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

被引：14
|
作者：
Scukins, A. [1 ]
Nerukh, D. [1 ]
Pavlov, E. [1 ,2 ]
Karabasov, S. [3 ]
Markesteijn, A. [3 ]
机构：
[1] Aston Univ, Syst Analyt Res Inst, Birmingham B4 7ET, W Midlands, England
[2] Kiev Natl Taras Shevchenko Univ, Fac Phys, UA-03127 Kiev, Ukraine
[3] Queen Mary Univ London, London E1 4NS, England
来源：
EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS | 2015年 / 224卷 / 12期
基金：
英国工程与自然科学研究理事会;
关键词：
LIQUID WATER; DYNAMICS; SIMULATIONS; CONTINUUM; PARTICLE; SCHEME; FLUID;
D O I：
10.1140/epjst/e2015-02409-8
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
引用
收藏
页码：2217 / 2238
页数：22
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