CUED Publications database

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.

Cisneros, GA and Wikfeldt, KT and Ojamäe, L and Lu, J and Xu, Y and Torabifard, H and Bartók, AP and Csányi, G and Molinero, V and Paesani, F Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Chem Rev, 116. pp. 7501-7528. (Unpublished)

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Abstract

Almost 50 years have passed from the first computer simulations of water, and a large number of molecular models have been proposed since then to elucidate the unique behavior of water across different phases. In this article, we review the recent progress in the development of analytical potential energy functions that aim at correctly representing many-body effects. Starting from the many-body expansion of the interaction energy, specific focus is on different classes of potential energy functions built upon a hierarchy of approximations and on their ability to accurately reproduce reference data obtained from state-of-the-art electronic structure calculations and experimental measurements. We show that most recent potential energy functions, which include explicit short-range representations of two-body and three-body effects along with a physically correct description of many-body effects at all distances, predict the properties of water from the gas to the condensed phase with unprecedented accuracy, thus opening the door to the long-sought "universal model" capable of describing the behavior of water under different conditions and in different environments.

Item Type: Article
Uncontrolled Keywords: Computer Simulation Models, Molecular Water
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 18:57
Last Modified: 07 Sep 2017 01:44
DOI: