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

A. Scukins; D. Nerukh; E. Pavlov; S. Karabasov; A. Markesteijn

doi:10.1140/epjst/e2015-02409-8

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

Aston University

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	2217-2238
Number of pages	22
Journal	The European Physical Journal: Special Topics
Volume	224
Issue number	12
Early online date	22 Jun 2015
DOIs	https://doi.org/10.1140/epjst/e2015-02409-8
Publication status	Published - Sept 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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10.1140/epjst/e2015-02409-8

Molecular dynamics_hydrodynamics implementation of two dimensional “Mercedes Benz” water model
The final publication is available at Springer via http://dx.doi.org/10.1140/epjst/e2015-02409-8
Accepted author manuscript, 1.18 MB

http://link.springer.com/article/10.1140%2Fepjst%2Fe2015-02409-8

Cite this

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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.",

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AU - Markesteijn, A.

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

Abstract

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