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  • Chemical Engineering  (75)
  • Computational Chemistry and Molecular Modeling  (30)
  • Wiley-Blackwell  (105)
  • Institute of Physics
  • International Union of Crystallography
  • 1985-1989
  • 1980-1984  (105)
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  • 1984  (105)
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  • Wiley-Blackwell  (105)
  • Institute of Physics
  • International Union of Crystallography
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  • 1985-1989
  • 1980-1984  (105)
  • 1970-1974
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  • 1
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 679-682 
    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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  • 2
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 492-494 
    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
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  • 3
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 967-973 
    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 general equation is derived that predicts the evolution of pore volume distribution during isothermal gasification in the regime of kinetic control, starting from a given initial condition. The development takes into account pore enlargement as well as pore intersections. Equations are also derived for the special cases of (1) uniform pore size and (2) bimodal distribution. The results are used to interpret the experimental data of Tomkow et al. (1977) and Kawahata and Walker (1962).
    Additional Material: 7 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 56-62 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Rate studies are reported of the effect of rehydration-dehydration cycling on the vapor hydration behavior of solid K2CO3. Isothermal rate data were obtained at different temperatures and water vapor pressures for the reaction of narrowlysized anhydrous particles. Effects of different particle preparation histories on the rehydration rate were investigated and correlations of rate with particle pore structure explored. Rehydration rates of dehydrated K2CO3·3/2H2O were found to depend on the conditions of the prior dehydration. Rehydration is comparatively very slow at relative pressures below P/Peq ≃ 1.5; rates increase linearly with pressure above P/Peq ≃ 3. Hydration rates of K2CO3 particles obtained as anhydrous are substantially slower than those of identically-sized crystals produced by prior dehydration of K2CO3·3/2H2O; after one rehydration-dehydration cycle, rehydration rates are increased by as much as two orders of magnitude and this distinction between sources virtually disappears. Diffusional resistances based on calculated water vapor diffusivities are qualitatively consistent with the observed effects of cycling but do not by themselves account fully for the observations.
    Additional Material: 10 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 557-563 
    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 mechanism is proposed for the dehydration-rehydration process in solid inorganic salts, and model rate equations are derived and applied to the observed behavior of potassium carbonate. Quantitative expressions for the effect of pressure on the reaction rates are derived using basic principles from nucleation and heterogeneous phase transformation theory. Model equation predictions agree with experimental dehydration and rehydration rate data at all but extreme pressures. The basic rate equation is also used to interpret the data of Eckhardt and Flanagan (1964) for the effect of pressure on the dehydration of manganous formate dihydrate. The mechanism on which the model equations are based is also consistent with the observed effects of cycling and of high temperature pretreatment on the K2CO3 rehydration rate.
    Additional Material: 8 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 849-853 
    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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  • 7
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 829-831 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 24 (1984), S. 127-134 
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The technique of Thermo Stimulated Creep (TSC) has been applied to the study of anelastic properties of polyethylene, polypropylene, their copolymers and blends. In the temperature range -200 to 100°C, complex TSC peaks were observed in all samples, namely around 0°C, about the same temperature as for the homopolypolymer polypropylene. By applying “fractional stresses”, with a convenient choice or the loading program, these peaks have been experimentally resolved. Two components can be distinguished: 1. The “low temperature” component is characterized by mechanical retardation times following a compensation law. It has been attributed to microbrownian motions of polypropylene sequences liberated at the glass transition of the “true” amorphous regions. 2. The “high temperature” component which is influenced by thermal treatment has been assigned to microbrownian motions of polypropylene sequences liberated at the glass transition of the “constrained” amorphous regions. In block polymers, an additional TSC peak is observed around -50°C: it has been associated with the glass transition of ethylene-propylene-rubber (EPR) interphase. The coupling of this interphase with polyethylene and polypropylene phases is insured by diffusion of some ethylene and propylene sequences in-EPR. At about -140°C, a TSC peak associated with the low temperature component of the glass transition of polyethylene can be distinguished in all the materials studied.
    Additional Material: 7 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 241-247 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Previous investigators have shown that statistical mechanical averages for configuration-dependent physical properties of long unperturbed polyoxyethylene chains are sensitive to the gauche-trans energy difference for rotation about C—C bonds. Agreement between theory and experiment could be obtained only by significant adjustment of this energy away from values predicted by semiempirical conformational energy computations. The present work examines the success of MM2 in evaluating conformational properties of long unperturbed polyoxyethylene chains. Calculations are performed which identify the rotational isomers, and their energies, for the indicated bonds in CH3OCH2CH2O—CH2—CH2—OCH2CH2OCH3. These energies are used to assign statistical weights utilized in the configuration partition function for a rotational isomeric state chain with symmetric threefold interdependent rotations. The customary generator matrix scheme is employed to evaluate the mean-square unperturbed end-to-end distance, mean-square unperturbed dipole moment, and their temperature coefficients. Contrary to computational schemes employed previously, MM2 is found to provide an estimate of the gauche-trans energy difference for rotation about C—C which is in harmony with the known dimensions and dipole moments of the unperturbed polymer. MM2 also provides good estimates for most of the other parameters required in the rotational isomeric state treatment. A notable exception is provided by the gauche-trans energy difference for rotation about the C—O bond. This energy difference is overestimated by MM2.
    Additional Material: 1 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 272-279 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Various algorithms for evaluating nonbonded interactions in molecular dynamics (MD) simulations of macromolecular systems are considered, and a combination of two techniques using a space grid for finding neighbor atoms is proposed. The application of grid search techniques to nonrectangular periodic systems is discussed. Finally, the computing time required by different algorithms is compared on a Cray-1 vector processing computer as well as on a CDC Cyber 170/760 sequential computer. Neighbor list techniques turn out to be faster than the grid search techniques for the systems considered here. However, storage requirements may exclude the use of neighbor list techniques for large systems. Finally, MD of complex macromolecular systems turned out to be about 4-14 times faster on a Cray-1 than on a Cyber 170/760.
    Additional Material: 2 Ill.
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