Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations

Nataša Vučemilović-Alagić, Radha D. Banhatti, Robert Stepić, Christian R. Wick, Daniel Berger, Mario U. Gaimann, Andreas Baer, Jens Harting, David M. Smith (Corresponding author), Ana Sunčana Smith (Corresponding author)

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    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” [1], 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.

    Original languageEnglish
    Article number104794
    Number of pages11
    JournalData in Brief
    Publication statusPublished - Feb 2020


    • Ionic liquid
    • Nanoconfinement
    • Molecular dynamics simulations
    • Radial distributions
    • Interface-normal number density

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