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  • Wiley-Blackwell  (235)
  • 1980-1984  (235)
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  • 1
    Electronic Resource
    Electronic Resource
    Evaluation of MINDO/3 calculated structures. II. Branching errors in alkanes and cycloalkanesFor Part I see ref. 1. (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 233-239 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: MINDO/3 calculations have been carried out for a series of branched chain alkanes in order to assess effects of branching on calculated geometries and heats of formation (ΔHf). With vicinal branching, MINDO/3 calculates the central C—C bond to be too long. Bond angles are also found to be distorted. Errors in calculated heats of formation are large when geminal branching is present and significant with vicinal branching. Branching error corrections for ΔHf have been derived and applied to a separate series of branched acyclic and cyclic compounds. For the test sample, application of the branching error corrections gave calculated structures of acyclic branched hydrocarbons with heats of formation having an average absolute error of 1.3 kcal/mole rather than 17.3 kcal/mole before correction. Cyclic branched hydrocarbons are shown to be less well corrected. Calculations of heats of reaction have also been carried out for some isomerization and cyclization reactions using the MINDO/3 and MNDO methods. It is clear from the comparisons that MNDO calculations give less severe errors for highly branched compounds but the errors are still substantial. For prediction of heats of reaction, the error-corrected calculations are shown to be superior to the “raw” calculations obtained by MINDO/3 or MNDO.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010304
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  • 2
    Electronic Resource
    Electronic Resource
    Gas transport through polyethylene membranes (1982)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 28 (1982), S. 474-479 
    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: Transport rates were measured by monitoring the pressure decay between two reservoirs connected by a polyethylene membrane. The diffusion equation was integrated to obtain a relation between the pressure difference across the reservoirs and the time, with solubility, expressed by Henry's law constant H, and the diffusivity D as parameters. A procedure was developed whereby both H and D are evaluated from a single set of Δp vs. t measurements. For argon in low-density polyethylene, H and D at 323 K were 35[kg·mo]/(m3 of gas)/[kg·mol/(m3 of polymer)] and 2.1 × 10-10 m2/s, respectively. For the high-density sample these values were 38.7 and 1.11 × 10-10 at 298.1 K.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690280316
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  • 3
    Electronic Resource
    Electronic Resource
    Trickle-bed reactors: A review (1983)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 29 (1983), S. 1-18 
    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: Fixed-bed, catalytic reactors in which gas and liquid phases flow concurrently downward, termed trickle beds, are becoming more widely used in chemical processing, particularly in the petrochemical industry. Shah (1979) has summarized the advantages of trickle-bed reactors and mentioned some of the processes in which the reactors are used. Shah's monograph and earlier reviews (Satterfield, 1975; Goto et al., 1977; Hofmann, 1978; Gianetto et al., 1978) have discussed factors affecting reactor performance.In the last few years additional experimental and theoretical studies that contribute to improved design and scaleup of trickle-bed reactors have been published. The scope of this paper is to review critically these improvements. Progress in understanding local rates of reaction is considered first. Then recent developments in reactor design are analyzed.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690290102
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  • 4
    Electronic Resource
    Electronic Resource
    Tortuosity factors for diffusion in catalyst pellets (1983)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 29 (1983), S. 132-136 
    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 dynamic pulse-response technique was used to measure effective diffusivities under nonreacting conditions in two, unsulfided, extrudate-type, hydrodesulfurization catalyst pellets of different porosities. Pore-volume distribution data showed a bidisperse pore structure with a broad pore-size range (100 μm to 3 nm).The main purpose of the study was to evaluate various methods for calculating the tortuosity factor, τ. For this particular catalyst, the most constant and unreasonable values of τ were obtained by supposing that diffusion occurred in all the pore volume (micro and macropores) and by summing the combined Knudsen and bulk contributions over each increment of pore volume.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690290118
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  • 5
    Electronic Resource
    Electronic Resource
    Effect of residence time distribution of gas bubbles on slurry reactor performance (1983)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 29 (1983), S. 699-700 
    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.690290431
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  • 6
    Electronic Resource
    Electronic Resource
    Heat and mass transfer in packed beds, N. Wakao and S. Kaguei, Gordon and Breach Science Publishers, 1983,364 pages (1983)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 29 (1983), S. 1055-1055 
    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.690290627
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  • 7
    Electronic Resource
    Electronic Resource
    Gas-particle mass transfer in trickle beds (1984)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 500-502 
    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.690300326
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  • 8
    Electronic Resource
    Electronic Resource
    The facilitated transport of carbon monoxide through cuprous chloride solution (1980)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 26 (1980), S. 112-120 
    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 facilitated transport of carbon monoxide through thin, immobilized films of cuprous chloride solutions is investigated, using a tracer C14O technique. Steady-state tracer flux measurements are used to determine the second-order forward rate constant and equilibrium constant for the reversible reaction of CO with cuprous ion. The enchanced results at low CO partial pressures can be interpreted in terms of a consecutive reaction model. The cuprous ion is remarkably effective as a carrier for CO. The CO permeation rate in the presence of cuprous ion can be increased by two orders of magnitude over the nonfacilitated flux. As such, the cuprous ion is an attractive facilitating agent for use in a membrane separation system.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690260118
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  • 9
    Electronic Resource
    Electronic Resource
    Mass transfer and adsorption in liquid full and trickle beds (1980)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 26 (1980), S. 711-717 
    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: Experimental breakthrough curves were determined for a liquid full and a trickle bed reactor in which benzene was adsorbed from water on small activated carbon particles at 298°K and 1 atm. The step function of benzene was introduced into the water feed and the response measured in the liquid effluent. Benzene transfer also occurred from the liquid feed to the gaseous feed of pure helium.Moment analysis of data for liquid full conditions indicated that the first moment of the response curve could be used to obtain the adsorption equilibrium constant K for benzene on activated carbon. Comparison of results obtained by this new method with the K value determined from static equilibrium runs demonstrated the validity of the moment theory.Analysis of the response curves for trickle bed operation showed that the liquid-to-gas mass transfer coefficient (ka)L could be evaluated from either the zero or first moment. Results were obtained in both the trickling flow and pulse flow regimes. Values of (ka)L in the pulse flow regime, which were not heretofore available were sharply higher than those for trickle flow.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690260503
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  • 10
    Electronic Resource
    Electronic Resource
    Experimental and analytical study of wall reaction and transport effects in fast reaction systems (1980)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 26 (1980), S. 567-576 
    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 extends previous modeling calculations of concentration profiles and reaction rates in tubular flow reactors by including very fast wall reactions such as surface catalyzed atom recombinations. The plug flow assumption is investigated and found to be valid in tubular flow reactors when the dimensionless wall reaction rate is less than on (H 〈 1), and the dimensionless ratio of homogeneous reaction rate to diffusion rate (Damkohler number) is greater than one (α 〉 1). If these criteria are not met, this work provides a correlation yielding a correction factor which can be applied to the mean residence time. The method is applied to experimental data relating to the deactivation probability of two types of atoms on teflon and quartz. Values of 1.0 + 0.2 × 10-4 and 1.7 + 0.4 × 10-4 for the deactivation probabilities of 0 and N atoms, respectively, are reported.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690260407
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