A new reverse Monte Carlo simulation code combined with molecular mechanics simulation (RMC-MM) for molecular and ionic liquids

A new reverse Monte Carlo (RMC) simulation code has been developed for molecular and ionic liquids, in which the molecular structure is constrained by the molecular mechanics (MM) method, while intermolecular correlations are simulated by the standard RMC algorithm. The present hybrid method (RMC-MM) has been successfully applied to a typical molecular liquid CCl4 and to AlCl3-1-ethyl-3-methylimidazolium chloride melt. (C) 2009 Elsevier B.V. All rights reserved.