Coarse-grained lattice Monte Carlo simulations with continuous interaction potentials.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Physical review. E, Statistical, nonlinear, and soft matter physics
دوره 86 2 Pt 2 شماره
صفحات -
تاریخ انتشار 2012