https://doi.org/10.1140/epjst/e2015-02409-8
Regular Article
Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model
1 Systems Analytics Research Institute, Aston University, Birmingham B4 7ET, UK
2 Faculty of Physics, Kiev National Taras Shevchenko University, Prospect Acad. Glushkova 4, Kiev 03127, UKraine
3 Queen Mary University of London, Mile End Rd, London E1 4NS, UK
a e-mail: scukinsa@aston.ac.uk
Received: 5 March 2015
Revised: 5 May 2015
Published online: 22 June 2015
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.
© EDP Sciences, Springer-Verlag, 2015
