Molecular Dynamics Simulations of the O2- Ion Mobility in Dense Neon Gas

TL;DR

This study uses molecular dynamics simulations to investigate the drift mobility of O2- ions in dense neon gas, providing insights into ion behavior in supercritical conditions and aligning with experimental trends.

Contribution

It offers the first detailed molecular dynamics analysis of O2- ion mobility in dense neon, explaining the behavior through solvation shell correlations.

Findings

Simulations closely match experimental mobility data.

Ion mobility decreases with increasing gas density.

Mobility behavior explained by solvation shell structure.

Abstract

We report here the results of Molecular Dynamics simulations of the drift mobility of negative oxygen ions in very dense neon gas in the supercritical phase. The simulations relatively well reproduce the trend of the experimental data. The rationalization of the mobility behavior as a function of the gas density is given in terms of the number of atoms correlated in the first solvation shell around the ion.