Molecular mean field theory for liquid water

TL;DR

This paper develops a molecular mean field theory for liquid water, capturing the effects of bonding sum rules and fluctuations, and compares results with simulations and experiments.

Contribution

It introduces a general computational framework for lattice water that accounts for sum rules and fluctuations, providing insights into liquid water properties.

Findings

Large correlation lengths due to sum rule effects

Fluctuations computed and compared with simulations

Long-range Coulomb interactions have minor effects

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 considered lattice water as an example and enunciated the consequences of the sum rule through a general computational procedure called "Molecular mean field" theory. Fluctuations about 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 liquid phase. Long range Coulomb interactions are shown to have minor effects on our results.