Expansion dynamics of Lennard-Jones systems

TL;DR

This paper investigates the expansion behavior of Lennard-Jones systems, comparing molecular dynamics with a statistical ensemble approach, revealing good predictions for global observables but notable differences in detailed configurations.

Contribution

It introduces a statistical ensemble model for Lennard-Jones system expansion and assesses its accuracy against dynamical simulations.

Findings

Global observables are well-predicted by the model

Significant deviations occur in configuration-space details

Implications for finite physical systems are discussed

Abstract

The dynamics of the expansion of a Lennard-Jones system, initially confined at high density and subsequently expanding freely in the vacuum, is confronted to an expanding statistical ensemble, derived in the diluted quasi-ideal Boltzmann approximation. The description proves to be fairly accurate at predicting average one-body global observables, but important deviations are observed in the configuration-space structure of the events. Possible implications for finite expanding physical systems are outlined.