Estimation of a Gas Diffusion Coefficient by Fitting Molecular Dynamics Trajectories to Finite-Difference Simulations

TL;DR

This paper introduces a method to estimate the gas diffusion coefficient by fitting molecular dynamics simulations of argon and helium to finite-difference solutions of the diffusion equation, validated against experimental data.

Contribution

It presents a novel approach combining MD and FD simulations in two dimensions to accurately estimate diffusion coefficients from trajectory data.

Findings

The estimated diffusion coefficient closely matches experimental measurements.

MD binning parameters and FD grid spacing significantly affect the estimation accuracy.

The method effectively links microscopic simulations with macroscopic diffusion properties.

Abstract

A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are carried out using the LAMMPS software package. In addition, finite-difference (FD) calculations are used to solve the continuum diffusion equation for the argon concentration with a given diffusion coefficient. To contain the computational cost and facilitate data visualization, both MD and FD computations were done in two space dimensions. The MD argon trajectories were binned to the FD grid, and the optimal diffusion coefficient was estimated by minimizing the difference between the binned MD data and the FD solution with a nonlinear least squares procedure (Levenberg-Marquardt algorithm). Numerical results show the effect of the MD binning parameter and FD grid spacing. The estimated diffusion coefficient is compared to an experimental measurement.