A selectivity study of 2,4-pentanediol hydrogenolysis combining experiments and computer simulation

Keyi Wang, Martin C. Hawley, Todd D. Furney

    Research output: Contribution to journalArticle

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    Abstract

    In the current work, the process of 2,4-PD hydrogenolysis is studied in a combined effort of experiments and computer simulation, to understand the mechanism and factors controlling the C-C vs. C-O bond cleavage selectivity of this process. It is expected that the results from this study will be useful in control of the selectivity of sugar hydrogenolysis, as the bond cleavage mechanism in sugar hydrogenolysis is the same as in 2,4-pentanediol hydrogenolysis. In this capacity, the effects of reaction conditions, including temperature, base concentration, hydrogen pressure, catalyst amount and catalyst type, on the C-C vs. C-O bond cleavage selectivity of 2,4-pentanediol hydrogenolysis are investigated both experimentally and via simulation. The simulation study strengthens the experimental investigation in several aspects. It allows the process to be explored in a larger range of reaction conditions, the mechanism and factors controlling the selectivity to be understood at a deeper level, and the features of catalysts critical to improving the selectivity to be identified. However, the experimental data are useful in providing a baseline for the simulation results to be compared.

    Original languageEnglish (US)
    Pages (from-to)4271-4285
    Number of pages15
    JournalChemical Engineering Science
    Volume58
    Issue number18
    DOIs
    StatePublished - Sep 2003

    Profile

    Hydrogenolysis
    Pharmacy Legislation
    Catalysts
    Afferent Loop Syndrome
    Sugars
    Computer simulation
    Experiments
    Common Bile Duct Diseases
    Cholesterol
    Catalyst selectivity
    Hydrogen
    Temperature
    Acetanilides
    Cosmic Radiation
    Biogenic Amines
    Blood Flow Velocity

    Keywords

    • 4-pentanediol
    • Catalysis
    • Chemical processes
    • Selectivity
    • Simulation
    • Sugar hydrogenolysis

    ASJC Scopus subject areas

    • Chemical Engineering(all)

    Cite this

    A selectivity study of 2,4-pentanediol hydrogenolysis combining experiments and computer simulation. / Wang, Keyi; Hawley, Martin C.; Furney, Todd D.

    In: Chemical Engineering Science, Vol. 58, No. 18, 09.2003, p. 4271-4285.

    Research output: Contribution to journalArticle

    Wang, Keyi; Hawley, Martin C.; Furney, Todd D. / A selectivity study of 2,4-pentanediol hydrogenolysis combining experiments and computer simulation.

    In: Chemical Engineering Science, Vol. 58, No. 18, 09.2003, p. 4271-4285.

    Research output: Contribution to journalArticle

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