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A hydro-kinetic scheme for the dynamics of hydrogen bonds in water-like fluids
Nasrollah Moradi,Andreas Greiner,Simone Melchionna,Francesco Rao
Physical Chemistry Chemical Physics Pub Date : 06/23/2014 00:00:00 , DOI:10.1039/C4CP00921E
Abstract

A hydro-kinetic scheme for water-like fluids, based on a lattice version of the Boltzmann equation, is presented and applied to the popular TIP3P model of liquid water. By proceeding in much larger steps than molecular dynamics, the scheme proves to be very effective in attaining global minima of classical pair potentials with directional and radial interactions, as confirmed by further simulations using the three-dimensional Ben-Naim water potential. The scheme is shown to reproduce the propensity of water to form nearly four hydrogen bonds per molecule, as well as their statistical distribution in the presence of thermal fluctuations, at a linear cost of computational time with the system size.

Graphical abstract: A hydro-kinetic scheme for the dynamics of hydrogen bonds in water-like fluids
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