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 journalArticlepeer-review


    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
    Issue number12
    Early online date22 Jun 2015
    Publication statusPublished - Sept 2015

    Bibliographical note

    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


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