A coarse grain model for n-alkanes parameterized from surface tension data

Abstract

Molecular dynamics simulations are carried out in a systematic manner to develop a coarse grain model for multiple-of-three carbon n-alkanes. The procedure involves optimizing harmonic bond and bend parameters, and Lennard-Jones nonbonded parameters, to match observables taken from fully atomistic simulations and from experiment. The experimental values used consist of surface tension and bulk density data. Scaling relations are introduced to allow for the representation of the remaining n-alkanes. As n increases these relations converge to the multiple-of-three carbon values. The model is assessed by comparing it to both fully atomistic simulation and experimental data which was not used in the fitting procedure.