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

• Published in: Journal of solution chemistry 2017-02, Vol.46 (2), p.259-280
• Main Authors: Medina-Gonzalez, Yaocihuatl, Jarray, Ahmed, Camy, Séverine, Condoret, Jean-Stéphane, Gerbaud, Vincent
• Format: Article
• Language: English
• Subjects: Carbon dioxide; Chemical and Process Engineering; Chemical engineering; Chemical Sciences; Chemistry; Chemistry and Materials Science; Condensed Matter Physics; Engineering Sciences; Equations of state; Geochemistry; Hydrogen bonds; Industrial Chemistry/Chemical Engineering; Inorganic Chemistry; Lactates; Modelling; Oceanography; Phase equilibria; Physical Chemistry; Quantum mechanics; Solubility parameters
• ISSN: 0095-9782; 1572-8927; 1572-8927
• DOI: 10.1007/s10953-016-0565-8

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 CO 2 . 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 CO 2 /alkyl lactate systems by using the Peng–Robinson equation of state.