A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time

Ivan Korotkin*, Sergey Karabasov, Dmitry Nerukh, Anton Markesteijn, Arturs Scukins, Vladimir Farafonov, Evgen Pavlov

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

A new 3D implementation of a hybrid model based on the analogy with two-phase hydrodynamics has been developed for the simulation of liquids at microscale. The idea of the method is to smoothly combine the atomistic description in the molecular dynamics zone with the Landau-Lifshitz fluctuating hydrodynamics representation in the rest of the system in the framework of macroscopic conservation laws through the use of a single "zoom-in" user-defined function s that has the meaning of a partial concentration in the two-phase analogy model. In comparison with our previous works, the implementation has been extended to full 3D simulations for a range of atomistic models in GROMACS from argon to water in equilibrium conditions with a constant or a spatially variable function s. Preliminary results of simulating the diffusion of a small peptide in water are also reported.

Original languageEnglish
Article number014110
Number of pages17
JournalJournal of Chemical Physics
Volume143
Issue number1
DOIs
Publication statusPublished - 2 Jul 2015

Bibliographical note

© 2015 AIP Publishing LLC

Funding: EPSRC (No. EP/J004308/1) in the framework of the G8 Research Councils Initiative on Multilateral Research Funding.

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