A Direct Two-Dimensional Pressure Formulation in Molecular Dynamics
Chemical Physics
2018-06-18 v2 Computational Engineering, Finance, and Science
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
Cite
@article{arxiv.1607.05093,
title = {A Direct Two-Dimensional Pressure Formulation in Molecular Dynamics},
author = {Sumith Yesudasan and Sibi K. Chacko},
journal= {arXiv preprint arXiv:1607.05093},
year = {2018}
}
Comments
Replaced with an improvised version