreducible representations of the symmetric group is obtained in terms of the eigenstates of two commuting operators, one of which is the total spin operator.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280203
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  • 126
    Electronic Resource
    Electronic Resource
    The relationship between electron densities and the pKa values in a series of methylpyrazines (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 239-244 
    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: Based on the literature values, the pK1 and pK2 for pyrazine and its six methyl derivatives, the correlation with electron density on the nitrogen atoms N1 and N4 was found. The effect of methyl group was proved to be additive. The total electron density, π-electron density, and dipole moments for compounds under study were determined by the CNDO/2-MO method.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280207
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    Effect of hubbard interaction on solitonic excitations in polyacetylene (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 451-457 
    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 studied the effect of Hubbard interaction on solitonic excitations in the polymer trans-polyacetylene. These excitations are modeled using the Su, Schrieffer, and Heeger (SSH) Hamiltonian. Within this framework, we have calculated the full configuration interaction and restricted Hartree-Fock energies of solitonic excitations in trans-polyacetylene chains with 4-10 carbon atoms. These results are extrapolated to longer chains, and it is shown that the correlation energy for these chains approaches 3%. Thus, our calculations provide a justification, hitherto absent, of the accuracy of the Hartree-Fock calculations reported in the literature.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280404
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  • 128
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    Collisional transfer of rovibrational energy from quantum calculations. II. The case of LiH with He (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 499-516 
    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 collisional exchange of energy between He atoms and a strongly polar diatomic, the LiH target, has been studied theoretically over a range of relative energies that had been previously sampled by experiments with molecular beams. The relative importance of the rotational and/or vibrational channels is examined by studying in detail the effect of the interaction via a model potential coupling parameter. The different behavior exhibited by differential cross sections (total and partial inelastic) is also analyzed in terms of the strength and shape of the interaction anisotropy.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280407
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  • 129
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    Ab initio calculations on the barrier to pseudorotation of model 2′-deoxyfuranose and 2′-deoxy-2′-fluorofuranose rings (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 517-523 
    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: Model ring systems 2′-deoxy-2′-fluororibofuranose and deoxyribofuranose have been investigated using ab initio calculations with the 3-21G basis set. The energy barrier to pseudorotation between the N and S states has been evaluated for the three preferred orientations of the (3′)-OH group. Positions of the energy minima and the transition state have been optimized with respect to the (3′)-OH orientation. The barrier to pseudorotation of 2′-deoxy-2′-fluorofuranose is high and asymmetrical (ΔEN→S ≈ 20, ΔEN←S ≈ 8 kJ/mol), whereas the barrier of 2′-deoxyfuranose is lower and almost symmetrical (ΔE ≈ 11-12 kJ/mol). The results obtained show that the preferred configuration of the 2′-deoxy-2′-fluororibo-furanose (N state) is stabilized by an internal O(3′)-H…F interaction in accord with the crystallo-graphic data.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280408
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  • 130
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    Adiabatic SCF potential energy curves relevant to proton-oxygen molecular collisions (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 553-564 
    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 large vibrational inelasticity observed in proton-O2 scattering at collision energies of ∼10.0 eV and for various angular distributions below the rainbow region is examined in terms of SCF adiabatic potential energy surfaces which exhibit strong O2+ “character” within a specific range of relative distances between colliding partners. The possibility for this O2 distortion during encounters with protons to be responsible for the unusually large inelasticity is discussed and the time factors that are likely to play an important role during the dynamics are also considered and analyzed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280502
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  • 131
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    Overlap integrals for atom-metal surface interactions (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 631-639 
    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: Atom-metal surface overlap integrals are of utmost importance in surface energy calculations. Direct numerical evaluation of these triple integrals can be very time-consuming. However, we have developed an exact algebraic expression, where formulas for the coefficients are given for both the general case and the special case where the parallel wave vector is zero. Some numerical examples of the overlap for H on Al are given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280509
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  • 132
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    The hydrogen molecule for a two-dimensional system (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 661-661 
    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.560280512
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  • 133
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    Orbital correlation diagrams based on multiconfigurational variation of moments I. Theory (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 691-701 
    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 multiconfigurational variation of moments (MCM) is presented to determine correlated orbital energies. Appropriate multiconfigurational one-particle operators are introduced starting for closed-shell systems from the restricted Hartree-Fock (RHF) scheme and for open-shell system from the unrestricted Hartree-Fock (UHF) scheme. The advantage of these operators is the linear form of the correlation energy in the configuration interaction (CI) coefficients. They obey HF analogous pseudoeigenvalue equations and are therefore a generalization of the HF operator. In principle, the scheme can be extended to a multiconfiguration self-consistent field (MCSCF) procedure for moments. In contrast to the SCF formalism they allow an orbital description of degeneracy and quasidegeneracy of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital. With these operators, funnels of thermally forbidden Woodward-Hoffman reactions, as well as dissociations, can be described in a physically meaningful fashion by orbitalcorrelation diagrams.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280604
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  • 134
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    Molecular-orbital treatment of some heterocycles with three hetero-atoms and their benzo-derivatives (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 731-740 
    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: Molecular-orbital calculations, using the INDO procedures, were carried out on the tautomers of 1, 2, 4-triazole and its benzo-derivative as well as on 1, 2, 5-oxadiazole and its benzo-derivative. Calculations of the transition energy as well as the dipole moment helped to predict the predominant tautomer in an equilibrium mixture. The correspondence between the calculated and observed data is satisfactory. The results of calculations indicated some differences in the electronic structures of the tautomers of a compound.
    Additional Material: 9 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560280608
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  • 135
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    Theoretical investigations of the electronic states of porphyrins. III. Low-lying electronic states of porphinatoiron(II) (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 773-796 
    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 configuration interaction calculations are reported on the lowest quintet, triplet, and singlet states of FeII(P). Due to the large number of states found, a catalog of the low-lying states is presented. Novel triplet and quintet charge-transfer states are reported as low as 1.3 eV. These states are d5 (S = 5/2) on the iron low-spin-coupled to the radical anion excited porphyrin ring (S = 1/2 or 3/2). Oscillator strengths originating from each of three low-energy triplet states are reported.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280611
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  • 136
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    Length dependence of the optical transition energies of the exactly solvable Hubbard model for linear polyenes (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 581-591 
    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: Some accurate results on the length dependence of the excitation energies from the ground state to ionic excited states in the Hubbard model of linear polyenes are obtained based on the method of Lieb and Wu. To this end, it is first shown that singly ionic excited states with “plus” alternancy symmetry in the Hubbard model are described by the wave functions in which the two electron operator [∑n=1N(-)nCnα+Cnβ+] is acted on (N - 2)-electron covalent eigenstates. Then by solving the Lieb-Wu equations the exact excitation energies of the lowest ionic state, which corresponds to the E1+ state in this model, are calculated for systems with up to 50 electrons. The result, together with a correction for the end effect, indicates that the excitation energies do not decrease as 1/N but converge to the limiting value more rapidly when the number of electrons N becomes large.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280505
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  • 137
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    Symmetry aspects of diatomics-in-molecules (DIM) calculations: Construction of spin-adapted bases (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 593-601 
    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 procedure for construction of spin-adapted DIM bases is described. The procedure is based on the direct diagonalization approach, is quite general, and seems to be especially suited for computer implementation. The structure of the bases obtained by the procedure appears to be favorable for performing symmetry operations necessary in setting up the Hamiltonian matrices in semiempirical applications of the DIM method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280506
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  • 138
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    The role of d orbitals in tetrahedral hybrid orbitals of oxy-ions (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 641-648 
    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 hybrid orbitals of tetrahedral oxy-ions containing some d character have been calculated by maximum overlap method. The d characters of hybrid orbitals increase in the order of SiO44-, PO43-, SO42-, ClO4-, and decrease in order of GeO44-, AsO43-, SeO42-, BrO4-. The bond strengths are also obtained for these ions. The hybrid Orbital of VO43-, CrO42-, and MnO4- are of the type d3s as the result of calculation.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280510
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  • 139
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    Char attrition during the batch fluidized bed combustion of a coal (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 812-820 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Batchwise fluidized bed combustion of a coal has been carried out to investigate the generation of elutriable carbon fines by attrition of the burning char, Differences between the purely mechanical attrition and the combustion-assisted attrition of the char have been outlined. The time required to “activate” the char surface as regards attrition explains certain features of carbon elutriation curves. Attrition rate constants determined from these curves are compared with those previously found by continuous fluidized combustion of the same coal.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310517
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  • 140
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    Activity coefficients for binary and multicomponent liquid mixtures from unary property model for Wilson parameters (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 821-825 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A model has been developed for prediction of Wilson parameters from single component properties. Activity coefficients and VLE data for miscible binary or multicomponent systems can be calculated from the standard form of the Wilson equation using these properties. The major advantage of this model is that experimental determinations of binary data are not required. Relevant properties for a fairly large number of chemical species have been provided. This method has been compared with UNIFAC, which is generally used for prediction of activity coefficients and has been found to give comparable results with considerably less computational effort.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310518
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  • 141
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    Thermal resistance models of packed-bed effective heat transfer parameters (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 826-834 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Simple thermal resistance models of packed-bed heat transfer can be used to derive predictive formulas for the effective axial and radial thermal conductivities and apparent wall heat transfer coefficient. In particular, the behavior of the heat transfer parameters over the entire range of Reynolds number can be explained by considering the two asymptotic cases of low Re (solid phase dominant) and high Re (fluid phase dominant).
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310519
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  • 142
    Electronic Resource
    Electronic Resource
    Solids mixing in an expanded top fluid bed (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 835-841 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This study investigated solids mixing of a group A fine powder in a 0.15 m ID expanded top fluid bed with a ferromagnetic tracer. The superficial gas velocity was raised from 0.075 to 1.1 m/s, causing the bed to go through bubbling, slugging, and turbulent fluidization regimes. A countercurrent flow model described the data well at low gas velocities. The bed assumed a more homogeneous appearance at higher gas velocities; a one-dimensional axial dispersion model was used to correlate the data. Axial dispersion coefficients increased with gas velocity. The data agree well with literature data for low gas velocities.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310520
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  • 143
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    Isothermal steady spinning of an oldroyd fluid B (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 857-859 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310523
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  • 144
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    Heat and mass transfer in water-laden sandstone: Microwave heating (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 842-848 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Our previous theoretical model was extended to predict the heat and mass transfer phenomena in microwave-heated porous materials. A water-filled sandstone was heated in microwaves and its drying rates and temperature profiles were measured. Predictions agree well with observations. Besides moisture loss rates and temperature profiles, the model also predicts local moisture content, gas densities, and pressure. These latter quantities were not measured in our work, but are of interest since they reveal the basic mechanisms of heat and mass transfer in internally heated porous media.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310521
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  • 145
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    The oxidation of carbonaceous residue dispersed in porous retorted oil shale (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 860-862 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310524
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  • 146
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    Density of an equimolar mixture of ethane and methyl chloride (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 849-856 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: We have measured the density of an equimolar gas mixture of C2H6-CH3Cl between 323.15 and 473.15 K at pressures to 14.0 MPa. Interaction second virial coefficients and dew-point pressures are extracted from the measurements. Intermolecular force constants for the Lennard-Jones and Stockmayer models are determined optimally for like and unlike pair interactions. Recent methods of prediction for second virial coefficients, both pure and interaction, are tested against experiment.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310522
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  • 147
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    Computational fluid mechanics and heat transfer. By Dale A. Anderson, John C. Tannehill, and Richard H. Pletcher, McGraw-Hill, 1984, 599 + ix pp., $39.95 (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 878-878 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310531
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  • 148
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    Masthead (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985) 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310601
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  • 149
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    Dynamic modeling of emulsion polymerization reactors (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 881-889 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This paper is a survey of recent published works on the dynamic and steady state modeling of emulsion homo- and copolymerization in batch, semicontinuous, and continuous latex reactors. Contributions to our understanding of diffusion-controlled termination and propagation reactions, molecular weight, long chain branching and crosslinking development, polymer particle nucleation, and of the dynamics of continuous emulsion polymerization are critically reviewed.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310602
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  • 150
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    Interfacial drag and film height for vertical annular flow (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 895-902 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: New measurements are presented for film height and pressure drop for vertical gas-liquid annular flows. Improved methods for predicting the film height and interfacial friction factor are developed for situations in which the liquid film flow rate is known.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310604
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  • 151
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    The diffusivity of potassium chloride and sodium chloride in concentrated, saturated, and supersaturated aqueous solutions (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 890-894 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The diffusion coefficients of potassium chloride and sodium chloride were measured in concentrated, saturated, and supersaturated solutions at 25°C employing Gouy interferometry. The results indicate a maximum in the diffusivity vs. concentration curve near saturation followed by a rapid decline in diffusivity toward zero with increasing concentration in the supersaturated region. This behavior supports the idea that the diffusion coefficient approaches zero at the spinodal concentration. The data were successfully correlated by modifying an empirical activity coefficient equation (Robinson and Stokes, 1955) to account for molecular cluster effects and employing the calculated activity coefficients along with a predictive equation for diffusivity in electrolytes (Robinson and Stokes, 1955).
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310603
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  • 152
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    Foam stability: The effect of surface rheological properties on the lamella rupture (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1041-1043 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310623
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  • 153
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    Discrete cell model of fixed-bed adsorbers with rectangular adsorption isotherms (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1329-1337 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Adsorption of organics inot activated carbon particles within a fixed-bed adsorber is modeled using the concept of mixing cells. The adsorption isotherm of these organics is taken to be rectangular because of the commonly observed strong affinity of organics into activated carbons. The model equations are solved by a singular perturbation method, and this results in a graphical procedure similar to that of McCabe and Thiele used in distillation column design. Such a graphical procedure provides a quick means to determine the adsorbate profiles along the adsorber for a given time and also the breakthrough curve, which reflects the performance of the adsorber.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690310812
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    Heat and mass transfer in water-laden sandstone: Convective heating (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1338-1348 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A theoretical model was developed to predict the heat and mass transfer phenomena in porous materials. A water-filled sandstone was heated in a convective oven and its water loss rates and temperature profiles were compared with theoretical results. In addition to local temperatures, moisture content, gas densities and pressure, this model also predicts the fluid flow pattern in the heated sample.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310813
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  • 155
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    Liquid holdup and heat transfer coefficient in liquid-solid and three-phase fluidized beds (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1504-1509 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Liquid holdups and wall-to-bed heat transfer coefficients in three-phase fluidized beds with glass beads and cylindrical γ-alumina particles were determined experimentally. It was found that the product of heat transfer coefficient and liquid holdup in three-phase fludized beds is equal to that in corresponding liquid-solid fluidized beds. A generalized correlation equation for heat transfer coefficients in both liquid-solid and three-phase fluidized beds was proposed based on the above relationship.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310913
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  • 156
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    Tracer diffusion of aromatic hydrocarbons in liquid cyclohexane up to its critical temperature (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1510-1515 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Tracer diffusion coefficients in liquid cyclohexane of benzene, toluene, p-xylene, mesitylene, naphthalene, and phenanthrene have been determined from 298.2 to 523.2 K (TR = 0.54 ∼ 0.95) using the Taylor dispersion method. Positive deviations from the Arrhenius relationship are observed as the critical temperature is approached, but a rough-hard-sphere theory is found to be adequate for describing the data across the entire temperature range. On the basis of the computer simulation results for hard-sphere fluids, correlations involving solute and solvent critical volumes and their molecular weights have also been developed for practical applications. Tracer diffusivities in supercritical carbon dioxide are also adequately represented by the proposed correlation, as the fluid density is not far removed from that of liquid carbon dioxide.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310914
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  • 157
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    Deterministic variability analysis for intermediate storage in noncontinuous processes. Part I: Allowability conditions (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1516-1527 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Noncontinuous processes involving batch and semicontinuous processing operations are typically subject to significant levels of process parameter variations. Intermediate storage is commonly used to mitigate the effects of these variations. A taxonomy and analysis is presented of the various types of parameter variations: elementary and composite, single and multiple, homogeneous and mixed, overlapping and nonoverlapping. Sufficient conditions are developed which insure that continuity of periodic operation can be maintained in the presence of these various types of process variations. These conditions serve as the basis of storage sizing procedures developed in the companion paper.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310915
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  • 158
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    The relative contribution of pore volume diffusion and surface diffusion to mass transfer in capillaries and porous media (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 863-864 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310525
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  • 159
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    Contact nucleation from aqueous potash alum solutions (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 865-867 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310526
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  • 160
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    Theoretical prediction of heterogeneous one-dimensional heat transfer coefficients for fixed-bed reactors (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 868-870 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310527
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  • 161
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    Efficient modeling of time-dependent, maldistributed flow in packed beds (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 871-873 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310528
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  • 162
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    Rapid hydropyrolysis of softening coal particles - A modeling study. Part II: Model predictions and comparison with experimental results (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 912-917 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The mathematical model described in Part I is applied to predict CH4 and tar yields in rapid hydropyrolysis of softening coal particles. Predicted effects of pressure and particle size agree with trends previously measured in a screen heater apparatus.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310606
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  • 163
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    Catalysis and synergism in the reduction smelting of lead sulfide with carbon and lime (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 918-926 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The catalyzed direct reduction of lead sulfide with carbon and lime was investigated at several temperatures and under two different inert gas atmospheres. The catalyzed reduction kinetics were determined both with a nitrogen atmosphere and a helium-rich helium-nitrogen atmosphere. The reduction kinetics under the latter were decidedly superior to those under the former. The differences were interpreted in terms of faster diffusion rates in a helium medium and synergistic effects. The catalyst used was a ternay eutectic mixture (K, Li, Na)2CO3, which amounted to 2.5 wt. % of the PbS:4CaO:4C reaction mixture.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310607
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  • 164
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    The role of zeolite pore structure during deactivation by coking (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 927-934 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Residues accumulating within the cavities of a small-pore zeolite, isolated by extraction, are composed of a series of aromatics up to a distinct cutoff at pyrene. Similar analysis of partiall-regenerated catalyst reveal pathways by which residue oxidation can occur and pathways by which these residues can participate during methanol decomposition.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310608
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  • 165
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    Multiplicity in continuous MSMPR crystallizers. Part I: Concentration multiplicity in an isothermal crystallizer (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1121-1127 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A theory for the identification of criteria within which a continuous isothermal mixed-suspension, mixed-product removal (MSMPR) crystallizer can exhibit concentration multiplicity (i.e., multiple steady states) is developed. Power law growth and power law magma-dependent nucleation kinetic models are used to describe the crystallization kinetics. Applications to specific cases together with figures delineating regions of multiplicity are presented. The stability of these steady states is analyzed by using small perturbations around the steady state. Growth ratedispersion is shown to be unimportant in establishing this concentration multiplicity.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310710
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  • 166
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    The role of porosity in filtration. Part X: Deposition of compressible cakes on external radial surfaces (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1241-1248 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The theory of deposition of compressible, particulate beds on cyclindrical surfaces is developed for both constant-pressure and constant-rate filtration. Radial flow is encountered in tubular filters and in both filtering and sedimenting centrifuges. It differs mathematically from filtration on planar surfaces in the manner in which the frictional drag balance on the particle structure is coupled with Darcy's equation.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310803
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  • 167
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    Representation of deviation from ideality in concentrated aqueous solutions of electrolytes using a mean spherical approximation molecular model (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1233-1240 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A semiempirical expression for the Helmholtz energy of mixed electrolyte solutions in solvents mixtures is obtained from the solution of the mean spherical approximation given by Planche and Renon (1981) for a nonprimitive model of interactions. A consistent set of analytical equations for the related thermodynamic properties was further derived and used to represent osmotic coefficient data of strong aqueous electrolytes at 25°C. Data correlation was performed on more than 80 systems up to a 6 M molality using generally one adjustable parameter for each single electrolyte; from these parameters the properties of mixtures can be calculated in a predictive manner without additional parameters.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310802
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  • 168
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    Relation of oil yield to the structure of the thermal wave in the combustion processing of oil shale (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1263-1274 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The combustion retorting of oil shale is analyzed. By using coordinate systems moving at the same velocity as reaction zones, a model is obtained for the fully developed thermal wave which would exist after the wave has progressed a sufficient distance into the bed. Of particular interest is the interpretation of oil yield in terms of the structure of the wave and of operating variables.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310805
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  • 169
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    Hydrodynamic simulation of periodic cycled plate columns (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1275-1287 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A mathematical model of the hydrodynamic processes occurring in a periodic cycled plate column is developed and experimentally confirmed. The model is applied to the prediction of the holdup distribution and the investigation of hydrodynamic problems. An effective manifold arrangement is proposed to minimize the uneven liquid draining encountered in previous experimental studies.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310806
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  • 170
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    Chemical kinetics of the reaction of carbon dioxide with ethanolamines in nonaqueous solvents (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1297-1303 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The kinetics of the reaction of carbon dioxide with mono- and diethanolamine in such nonaqueous solvents as methanol, ethanol, and 2-propanol and in water were studied using a stirred tank absorber with a plane gas-liquid interface at 303 K. The reaction was found to be of first order with respect to carbon dioxide for every solvent. The order of reaction with respect to ethanolamine was found to be unity only for an aqueous solution of monoethanolamine and for the other solutions, ranged from 1.4 to 2, depending on the solvent species. The reaction order was increased in the order of water, methanol, ethanol, and 2-propanol. The variation of the reaction order with the solvent species could be explained in terms of a reaction scheme via a zwitterion. Almost linear dependence of the logarithm of the reaction rate constant on the solubility parameter of the solvent was derived.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310808
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  • 171
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    Non-fickian diffusion through polymer films (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 874-876 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310529
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  • 172
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    Equilibrium properties of fluids and fluid mixtures. By Aleksander Kreglewski, Texas A&M University Press, 1984, 253 + xxi pp (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 878-878 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310530
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  • 173
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    Rapid hydropyrolysis of softening coal particles - A modeling study. Part I: Model formulation and parameter values (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 903-911 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A mathematical model is developed for rapid hydropyrolysis of softening coal particles. It is aimed to represent previously measured effects of pressure and particle size on product yields. The model includes a global chemical reaction scheme combined with diffusional transport of hydrogen dependent on the transient physical properties of the coal. Model predictions are compared with experimental data in a companion paper.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690310605
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  • 174
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    Mathematical modeling of catalytic converter lightoff. Part II: Model verification by engine-dynamometer experiments (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 935-942 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A transient mathematical model has been developed which describes the behavior of packed-bed catalytic converters during warmup. Model predictions agree very well with the results of engine-dynamometer experiments for three Pt-alumina catalysts of widely different properties, thus demonstrating the validity of the model.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310609
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  • 175
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    Porosity effects on catalytic char oxidation. Part I: A catalyst deposition model (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 957-964 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Six char samples generated from two coals were impregnated by solutions with different concentrations of Na2CO3 and /or K2CO3. The catalyst solution penetration was studied, the catalyst uptake was measured, and the effects of impregnation on the char pore structure were determined experimentally. The results indicate that the impregnated catalysts reside only on particle exteriors without significant penetration. The overall rate of reaction is therfore the combination of catalytic reaction on particle exteriors and noncatalytic reaction on the pore surfaces inside the particle. A kinetic model is presented that takes these findings into account.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310612
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  • 176
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    Effects of surface viscosities on the stability of a draining plane parallel liquid film as a small bubble approaches a liquid-gas interface (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 950-956 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: When a small bubble is driven through a liquid phase to a liquid-gas interface, a thin liquid film forms between them and drains until an instability forms and coalescence occurs. Following Lin and Slattery (1982b), Chen et al. (1984) and Hahn et al. (1985) analyzed this process, neglecting the effects of electrostatic forces and of the surface viscosities. Here we extend their theory to include the effects of the surface viscosities. We employ a modification of the development by Barber and Hartland (1976; Flumerfelt et al., 1982) for a draining film bounded by parallel planes.For a large intermediate range of the surface viscosities, the coalescence time is a strong function of these parameters. Inclusion of the surface viscosities acts to moderate or even reverse trends previously established for the dependence of the coalescence time on the bubble radius, the viscosity of the film liquid, the interfacial tension, the strength of the London-van der Waals forces, and the density difference between the two phases.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690310611
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  • 177
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    Porosity effects on catalytic char oxidation. Part II: Experimental results (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 965-972 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Oxidation rates of Na2CO3- and K2CO3-impregnated char samples were measured in an isothermal kinetic control regime. The results were analyzed by a previously developed model to extract the intrinsic catalytic reactivities, freed from superimposed noncatalytic and structural effects. Although the overall catalyzed rates are only several times greater than their uncatalyzed counterparts, the intrinsic catalytic rates were found to be four orders of magnitude greater. The results further indicate that the function of the catalyst is to increase the number of active sites without affecting the activation energy. The overall reaction kinetics are demonstrated to contain the combined contributions of both catalytic and noncatalytic reactions, and in this context the effects of multiple catalysts as well as of the pore structure development during reaction can be understood and interpreted.
    Additional Material: 11 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690310613
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  • 178
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    Effect of pore structure on char oxidation kinetics (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 973-981 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Prior studies have demonstrated that char gasification rates vary with conversion, showing a maximum at an intermediate level. In this work experimentally determined char-air reaction rates and corresponding pore structures are compared to assess the applicability of a previously proposed random pore model and to extract pertinent chemical and physical parameters. Results on six different chars are presented and analyzed to obtain structure parameters, intrinsic kinetics, and activation energies. Agreement between two independent evaluations of the structure parameters demonstrates the degree of applicability of the random pore model and supports the view that rate variations with conversion are controlled by pore structural changes, even though overall rates also include contributions of intrinsic reactivity.
    Additional Material: 17 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690310614
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  • 179
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    Stochastic modeling of a fluidized-bed reactor (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 992-998 
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    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In this work dispersive mixing and chemical reactions are treated simultaneously by resorting to the theory of stochastic processes. A fluidized-bed reactor is modeled by discretizing it into ideally stirred tanks of various sizes corresponding to bubble, cloud, and emulsion phases. All parameters in the model are correlated with known or experimentally obtainable quantities. Examples using a complex chemical reaction are given to demonstrate the applicability of the approach.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/aic.690310616
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  • 180
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    Adsorption of gaseous hydrocarbons on activated carbon: Characteristic kinetic curve (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 982-991 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The internal diffusion coefficients, Di, of pure methane, ethane and ethylene as well as some of their binary and ternary mixtures, have been calculated at 20°C for solid particles of a commercial activated carbon. It has been observed that the contribution of the surface migration mechanism to the global mass transfer process inside the adsorbent particles can be as much as 70-80%. Values for the surface migration coefficient Ds have also been calculated from the relation Di = Dg + KDs, where K is a dimensionless mean slope factor. Values found for both coefficients are of the same order of magnitude as those reported in the literature for similar systems.All the values for the internal diffusion coefficients of these pure components and their mixtures fit into a single correlation curve, the characteristic kinetic curve of the adsorbent.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310615
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  • 181
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    A model for pressure drop in two-phase gas-liquid downflow through packed columns (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1010-1018 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The nature of the interaction between the flowing phases in a cocurrent gas-liquid downflow through packed beds depends on the type of the flow regime. The interaction is poor and geometric in nature in gas-continuous flow and becomes high and dynamic in pulse flow due to gas dispersion, acceleration, and mixing of the liquid in the pulses. Models to calculate pressure drop in each of the flow regimes are presented, taking into account the respective interactions. Experimental data on pressure drops and liquid holdups were measured in gas-continuous flow for 3 mm glass spheres and 6 mm Raschig rings. An air-water system is used. The literature data on pressure drops and the experimental data, covering liquid velocities from 0.001 m/s to 0.029 m/s and gas velocities from 0.097 m/s to 2 m/s, were compared with the calculated values. It was found that the pressure drop due to dynamic interaction can be as low as 10% and as much as 80% of the total pressure drop for the data examined in this work. An empirical correlation for holdup in gas-continuous flow is given for Rashig rings.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310618
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  • 182
    Electronic Resource
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    Incipient fluidization condition for a centrifugal fluidized bed (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 999-1009 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A model has been proposed for the condition of incipient fluidization in a centrifugal fluidized bed. The model is based on the balance between the overall forces, including the centrifugal and fluid frictional forces, exerted on the fluidized particles and the overall effective weight of the particles. Equations have been derived from the model for predicting the critical fluidizing velocity and the maximum pressure differential (or pressure drop) through the centrifugal bed. A series of experiments was carried out with different solid particles, bed rotational speeds, and bed heights. The resultant data for the critical fluidizing velocity and the maximum pressure drop of the bed indicate that the proposed model is valid and the derived equations are of practical use.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310617
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  • 183
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    On dense phase voidage and bubble size in high pressure fluidized beds of fine powders (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1019-1028 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Dense phase voidage, εD, dense phase superficial gas velocity, uDo, and absolute bubble rise velocity, uB, were measured at pressures up to 8300 kPa in a pilot-scale, fluidized bed of Group A and boundary Group A/B powders. The mean equivalent bubble diameter, db, near the top of the bed was inferred from uB, and known bed operating conditions. Increased pressure at fixed superficial gas velocity, uo, increased εD and uDo and decreased db for Group A powders. The marked decrease in inferred maximum bubble size, dbmax' with increased pressure could not be explained by a decrease in gas contributing to bubble flow, uBo, but rather appeared to be the result of a bubble instability phenomenon limiting bubble growth.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310619
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  • 184
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    An integral approximation formula for kinetic analysis of nonisothermal TGA data (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1036-1038 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310621
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  • 185
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    Shortcut evaluation of ΔT and QΔT for the synthesis of heat integrated distillation sequences (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1039-1040 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310622
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  • 186
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    Downstream boundary conditions for vertical jets (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1044-1046 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310624
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  • 187
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    Electronic Resource
    Devolatilization and tar production in a bituminous lump coal (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1047-1050 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310625
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  • 188
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    Computational analysis of polymer processing. Edited by JRA Pearson and S.M. Richardson, Elsevier Science Publishing Co., 1983, 343 pp., $66.75 (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1051-1051 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310626
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  • 189
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    Electronic Resource
    Modeling and identification of dynamic systems. By N.K. Sinha and B. Kuszta, Van Nostrand Reinhold, 1983, 334 pp., $32.50 (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1051-1052 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310628
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  • 190
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    Letters to the editor (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1053-1054 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310629
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  • 191
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    The role of a broadly-based journal (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1057-1057 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310702
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  • 192
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    Solid-liquid mass transfer in packed beds with cocurrent gas-liquid downflow (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1059-1068 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Local instantaneous solid-liquid mass transfer coefficients were measured in two-phase gas-liquid downflow through packed columns for 3 × 3 mm and 6 × 6 mm cylinders. An electrochemical technique was used. Liquid flow rates from 3.0 to 26.6 kg/m2·s and gas flow rates from 0.07 to 1.16 kg/m2·s covered the gas-continuous, ripple, and pulse flow regimes. Time-averaged mass transfer coefficients in trickle flow and in pulse flow for the pulse proper and the base (outside the pulse) were found to increase with increasing gas and liquid rates. Correlations are presented in terms of liquid phase Reynolds numbers and in terms of Kolmogoroff numbers. The mass transfer coefficients in the pulse were found to correspond closely to the coefficients that would be attained in the dispersed bubble flow regime.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310703
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  • 193
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    Electronic Resource
    Adsorption equilibrium constants and intraparticle diffusivities in molecular sieves by tracer-pulse chromatography (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1077-1085 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A perturbation chromatography technique using radiotracer gases has been developed to determine the adsorption equilibrium constants and diffusivities in molecular sieves. The ethane and ethylene 13X molecular sieve systems were studied in regions of high concentration. The data obtained by this technique are shown to be in agreement with equilibrium data obtained by static methods and with kinetic data obtained by adsorption uptake and chromatographic methods, but not with kinetic data obtained using NMR techniques. The tracer-pulse chromatographic technique is much more efficient for obtaining gas adsorption equilibria and intraparticle diffusivities and is considerably easier to adapt to wide pressure and temperature ranges than the conventional methods.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310705
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  • 194
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    Electronic Resource
    Surface phenomena and mass transfer interactions in liquid-liquid systems (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1069-1076 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The surface dynamics of pendant aqueous droplets forming at a submerged nozzle in an immiscible organic solvent have been studied using a novel laser-activated photochromic tracer technique. This enabled a small element of surface to be labeled so that its subsequent history could be recorded photographically.Results for aqueous droplets forming in toluene in the absence of any mass transfer indicated only a slow interfacial circulation from the front to the rear, and there was no indication of any surface renewal as a result of hydrodynamic flow even at nozzle Reynolds numbers as high as 300. By contrast, the introduction of any one of a number of organic solutes into the toluene phase led to sporadic Marangoni-type interfacial disturbances, which in turn resulted in rapid replacement of elements of the droplet surface. It is proposed that renewal of the droplet surface is dependent on solute diffusion in the present instance and that the processes of surface renewal and mass transfer are likely to be interactive.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310704
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  • 195
    Electronic Resource
    Electronic Resource
    A generalized methodology for estimating minimum fluidization velocity at elevated pressure and temperature (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1086-1092 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A generalized methodology for estimating minimum fluidization velocity at elevated pressure and temperature was developed on the basis of a general correlation for pressure drop through fixed beds of spherical particles proposed by Barnea and Mizrahi (1973) and extended by Barnea and Mednick (1975). Comparison with experimental results shows good agreement.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310706
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  • 196
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    Electronic Resource
    A study of inertial effects in granular bed filtration (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1093-1104 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The filtration efficiency of a granular bed filter was investigated in the domain where inertial effects are dominant. A filtration model predicting single sphere and total bed efficiencies based on trajectory calculations of dust particles in the voids of the granular bed was developed. The model uses the flow field in a bed of spheres arranged in a body-centered cubic array for which the filtration efficiency was found to be a function of a modified Stokes number defined by St′ = St × F where the function F depends only on the Reynolds number. The value of the function F can be found experimentally or predicted from the Ergun correlation to be F = 1 + 0.0157 Re. The filtration efficiency calculated using the model agrees well with experimental results obtained in beds of dense cubic packing of spheres especially at relatively low Reynolds numbers (Re 〈 200) and relatively high Stokes numbers (St′ 〉 0.01). The prediction of the theoretical model also agrees well with experimental data for randomly packed beds at low porosities and low Reynolds numbes.
    Additional Material: 20 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310707
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  • 197
    Electronic Resource
    Electronic Resource
    Cold flow mixing rates in confined, recirculating coaxial jets with angular secondary injection (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1105-1112 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The mixing of gases and particles in confined, coaxial jets with angular secondary steam injection into suddenly expanded mixing chambers was studied. The effects of secondary stream injection angle, mixing chamber diameter and length, primary jet solids loadings, particle size, and secondary stream velocity on particle and gas mixing rates were determined. Gas mixing was much faster than particle mixing. Angular secondary injection significantly increased the initial gas and particle mixing rates but had little effect on the overall length of duct needed for complete mixing. The effects on initial gas mixing rate of combined angular secondary injection and increased secondary velocity were additive.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310708
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  • 198
    Electronic Resource
    Electronic Resource
    Turbulent flow in stirred tanks. Part I: Turbulent flow in the turbine impeller region (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1113-1120 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The concept of the trailing vortex introduced by van't Riet and Smith (1975) is used for evaluation of the mean velocity and intensity of periodic velocity fluctuations in the turbine impeller discharge flow. From the analysis of forces acting on the trailing vortex, it follows that geometric similarity in the impeller discharge flow can be expected for the Reynolds number range Re ε 〈1.5 × 104; 9.0 × 104〉 and for the radial distance up to one-tenth of the impeller diameter. The calculated profiles of mean velocity and intensity of periodic velocity fluctuations agree with published data and permit the declaration of boundary conditions for the impeller discharge flow for numerical modeling of turbulent fluid flow in turbine impeller agitated tanks.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310709
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  • 199
    Electronic Resource
    Electronic Resource
    Multiplicity in continuous MSMPR crystallizers. Part II: Temperature multiplicity in a cooling crystallizer (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1128-1135 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This paper demonstrates the application of the theory of temperature multiplicity to the continuous mixed-suspension, mixed-product removal (MSMPR) cooling crystallizer as described by the coupled solute and energy balances along with the associated population balance transformed into moment equations. Exact uniqueness and multiplicity criteria are developed. Applications to specific cases together with diagrams depicting the effects of the important variables on the regions of multiplicity and uniqueness are presented.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310711
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  • 200
    Electronic Resource
    Electronic Resource
    Continuous thermodynamics of multicomponent systems (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 1136-1148 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Based on a continuous distribution function instead of the mole fractions of individual components, a consistent building of continuous thermodynamics is presented. It may be favorably used in all cases where there are a large number of very similar chemical species such as in polymers, in heavy petroleum fractions, or in coal-derived liquids.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310712
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