ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We present an analytical potential for intermolecular interactions which includes nonaddivity. We fitted this analytical form to an ab initio energy surface for the water–water interaction and looked into the fidelity of the fitting to two-body interactions, as well as three-body and four-body nonadditives. We tested this potential in a Monte Carlo simulation of liquid water. The results obtained led us to conclude that the model performs very well, giving the best reported fit to the radial distribution functions, the enthalpy per water molecule, and other parameters. The potential appears as an inexpensive, accurate, and flexible potential to be used in numerical simulation studies.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.458961
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