THE MULTISCALE HYBRID METHOD WITH A LOCALIZED CONSTRAINT. II. HYBRID EQUATIONS OF MOTION BASED ON VARIATIONAL PRINCIPLES

被引：0
|
作者：
Bakumenko, M. [1 ,2 ]
Bardik, V. [1 ]
Farafonov, V. [3 ]
Nerukh, D. [2 ]
机构：
[1] Taras Shevchenko Natl Univ Kyiv, 2 Prosp Academician Glushkov, UA-03022 Kiev, Ukraine
[2] Aston Univ, Birmingham B4 7ET, England
[3] Kharkov Natl Univ, 4 Svobody Sq, UA-61022 Kharkiv, Ukraine
来源：
UKRAINIAN JOURNAL OF PHYSICS | 2024年 / 69卷 / 04期
基金：
英国工程与自然科学研究理事会; 欧盟地平线“2020”;
关键词：
molecular dynamics; multiscale method; control volume function; hydrodynamic equations; equation of motion; Principle of least action; Gauss principle; constraint; SCALING LAWS; CONTINUUM; PARTICLE; SIMULATIONS; FLUID; MODEL;
D O I：
10.15407/ujpe69.4.269
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A multiscale modelling framework that employs molecular dynamics and hydrodynamics principles has been developed to describe the dynamics of hybrid particles. Based on the principle of least action, the equations of motion for hybrid particles were derived and verified by using the Gauss principle of least constraints testifying to their accuracy and applicability under various system constraints. The proposed scheme has been implemented in a popular open -source molecular dynamics code GROMACS. The simulation for liquid argon under equilibrium conditions in the hydrodynamic limit ( s = 1 ) has demonstrated that the standard deviation of the density exhibits a remarkable agreement with predictions from a pure hydrodynamics model, validating the robustness of the proposed framework.
引用
收藏
页码：269 / 277
页数：9
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