Transport properties of room temperature ionic liquids from classical molecular dynamics

TL;DR

This study uses classical molecular dynamics simulations to analyze the transport properties of room temperature ionic liquids, focusing on viscosities and conductivities across various temperatures and simulation parameters.

Contribution

It provides detailed insights into how simulation choices affect the computed transport properties of RTILs, advancing understanding of their physical behavior.

Findings

Viscosities and ionic conductivities vary with temperature.

System size and interaction potential influence simulation results.

RTILs exhibit high viscosities impacting practical applications.

Abstract

Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. Nonetheless their high viscosities pose serious limitations to the use of RTILs in practical applications. To elucidate some of the physical aspects behind transport properties of RTILs, extensive classical molecular dynamics (MD) calculations are reported. Bulk viscosities and ionic conductivities of butyl-methyl-imidazole based RTILs are presented over a wide range of temperatures. The dependence of the properties of the liquids on simulation parameters, e.g. system size effects and choice of the interaction potential, is analyzed.