ScholarlyCommons

Title

Coarse-Grained Lattice Monte Carlo Simulations with Continuous Interaction Potentials

Author(s)

Xiao Liu, University of Pennsylvania
Warren D. Seider, University of PennsylvaniaFollow
Talid Sinno, University of PennsylvaniaFollow

Document Type

Journal Article

Date of this Version

8-16-2012

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 driveCG-MMC simulations of vapor-liquid equilibrium in Lennard-Jones, square-well, and simple point chargewater 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.

Comments

Liu, X., Seider, W. D., & Sinno, T. (2012). Coarse-Grained Lattice Monte Carlo Simulations with Continuous Interaction Potentials. Physical Review E, 86(2), 026708. doi: 10.1103/PhysRevE.86.026708

©2012 American Physical Society

Recommended Citation

Liu, X., Seider, W. D., & Sinno, T. (2012). Coarse-Grained Lattice Monte Carlo Simulations with Continuous Interaction Potentials. Retrieved from https://repository.upenn.edu/cbe_papers/156