Force field development and simulations of senior dialkyl sulfoxides

Literature Information

Publication Date 2016-03-16
DOI 10.1039/C5CP08006A
Impact Factor 3.676
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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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