Molecular Dynamics Simulations of the O2- Ion Mobility in Dense Ne Gas at Low Temperature: Influence of the Repulsive Part of the Ion-Neutral Interaction Potential

TL;DR

This study uses molecular dynamics simulations to investigate how the repulsive part of the ion-neutral interaction potential affects O2- ion mobility in dense Neon gas near the critical point, revealing the importance of the potential's hardness.

Contribution

It introduces a comparative analysis of two ion-neutral interaction potentials with different repulsive parts and demonstrates the better agreement of the harder potential with experimental data.

Findings

Harder repulsive potential aligns better with experimental mobility data.

Ion mobility behavior is linked to neutral atoms in the first solvation shell.

Differences in potentials influence the physical understanding of ion transport.

Abstract

New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical point. Two ion-neutral interaction potentials have been used that differ by their repulsive part. We have observed that the potential with a harder repulsive part gives much better agreement with the experimental data. The differences with the softer repulsive potential previously used are discussed. We propose that the behavior of the ion mobility as a function of the gas density is related to the number of neutral atoms loosely bound in the first solvation shell around the ion.