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Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations
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...
Autores principales: | , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6909096/ https://www.ncbi.nlm.nih.gov/pubmed/31871969 http://dx.doi.org/10.1016/j.dib.2019.104794 |
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author | Vučemilović-Alagić, Nataša Banhatti, Radha D. Stepić, Robert Wick, Christian R. Berger, Daniel Gaimann, Mario U. Baer, Andreas Harting, Jens Smith, David M. Smith, Ana-Sunčana |
author_facet | Vučemilović-Alagić, Nataša Banhatti, Radha D. Stepić, Robert Wick, Christian R. Berger, Daniel Gaimann, Mario U. Baer, Andreas Harting, Jens Smith, David M. Smith, Ana-Sunčana |
author_sort | Vučemilović-Alagić, Nataša |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6909096 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-69090962019-12-23 Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations Vučemilović-Alagić, Nataša Banhatti, Radha D. Stepić, Robert Wick, Christian R. Berger, Daniel Gaimann, Mario U. Baer, Andreas Harting, Jens Smith, David M. Smith, Ana-Sunčana Data Brief Materials Science 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. Elsevier 2019-11-23 /pmc/articles/PMC6909096/ /pubmed/31871969 http://dx.doi.org/10.1016/j.dib.2019.104794 Text en © 2019 The Author(s) http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Materials Science Vučemilović-Alagić, Nataša Banhatti, Radha D. Stepić, Robert Wick, Christian R. Berger, Daniel Gaimann, Mario U. Baer, Andreas Harting, Jens Smith, David M. Smith, Ana-Sunčana Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations |
title | Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations |
title_full | Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations |
title_fullStr | Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations |
title_full_unstemmed | Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations |
title_short | Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations |
title_sort | structural characterization of an ionic liquid in bulk and in nano-confined environment using data from md simulations |
topic | Materials Science |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6909096/ https://www.ncbi.nlm.nih.gov/pubmed/31871969 http://dx.doi.org/10.1016/j.dib.2019.104794 |
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