Departmental Papers (CBE)

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Journal Article

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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.


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



Date Posted: 28 February 2013

This document has been peer reviewed.