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

Autori
Vučemilović-Alagić, Nataša ; Banhatti, Radha D. ; Stepić, Robert ; Wick, Christian R. ; Berger, Mario Gaimann, Daniel ; Bear, Andreas ; Harting, Jens ; Smith, David Matthew ; Smith, Ana-Sunčana

Izvornik
Data in brief (2352-3409) 28 (2020); 104794, 11

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
ionic liquid ; nanoconfinement ; molecular dynamics simulations ; radial distributions ; interface-normal number density

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Interdisciplinarne prirodne znanosti

Napomena
Excellence Cluster "Engineering of Advanced Materials" at the FAU, DAAD project Multiscale Modelling of Supported Ionic Liquid Phase Catalysis (2017–2018)

POVEZANOST RADA