Non-uniqueness of local stress of three-body potentials in molecular simulations

Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we introduce a force center of a three-body potential and propo...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2016-10
Main Authors: Nakagawa, Koh M, Noguchi, Hiroshi
Format: Article
Language:English
Subjects:
Angular momentum
Decomposition
Mechanical properties
Molecular dynamics
Simulation
Stress concentration
Stress distribution
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we introduce a force center of a three-body potential and propose different force decompositions that also satisfy the conservation of translational and angular momentum. We compare the force decompositions by stress-distribution magnitude and discuss their difference in the stress profile of a bilayer membrane using coarse-grained and atomistic molecular dynamics simulations.
ISSN:2331-8422
DOI:10.48550/arxiv.1607.08304