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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 377-392 
    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: Density functional theory is a form of many body theory that maps the problem onto an equivalent single particle-like system by limiting to the ground state (or some limited ensemble). So it should be surprising that this ground state theory could have any relevance whatsoever to the excitation properties of a material, and yet it does when used carefully! However, the most interesting materials involve active orbitals that are at least partially localized in space, and this has profound effects both on the ground state and the excitation spectrum. My long term interest is in Ce and actinide compounds, where the popular concerns are mixed valence, heavy fermions, and the various forms of magnetic transitions. Band structure calculations can give a great deal of information concerning the mechanisms and degree of the localization as will be shown by examples using the Ce and U Ll2 structured materials and the Ce cubic Laves phase materials. There are some difficulties due to an incomplete knowledge of the functions involved that causes an underestimate of the local character. This will be illustrated and discussed.
    Additional Material: 3 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 1088-1098 
    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 restricted diffusion model is developed to study the immobilization of enzyme in porous solid supports. Simulation studies have been carried out for various combinations of process variables and parameters of the immobilization system. The model has also been used to develop a method for estimating the intrinsic rate constant of immobilization when enzyme diffusion into the support is restricted. Results of experiments in which glucose oxidase was immobilized in porous glass supports are consistent with model simulations.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 1716-1725 
    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 perturbed anisotropic chain theory (PACT) developed by Vimalchand and Donohue has been generalized to treat pure fluids that associate through hydrogen bonding, as well as mixtures of one associating component and several diluents. Using an approach similar to that of Heidemann and Prausnitz, a closed-form equation of state has been derived. It is applicable to simple as well as complex molecules at both gas and liquidlike densities and takes into account dipole and/or quadrupole moments. Molecular parameters were obtained by fitting the equation to experimental liquid density and vapor pressure data.
    Additional Material: 9 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 1067-1078 
    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 low-order modeling technique for separation processes is developed by considering a staged column as a compartment system in which a number of stage are lumped to form an equivalent stage. This method leads to low-order models of separation processes directly and without linearization. Moreover, the resulting models have state variables and parameters that are physically significant. In contrast to alternative model reduction methods, compartmental analysis guarantees preservation of both material balances and steady states for arbitrary changes in the input variables.A comparison of compartmental analysis to a recently proposed technique based on orthogonal collocation, both methods incorporating an equimolal overflow assumption, shows the efficiency and robustness of the compartmental method.
    Additional Material: 12 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 1532-1545 
    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 isothermal decomposition of gibbsite (aluminum hydroxide) was studied under controlled, pure water vapor pressures from 50 to 3,000 Pa over the temperature range from 458 to 508 K; the effect of sample particle size was also investigated. The partial conversion to boehmite (AlOOH) and the subsequent formation of a ρ-transition alumina product phase were followed with respect to the reactor operating conditions. Nitrogen and water vapor adsorption measurements were used to evaluate the chemical kinetics of the formation of ρ-alumina in terms of an interface velocity, and to interpret the observed dependencies on temperature and water vapor pressure. An adsorption/decomposition model is presented for these kinetics. The interpretation is consistent with the observation that decomposition rate is inversely proportional to the square of the water vapor pressure. The apparent activation energy of 342 ± 15 kJ/mol includes a water adsorption energy, as well as the chemical decomposition contribution of 260 ± 20 kJ/mol.
    Additional Material: 15 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 1439-1449 
    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 criterion is developed for the selection of the best pairing of the control and manipulated variables of a multiloop control system. This criterion is based on the difficulty caused by the interaction terms (the off-diagonal elements) in finding the inverse of the steady state gain matrix. From an analysis based on the proposition that the most desired or best pairing is that one for which the system most closely resembles a set of independent single-loop systems, a quantitative measure of the best pairing is obtained. Although the development of the pairing criterion is based on purely algebraic principles, the validity of the pairing criterion is evident from analogous developments obtained within the control framework. Furthermore, it is shown that the pairing criterion may be used to determine the stability of a multiloop control system, thus enhancing the value of the criterion presented.
    Additional Material: 7 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 1-6 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Experimental measurements have been conducted of Knudsen diffusion through a model porous medium fabricated by the pelleting of monodisperse silica spheres. Tortuosity factors for this random-assemblage-of-spheres porous solid are calculated and compared with values obtained from both theory and measurements made in the bulk diffusion regime. Evidence is presented to support the use of a mean pore radius calculated as twice the ratio of pore volume to surface area, as opposed to values obtained from mercury porosimetry or sorption isotherm analysis.
    Additional Material: 8 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 186-194 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Optimal distributed-parameter filters are commonly implemented using approximating lumped Kalman filtering theory. The effect of such an approximation is investigated. A theoretical development shows that there is a loss in the spatial noise correlation for the lumped approximants. Two numerical examples of engineering significance illustrate that one result of this loss is slower filter convergence for the lumped approximants relative to the full distributed-parameter filters.
    Additional Material: 5 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 149-154 
    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.
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  • 10
    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 Tab.
    Type of Medium: Electronic Resource
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