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

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  • A. Representation of Molecular Systems Across Scales
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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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Authors and Affiliations

  1. Systems Analytics Research Institute, Aston University, Birmingham, B4 7ET, UK

    A. Scukins, D. Nerukh & E. Pavlov

  2. Faculty of Physics, Kiev National Taras Shevchenko University, Prospect Acad. Glushkova 4, Kiev, 03127, Ukraine

    E. Pavlov

  3. Queen Mary University of London, Mile End Rd, London, E1 4NS, UK

    S. Karabasov & A. Markesteijn

Authors
  1. A. Scukins
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  2. D. Nerukh
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  3. E. Pavlov
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  4. S. Karabasov
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  5. A. Markesteijn
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Correspondence to A. Scukins.

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Scukins, A., Nerukh, D., Pavlov, E. et al. Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model. Eur. Phys. J. Spec. Top. 224, 2217–2238 (2015). https://doi.org/10.1140/epjst/e2015-02409-8

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  • DOI: https://doi.org/10.1140/epjst/e2015-02409-8

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