This title appears in the Scientific Report :
2020
Please use the identifier:
http://dx.doi.org/10.1016/j.dib.2019.104794 in citations.
Please use the identifier: http://hdl.handle.net/2128/24675 in citations.
Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations
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 environmentobtained using MD simulations. These data supplement thosepresented in the paper“Insights from Molecular Dynamics Simu-lations on Structural Organization and Diffusive Dynamics...
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Personal Name(s): | Vučemilović-Alagić, Nataša |
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Banhatti, Radha D. / Stepić, Robert / Wick, Christian R. / Berger, Daniel / Gaimann, Mario U. / Baer, Andreas / Harting, Jens / Smith, David M. / Smith, Ana-Sunčana (Corresponding author) | |
Contributing Institute: |
Helmholtz-Institut Erlangen-Nürnberg Erneuerbare Energien; IEK-11 |
Published in: | Data in Brief, 28 (2020) S. 104794 - |
Imprint: |
Amsterdam [u.a.]
Elsevier
2020
|
PubMed ID: |
31871969 |
DOI: |
10.1016/j.dib.2019.104794 |
Document Type: |
Journal Article |
Research Program: |
Solar cells of the next generation |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/24675 in citations.
This article contains data on structural characterization of the[C2Mim][NTf2] in bulk and in nano-confined environmentobtained using MD simulations. These data supplement thosepresented in the paper“Insights from Molecular Dynamics Simu-lations on Structural Organization and Diffusive Dynamics of anIonic Liquid at Solid and Vacuum Interfaces”[1], where forcefieldswith three different charge methods and three charge scalingfactors were used for the analysis of the IL in the bulk, at theinterface with the vacuum and the ILfilm in the contact with ahydroxylated alumina surface. Here, we present details on theconstruction of the model systems in an extended detailedmethods section. Furthermore, for best parametrization, structural |