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

Oliwia M. Szklarczyk, Eirini Arvaniti, Wilfred F. van Gunsteren
Journal of Computational Chemistry
Vol. 36, No. 17, pp. 1311–1321, May 2015

Abstract

Force-field parameters for polarisable coarse-grained supra-atomic models of liquid cyclohexane are proposed. Two different bead sizes were investigated, one representing two fine-grained CH2r united atoms of the cyclohexane ring, and one representing three fine-grained CH2r united atoms. Electronic polarisability is represented by a massless Charge-On-Spring particle connected to each coarse-grained bead. The model parameters were calibrated against the experimental density and heat of vaporisation 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 polarisable models agree very well with experiment.


Link to publisher's page
@Article{eth_biwi_01251,
  author = {Oliwia M. Szklarczyk and Eirini Arvaniti and Wilfred F. van Gunsteren},
  title = {Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane},
  journal = {Journal of Computational Chemistry},
  year = {2015},
  month = {May},
  pages = {1311–1321},
  volume = {36},
  number = {17},
  keywords = {}
}