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Multiscale modeling of liquids with molecular specificity

De Fabritiis, G; Delgado-Buscalioni, R; Coveney, PV; (2006) Multiscale modeling of liquids with molecular specificity. PHYS REV LETT , 97 (13) , Article 134501. 10.1103/PhysRevLett.97.134501. Green open access

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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 addresses 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.

Type: Article
Title: Multiscale modeling of liquids with molecular specificity
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.97.134501
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.97.134501
Language: English
Additional information: © 2006 The American Physical Society
Keywords: DENSE FLUIDS, DYNAMICS, SIMULATIONS, VISCOSITY, ALGORITHM, INSERTION
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/9179
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