Coarse-Grained Lattice Monte Carlo Simulations with Continuous Interaction Potentials

Authors: Talid Sinno, Warren D. Seider, Xiao Liu
Publication Date: August 16, 2012
Journal: Physical Review E

Citation:  X. Liu, W. Seider, and T. Sinno, Coarse-Grained Lattice Monte Carlo Simulations with Continuous Interaction Potentials, Physical Review E 86 (2012) 026708 1-5.

Abstract:  A coarse-grained lattice Metropolis Monte Carlo (CG-MMC) method is presented for simulating fluid systems described by standard molecular force fields. First, a thermodynamically consistent coarse-grained interaction potential is obtained numerically and automatically from a continuous force field such as Lennard-Jones. The coarse-grained potential then is used to drive CG-MMC simulations of vapor-liquid equilibrium in Lennard-Jones, square-well, and simple point charge water systems. The CG-MMC predicts vapor-liquid phase envelopes, as well as the particle density distributions in both the liquid and vapor phases, in excellent agreement with full-resolution Monte Carlo simulations, at a fraction of the computational cost.