title: Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane.
abstract: 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.
authors.affiliation: Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology ETH, 8093, Zürich, Switzerland.
authors.forename: Oliwia M
authors.initials: OM
authors.lastname: Szklarczyk
authors.affiliation: Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology ETH, 8093, Zürich, Switzerland.
authors.forename: Eirini
authors.initials: E
authors.lastname: Arvaniti
authors.affiliation: Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology ETH, 8093, Zürich, Switzerland.
authors.forename: Wilfred F
authors.initials: WF
authors.lastname: van Gunsteren
mesh_terms: D003510:Cyclohexanes / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D010316:Particle Size; D012997:Solvents / Q000737:chemistry
chemical_list: D003510:Cyclohexanes; D012997:Solvents; C506365:Cyclohexane
keywords: GROMOS; charge-on-spring model; coarse-graining; cyclohexane; dielectric permittivity; molecular dynamics; polarization