Computation of the water density distribution at the ice-water interface using 
the potentials-of-mean-force expansion

Hummer, Gerhard; Soumpasis, Dikeos Mario

doi:10.1103/PhysRevE.49.591

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Computation of the water density distribution at the ice-water interface using the potentials-of-mean-force expansion

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Hummer, G., & Soumpasis, D. M. (1994). Computation of the water density distribution at the ice-water interface using the potentials-of-mean-force expansion. Physical Review E, 49(1), 591-596. doi:10.1103/PhysRevE.49.591.

Cite as: https://hdl.handle.net/21.11116/0000-0009-229A-3

Abstract

The water density distribution at an ice-Ih–water interface is computed 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. Pair and triplet correlations for the 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 interface. The PMF-expansion technique is orders of magnitude faster than the simulations and provides a powerful tool for the study of complex interfacial phenomena involving aqueous phases.