A Direct Two-Dimensional Pressure Formulation in Molecular Dynamics

TL;DR

This paper introduces a direct 2D pressure estimation method for molecular dynamics simulations that significantly reduces computational cost while maintaining accuracy, validated on liquid and vapor argon systems.

Contribution

The paper presents a novel direct 2D pressure calculation approach that replaces traditional 3D convolutions, improving efficiency in MD simulations.

Findings

The method is faster than traditional 3D approaches.

It maintains accuracy comparable to 3D methods.

Validated on liquid film and argon vapor systems.

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.