CO2-Expanded Alkyl Lactates: A Physicochemical and Molecular Modeling Study

Yaocihuatl Medina-Gonzalez (Corresponding Author), Ahmed Jarray, Severine Camy, Jean-Stephane Condoret, Vincent Gerbaud

    Research output: Contribution to journalArticleAcademicpeer-review

    4 Citations (Scopus)
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    Abstract

    With the perspective of finding alternative benign media for various applications, this paper presents a study of the physicochemical behavior of some members of the alkyl lactate family when expanded by CO2. Experimental and molecular modeling techniques have been used to determine and/or predict relevant physicochemical properties of these systems such as swelling, Kamlet–Taft parameters {polarity/polarizability (π*) and proticity or hydrogen-bond donator ability (α), dielectric constants and solubility parameters}. To complete the study of these properties, sigma profiles of the three lactates molecules have been obtained by performing quantum mechanical and phase equilibria calculations of CO2/alkyl lactate systems by using the Peng–Robinson equation of state.
    Original languageEnglish
    Pages (from-to)259-280
    Number of pages22
    JournalJournal of Solution Chemistry
    Volume46
    Issue number2
    DOIs
    Publication statusPublished - Feb 2017

    Keywords

    • CO2 expanded liquids
    • Alkyl lactates
    • Green solvents
    • Green solvent engineering

    Cite this

    Medina-Gonzalez, Yaocihuatl ; Jarray, Ahmed ; Camy, Severine ; Condoret, Jean-Stephane ; Gerbaud, Vincent. / CO2-Expanded Alkyl Lactates : A Physicochemical and Molecular Modeling Study. In: Journal of Solution Chemistry. 2017 ; Vol. 46, No. 2. pp. 259-280.
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    abstract = "With the perspective of finding alternative benign media for various applications, this paper presents a study of the physicochemical behavior of some members of the alkyl lactate family when expanded by CO2. Experimental and molecular modeling techniques have been used to determine and/or predict relevant physicochemical properties of these systems such as swelling, Kamlet–Taft parameters {polarity/polarizability (π*) and proticity or hydrogen-bond donator ability (α), dielectric constants and solubility parameters}. To complete the study of these properties, sigma profiles of the three lactates molecules have been obtained by performing quantum mechanical and phase equilibria calculations of CO2/alkyl lactate systems by using the Peng–Robinson equation of state.",
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    author = "Yaocihuatl Medina-Gonzalez and Ahmed Jarray and Severine Camy and Jean-Stephane Condoret and Vincent Gerbaud",
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    CO2-Expanded Alkyl Lactates : A Physicochemical and Molecular Modeling Study. / Medina-Gonzalez, Yaocihuatl (Corresponding Author); Jarray, Ahmed; Camy, Severine; Condoret, Jean-Stephane; Gerbaud, Vincent.

    In: Journal of Solution Chemistry, Vol. 46, No. 2, 02.2017, p. 259-280.

    Research output: Contribution to journalArticleAcademicpeer-review

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