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

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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Literature data for pure lactates are taken from Lomba et al. [29]

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Acknowledgements

Authors thank gratefully The Centre Informatique National de l’Enseignement Supérieur (CINES) for the permission to perform molecular dynamics calculations on the OCCIGEN supercomputer and their technical support for this project. This work was Granted access to the HPC resources of CINES under the allocation 2015-c2016087414 made by GENCI.

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Correspondence to Yaocihuatl Medina-Gonzalez.

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Medina-Gonzalez, Y., Jarray, A., Camy, S. et al. CO2-Expanded Alkyl Lactates: A Physicochemical and Molecular Modeling Study. J Solution Chem 46, 259–280 (2017). https://doi.org/10.1007/s10953-016-0565-8

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  • DOI: https://doi.org/10.1007/s10953-016-0565-8

Keywords

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