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Polarizable coarse‐grained models for molecular dynamics simulation of liquid cyclohexane
Author(s) -
Szklarczyk Oliwia M.,
Arvaniti Eirini,
van Gunsteren Wilfred F.
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23929
Subject(s) - molecular dynamics , cyclohexane , polarizability , statistical physics , dynamics (music) , computational chemistry , chemical physics , computer science , chemistry , physics , molecule , organic chemistry , acoustics
Force field parameters for polarizable coarse‐grained (CG) supra‐atomic models of liquid cyclohexane are proposed. Two different bead sizes were investigated, one representing two fine‐grained (FG) CH 2 r united atoms of the cyclohexane ring, and one representing three FG CH 2 r united atoms. Electronic polarizability is represented by a massless charge‐on‐spring particle connected to each CG bead. The model parameters were calibrated against the experimental density and heat of vaporization of liquid cyclohexane, and the free energy of cyclohexane hydration. Both models show good agreement with thermodynamic properties of cyclohexane, yet overestimate the self‐diffusion. The dielectric properties of the polarizable models agree very well with experiment. © 2015 Wiley Periodicals, Inc.