Molecular mean field theory for liquid water

Jampa Maruthi Pradeep Kanth and Ramesh Anishetty

Physica A: Statistical Mechanics and its Applications, 2012, vol. 391, issue 3, 439-455

Abstract: Attractive bonding interactions between molecules typically have inherent conservation laws which influence the statistical properties of such systems in terms of corresponding sum rules. We have considered lattice water as an example, and we have enunciated the consequences of the sum rule through a general computational procedure called molecular mean field theory. Fluctuations about the mean field are computed and many of the liquid properties have been deduced and compared with Monte Carlo simulation, molecular dynamics, and experimental results. Large correlation lengths are seen to be a consequence of the sum rule in the liquid phase. Long-range Coulomb interactions are shown to have minor effects on our results.

Keywords: Liquid water; Hydrogen-bond network; Molecular fluids; Mean field theory (search for similar items in EconPapers)
Date: 2012
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:391:y:2012:i:3:p:439-455

DOI: 10.1016/j.physa.2011.08.027

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