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

作者：Scukins A^*; Nerukh D; Pavlov E; Karabasov S; Markesteijn A

来源：The European Physical Journal - Special Topics, 2015, 224(12): 2217-2238.

DOI：10.1140/epjst/e2015-02409-8

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.

• 出版日期2015-9