title: Coarse-grained lattice Monte Carlo simulations with continuous interaction potentials.
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.
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
authors.forename: Xiao
authors.initials: X
authors.lastname: Liu
authors.forename: Warren D
authors.initials: WD
authors.lastname: Seider
authors.forename: Talid
authors.initials: T
authors.lastname: Sinno
mesh_terms: D000465:Algorithms; D001331:Automation; D003198:Computer Simulation; D015233:Models, Statistical; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D010825:Physics / Q000379:methods*; D011336:Probability; D012984:Software; D013816:Thermodynamics