Continuum Mechanics as a Computable Coarse-Grained Picture of Molecular Dynamics

被引:7
|
作者
DiCarlo, Antonio [1 ]
机构
[1] CECAM IT SIMUL Node, Rome, Italy
关键词
Molecular dynamics; Continuum mechanics; Space-time averaging; Streaming velocity; Thermal velocity; Stress; Hierarchical multiscale modelling; 82C22; 82C21; 74A25; 74A10; 82C80; SIMULATIONS; SYSTEMS; STRESS;
D O I
10.1007/s10659-019-09734-y
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In this paper, I determine the minimum amount of information that continuum mechanics needs to obtain from Newtonian molecular dynamics, in order to avail itself of stress-strain responses uniformly valid for a vast range of macroscopic regimes, being quantitatively determined by microscopic physical properties. Described from the opposite, bottom-up point of view, the procedure I put forward uses the basic kinematic and dynamical machinery of continuum mechanics to upscale molecular dynamics to the macroscopic level in a practicable and efficient way.
引用
收藏
页码:183 / 235
页数:53
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