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A Polarizable Empirical Force Field for Molecular Dynamics Simulation of Liquid Hydrocarbons

Oliwia M. Szklarczyk, Stephan J. Bachmann, Wilfred F. van Gunsteren
Journal of Computational Chemistry
Vol. 35, No. 10, pp. 789-801, April 2014

Abstract

In this work we report a polarisable force field for molecular dynamics simulations of hydrocarbons. The polarisability of the compounds is introduced through the Charge-On-Spring or Drude's oscillator model. The model parameters were tested for structural, thermodynamic, dielectric, and dynamic properties. A good agreement with the experimental data for a large set of properties for each considered system was obtained, resulting in a transferable set of polarisable force-field parameters for CH2, CH3, and CH4 moieties.


Link to publisher's page
@Article{eth_biwi_01145,
  author = {Oliwia M. Szklarczyk and Stephan J. Bachmann and Wilfred F. van Gunsteren},
  title = {A Polarizable Empirical Force Field for Molecular Dynamics Simulation of Liquid Hydrocarbons},
  journal = {Journal of Computational Chemistry},
  year = {2014},
  month = {April},
  pages = {789-801},
  volume = {35},
  number = {10},
  keywords = { molecular dynamics; polarization; hydrocarbons; COS model; GROMOS; dielectric permittivity}
}