Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model

A. Scukins*, D. Nerukh, E. Pavlov, S. Karabasov, A. Markesteijn

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

A multiscale Molecular Dynamics/Hydrodynamics implementation of the 2D Mercedes Benz (MB or BN2D) [1] water model is developed and investigated. The concept and the governing equations of multiscale coupling together with the results of the two-way coupling implementation are reported. The sensitivity of the multiscale model for obtaining macroscopic and microscopic parameters of the system, such as macroscopic density and velocity fluctuations, radial distribution and velocity autocorrelation functions of MB particles, is evaluated. Critical issues for extending the current model to large systems are discussed.

Original languageEnglish
Pages (from-to)2217-2238
Number of pages22
JournalThe European Physical Journal: Special Topics
Volume224
Issue number12
Early online date22 Jun 2015
DOIs
Publication statusPublished - Sep 2015

Bibliographical note

The final publication is available at Springer via http://dx.doi.org/10.1140/epjst/e2015-02409-8

Funding: G8 Research Councils Initiative on Multilateral Research Funding (Engineering and Physical Sciences Research Council Grant No. EP/J004308/1); Royal Academy of Engineering; and Leverhulme Trust as well as Royal Society of Chemistry

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