Local stress tensor calculation by the method-of-plane in microscopic systems with macroscopic flow: A formulation based on the velocity distribution function

Kusudo, Hiroki; Omori, Takeshi; Yamaguchi, Yasutaka

Journal of Chemical Physics, 2021, 155(18), 184103

Number of Access:383（2025-11-05 02:08 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/97802

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Title
Local stress tensor calculation by the method-of-plane in microscopic systems with macroscopic flow: A formulation based on the velocity distribution function
Creator
CreatorName
Kusudo, Hiroki
NRID
1000070467546 1000070467546
CreatorName
Omori, Takeshi
NRID
1000030346192 1000030346192
ORCID
0000-0002-8000-8437 0000-0002-8000-8437
researchmap permalink
yasutaka_yamaguchi yasutaka_yamaguchi
Scopus Author ID
15849815900 15849815900
CreatorName
Yamaguchi, Yasutaka
Description
Kusudo H., Omori T., Yamaguchi Y.. Journal of Chemical Physics 155(18), 184103 (2021); licensed under a Creative Commons Attribution (CC BY) license.
Abstract
In this work, we developed a calculation method of local stress tensor applicable to non-equilibrium molecular dynamics (NEMD) systems, which evaluates the macroscopic momentum advection and the kinetic term of the stress in the framework of the Method-of-Plane (MoP), in a consistent way to guarantee the mass and momentum conservation. From the relation between the macroscopic velocity distribution function and the microscopic molecular passage across a fixed control plane, we derived a method to calculate the basic properties of the macroscopic momentum conservation law including the density, the velocity, the momentum flux, and the two terms of the stress tensor, i.e., the interaction and the kinetic terms, defined on a surface with a finite area. Any component of the streaming velocity can be obtained on a control surface, which enables the separation of the kinetic momentum flux into the advection and stress terms in the framework of MoP, and this enables strict satisfaction of the mass and momentum conservation for an arbitrary closed control volume (CV) set in NEMD systems. We validated the present method through the extraction of the density, velocity, and stress distributions in a quasi-one-dimensional steady-state Couette flow system and in a quasi-2D steady-state NEMD system with a moving contact line. We showed that with the present MoP, in contrast to the volume average method, the conservation law was satisfied even for a CV set around the moving contact line, which was located in a strongly inhomogeneous region.
Publisher
American Institute of Physics Inc.
Source Title
Journal of Chemical Physics
Volume (Issue)
155(18)
Page
184103
Date of Issued
2021-11-14
Language
English
Handle URL
https://hdl.handle.net/11094/97802
PISSN
00219606
eISSN
10897690
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1063/5.0062889
Access Rights
open access
CopyRight
Copyright 2021 Author(s). This article is distributed under a Creative Commons Attribution (CC BY) License.
oaire:version
Version of Record
Category
学術雑誌論文 Journal Article