Diffusion Time-Scale Invariance, Markovization Processes and Memory Effects in Lennard-Jones Liquids

TL;DR

This paper introduces a theoretical approach to calculating diffusion coefficients in Lennard-Jones liquids based on time-scale invariance, validated by molecular dynamics data, and explores memory effects in diffusion processes.

Contribution

It presents a new theoretical framework for diffusion in Lennard-Jones liquids that accounts for time-scale invariance and memory effects, aligning well with simulation data.

Findings

Good agreement between theory and molecular dynamics data across various conditions

Quantitative estimates of statistical memory effects in diffusion

Identification of the role of non-Markovity in diffusion processes

Abstract

We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for Lennard-Jones system and a good agreement of our theory with these data over a wide range of densities and temperatures was obtained. By calculations of the non-Markovity parameter we have estimated numerically statistical memory effects of diffusion in detail.