Self-Diffusion Coefficients of Lennard-Jones Liquids and Gases for Various Models in the Modified Free Volume Theory:Tables

TL;DR

This paper provides tables of self-diffusion coefficients for Lennard-Jones liquids and gases across various models and compares their accuracy with molecular dynamics simulations, highlighting the reliability of the $D_{CERC}$ formula.

Contribution

It offers a comprehensive set of diffusion coefficient tables for Lennard-Jones models and evaluates the accuracy of different formulas against simulation data.

Findings

$D_{CERC}$ formula is accurate within 4% of simulation results.

Tables cover a range of reduced temperatures and densities.

$D_{CERC}$ is the most reliable formula among those tested.

Abstract

We present tables for self-diffusion coefficients of the Lennard-Jones liquids and gases for various model formulas in the modified free volume theory of diffusion in the case of reduced temperatures $T^{\ast}=6.0$, 4.0, 1.3, 1.0, 0.8, 0.7 with reduced density ranging from $\rho^{\ast}=0.025$ to 1. Their accuracies are compared with the molecular dynamic simulation results. In the gas and liquid density regimes, the formula $D_{CERC}$ for the self-diffusion coefficient is accurate within maximum 4% of the molecular dynamics simulation values reported in the literature. It is the most reliable among the formulas presented