Water simulation model with explicit three-molecule interactions

Rajiv Kumar, J. L. Skinner

Research output: Contribution to journalArticle

82 Citations (Scopus)

Abstract

Much effort has been directed at developing models for the computer simulation of liquid water. The simplest models involve effective two-molecule interactions, parametrized from experiment, for use in classical molecular dynamics simulations. These models have been very successful in describing the structure and dynamics of liquid water at room temperature and one atmosphere pressure. A completely successful model, however, should be robust enough to describe the properties of liquid water at other thermodynamic points, water's complicated phase diagram, heterogeneous situations like the liquid/vapor interface, ionic, and other aqueous solutions, and confined and biological water. In this paper/, we develop a new classical simulation model with explicit three-molecule interactions. These interactions presumably make the model more robust in the senses described above, and since they are short-ranged, the model is efficient to simulate. The model is formulated as a perturbation from a classical two-molecule interaction model, where the forms of the correction to the two-molecule term and the three-molecule terms result from electronic structure calculations on dimers and trimers. The magnitudes of these perturbations, however, are determined empirically. The resulting model improves upon the well-known two-molecule interaction models for both static and dynamic properties.

Original languageEnglish (US)
Pages (from-to)8311-8318
Number of pages8
JournalJournal of Physical Chemistry B
Volume112
Issue number28
DOIs
StatePublished - Jul 17 2008
Externally publishedYes

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Molecules
Water
water
molecules
simulation
interactions
Liquids
liquids
perturbation
liquid-vapor interfaces
Computer simulation
trimers
Dimers
dynamic characteristics
Phase diagrams
Electronic structure
Molecular dynamics
computerized simulation
Vapors
dimers

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Water simulation model with explicit three-molecule interactions. / Kumar, Rajiv; Skinner, J. L.

In: Journal of Physical Chemistry B, Vol. 112, No. 28, 17.07.2008, p. 8311-8318.

Research output: Contribution to journalArticle

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