Application of the step potential for equilibria and dynamics (SPEAD) method to bioderived esters and acetals

Abu M. Hassan, Dung T. Vu, Damien A. Bernard-Brunel, J. Richard Elliott, Dennis J. Miller, Carl T. Lira

    Research output: Contribution to journalArticle

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    Abstract

    The Step Potential for Equilibria and Dynamics (SPEAD) model, which is a combination of discontinuous molecular dynamics simulation and thermodynamic perturbation theory, has been used to study the thermodynamic equilibrium properties of potential biofuel blending compounds. Step potentials and site sizes for predicting vapor pressures and liquid densities of secondary alcohols, esters, and cyclic ethers have been optimized. Fifty two (52) compounds were simulated for either parametrization or bench-marking. Twelve (12) new groups are parametrized in this work, which are present in secondary alcohols, esters, cyclic C5 compounds, and cyclic ethers. Errors in predicted vapor pressures are generally in the range of 10%, except in the case of multifunctional cyclic compounds, where errors of 30%-70% were found. Also, bubble points are measured for a mixture of 4-hydroxymethyl-1,3-dioxolane and 5-hydroxy-1,3-dioxane, which are superimposed on the literature data and do not suggest a significant difference in the vapor pressures of the two compounds.

    Original languageEnglish (US)
    Pages (from-to)3209-3214
    Number of pages6
    JournalIndustrial and Engineering Chemistry Research
    Volume51
    Issue number8
    DOIs
    StatePublished - Feb 29 2012

    Profile

    Vapor pressure
    Esters
    Vapor Pressure
    Acetals
    Ethers
    Alcohols
    Thermodynamics
    Cyclic Ethers
    Alkynes
    Density of liquids
    Biofuels
    Molecular dynamics
    Dynamic models
    Computer simulation
    Molecular Dynamics Simulation
    Cesium Radioisotopes
    Nerve Crush
    Agglutination Tests
    Spontaneous Fractures
    Cholesterol

    ASJC Scopus subject areas

    • Chemical Engineering(all)
    • Chemistry(all)
    • Industrial and Manufacturing Engineering

    Cite this

    Application of the step potential for equilibria and dynamics (SPEAD) method to bioderived esters and acetals. / Hassan, Abu M.; Vu, Dung T.; Bernard-Brunel, Damien A.; Elliott, J. Richard; Miller, Dennis J.; Lira, Carl T.

    In: Industrial and Engineering Chemistry Research, Vol. 51, No. 8, 29.02.2012, p. 3209-3214.

    Research output: Contribution to journalArticle

    Hassan, Abu M.; Vu, Dung T.; Bernard-Brunel, Damien A.; Elliott, J. Richard; Miller, Dennis J.; Lira, Carl T. / Application of the step potential for equilibria and dynamics (SPEAD) method to bioderived esters and acetals.

    In: Industrial and Engineering Chemistry Research, Vol. 51, No. 8, 29.02.2012, p. 3209-3214.

    Research output: Contribution to journalArticle

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    abstract = "The Step Potential for Equilibria and Dynamics (SPEAD) model, which is a combination of discontinuous molecular dynamics simulation and thermodynamic perturbation theory, has been used to study the thermodynamic equilibrium properties of potential biofuel blending compounds. Step potentials and site sizes for predicting vapor pressures and liquid densities of secondary alcohols, esters, and cyclic ethers have been optimized. Fifty two (52) compounds were simulated for either parametrization or bench-marking. Twelve (12) new groups are parametrized in this work, which are present in secondary alcohols, esters, cyclic C5 compounds, and cyclic ethers. Errors in predicted vapor pressures are generally in the range of 10%, except in the case of multifunctional cyclic compounds, where errors of 30%-70% were found. Also, bubble points are measured for a mixture of 4-hydroxymethyl-1,3-dioxolane and 5-hydroxy-1,3-dioxane, which are superimposed on the literature data and do not suggest a significant difference in the vapor pressures of the two compounds.",
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    AU - Hassan,Abu M.

    AU - Vu,Dung T.

    AU - Bernard-Brunel,Damien A.

    AU - Elliott,J. Richard

    AU - Miller,Dennis J.

    AU - Lira,Carl T.

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