Issue 15, 2016

Force field development and simulations of senior dialkyl sulfoxides

Abstract

Thermodynamics, structure, and dynamics of diethyl sulfoxide (DESO) and ethyl methyl sulfoxide (EMSO) were investigated using ab initio calculations and non-polarizable potential based molecular dynamics (MD) simulations. The additive pairwise force field (FF) for EMSO and DESO was proposed for the first time, preserving explicit compatibility with their most known homologue, DMSO. The simulations reveal similar structures and thermodynamic properties of DMSO, DESO and EMSO. However, the transport properties are significantly different: DESO and DMSO are less mobile and an order of magnitude more viscous. Furthermore, dipole reorientation in DESO and EMSO occurs ca. 2–4 times slower than in DMSO at room temperature. This observation favors applications of higher sulfoxides as cryoprotectants and provides a microscopic interpretation of the earlier experimental data.

Graphical abstract: Force field development and simulations of senior dialkyl sulfoxides

Supplementary files

Article information

Article type
Paper
Submitted
28 Dec 2015
Accepted
16 Mar 2016
First published
16 Mar 2016

Phys. Chem. Chem. Phys., 2016,18, 10507-10515

Force field development and simulations of senior dialkyl sulfoxides

V. V. Chaban, Phys. Chem. Chem. Phys., 2016, 18, 10507 DOI: 10.1039/C5CP08006A

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