Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment from MD simulations

TL;DR

This paper provides detailed molecular dynamics simulation data on the structural organization of the ionic liquid [C2Mim][NTf2] in bulk and nano-confined environments, complementing previous studies with various charge models.

Contribution

It offers an extended detailed methodology and analysis of structural and dynamic properties of the ionic liquid in different environments for better parametrization.

Findings

Structural organization data of IL in bulk and confined environments.

Comparison of force field charge methods and scaling factors.

Insights into IL behavior at interfaces and within confined spaces.

Abstract

This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics Simulations on Structural Organization and Diffusive Dynamics of an Ionic Liquid at Solid and Vacuum Interfaces, where force fields with three different charge methods and three charge scaling factors were used for the analysis of the IL in the bulk, at the interface with the vacuum and the IL film in the contact with a hydroxylated alumina surface. Here, we present details on the construction of the model systems in an extended detailed methods section. Furthermore, for best parametrization, structural and dynamic properties of IL in different environment are studied with certain features presented herein.