A direct two-dimensional pressure formulation in molecular dynamics

Sumith YD; Shalabh C. Maroo

doi:10.1016/j.jmgm.2017.12.006

A direct two-dimensional pressure formulation in molecular dynamics

Sumith YD, Shalabh C. Maroo

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions. In this work, we develop a direct 2D pressure field estimation method which is much faster than 3D methods without losing accuracy. The method is validated with MD simulations on two systems: a liquid film and a cylindrical drop of argon suspended in surrounding vapor.

Original language	English (US)
Pages (from-to)	230-234
Number of pages	5
Journal	Journal of Molecular Graphics and Modelling
Volume	79
DOIs	https://doi.org/10.1016/j.jmgm.2017.12.006
State	Published - Jan 2018
Externally published	Yes

Keywords

Atomistic
Continuum
Hardy stress
Local pressure
Molecular dynamics

ASJC Scopus subject areas

Spectroscopy
Physical and Theoretical Chemistry
Computer Graphics and Computer-Aided Design
Materials Chemistry

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10.1016/j.jmgm.2017.12.006

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abstract = "Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions. In this work, we develop a direct 2D pressure field estimation method which is much faster than 3D methods without losing accuracy. The method is validated with MD simulations on two systems: a liquid film and a cylindrical drop of argon suspended in surrounding vapor.",

keywords = "Atomistic, Continuum, Hardy stress, Local pressure, Molecular dynamics",

author = "Sumith YD and Maroo, {Shalabh C.}",

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AB - Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions. In this work, we develop a direct 2D pressure field estimation method which is much faster than 3D methods without losing accuracy. The method is validated with MD simulations on two systems: a liquid film and a cylindrical drop of argon suspended in surrounding vapor.

KW - Atomistic

KW - Continuum

KW - Hardy stress

KW - Local pressure

KW - Molecular dynamics

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JO - Journal of Molecular Graphics and Modelling

JF - Journal of Molecular Graphics and Modelling

ER -

A direct two-dimensional pressure formulation in molecular dynamics

Abstract

Keywords

ASJC Scopus subject areas

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