Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane

被引：7

作者：

Szklarczyk, Oliwia M. ^{[1
]}

Arvaniti, Eirini ^{[1
]}

van Gunsteren, Wilfred F. ^{[1
]}

机构：

[1] ETH, Swiss Fed Inst Technol, Phys Chem Lab, Dept Chem & Appl Biosci, CH-8093 Zurich, Switzerland

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2015年 / 36卷 / 17期

基金：

瑞士国家科学基金会; 欧洲研究理事会;

关键词：

molecular dynamics; polarization; cyclohexane; coarse-graining; charge-on-spring model; GROMOS; dielectric permittivity; EMPIRICAL FORCE-FIELD; CLASSICAL DRUDE OSCILLATOR; CHARGE EQUILIBRATION; BIOMOLECULAR SYSTEMS; AQUEOUS-SOLUTION; CONDENSED-PHASE; PARAMETER SETS; SOLVENT MODEL; FREE-ENERGIES; AMINO-ACIDS;

D O I：

10.1002/jcc.23929

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. (c) 2015 Wiley Periodicals, Inc.

引用

页码：1311 / 1321

页数：11

共 105 条

[1] Polarizable empirical force field for the primary and secondary alcohol series based on the classical drude model [J].