COMPUTATION OF THE WATER DENSITY DISTRIBUTION AT THE ICE-WATER INTERFACE USING THE POTENTIALS-OF-MEAN-FORCE EXPANSION

The water density distribution at an ice-Ih-water interface is compute d by means of the expansion of the n-particle potentials of mean force (PMF) in terms of lower-order PMF's truncated at the triplet level. P air and triplet correlations forth simple point-charge water model are computed via Monte Carlo (MC) simulations. The distributions obtained are in very good agreement with extensive MC simulations of the inter face. The PMF-expansion technique is orders of magnitude faster than t he simulations and provides a powerful tool for the study of complex i nterfacial phenomena involving aqueous phases.