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


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.

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Divisions: College of Engineering & Physical Sciences > Systems analytics research institute (SARI)
Additional Information: The final publication is available at Springer via 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
Uncontrolled Keywords: Physics and Astronomy(all),Materials Science(all),Physical and Theoretical Chemistry
Publication ISSN: 1951-6401
Last Modified: 05 Jan 2024 08:14
Date Deposited: 28 Jul 2015 10:00
Full Text Link: http://link.spr ... 2Fe2015-02409-8
Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
PURE Output Type: Article
Published Date: 2015-09
Published Online Date: 2015-06-22
Authors: Scukins, A.
Nerukh, D. (ORCID Profile 0000-0001-9005-9919)
Pavlov, E.
Karabasov, S.
Markesteijn, A.



Version: Accepted Version

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