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Multiscale modelling of liquids with molecular specificity

G. De Fabritiis·R. Delgado-Buscalioni·P. V. Coveney
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Abstract

The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the full molecular nature of the system where it is of interest and coarse-graining it elsewhere. This is made possible by coupling molecular dynamics with a mesoscopic description of realistic liquids based on Landau's fluctuating hydrodynamics. We show that our scheme correctly couples hydrodynamics and that fluctuations, at both the molecular and continuum levels, are thermodynamically consistent. Hybrid simulations of sound waves in bulk water and reflected by a lipid monolayer are presented as illustrations of the scheme.

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G. De Fabritiis, R. Delgado-Buscalioni, P. V. Coveney. 2006-08-23. Multiscale modelling of liquids with molecular specificity. https://doi.org/10.1103/physrevlett.97.134501

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