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

Scukins, A., Nerukh, D., Pavlov, E., Karabasov, S. and Markesteijn, A. (2015). Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model. European Physical Journal, 224 (12), pp. 2217-2238.

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.

Publication DOI: https://doi.org/10.1140/epjst/e2015-02409-8
Divisions: Engineering & Applied Sciences > Systems analytics research institute (SARI)
Engineering & Applied Sciences > Mathematics
Additional Information: 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
Uncontrolled Keywords: Physics and Astronomy(all),Materials Science(all),Physical and Theoretical Chemistry
Full Text Link: http://link.spr ... 2Fe2015-02409-8
Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
Published Date: 2015-09
Authors: Scukins, A.
Nerukh, D. ( 0000-0001-9005-9919)
Pavlov, E.
Karabasov, S.
Markesteijn, A.

Download

[img]

Version: Accepted Version


Export / Share Citation


Statistics

Additional statistics for this record