Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations.
Interface-normal number density
Ionic liquid
Molecular dynamics simulations
Nanoconfinement
Radial distributions
Journal
Data in brief
ISSN: 2352-3409
Titre abrégé: Data Brief
Pays: Netherlands
ID NLM: 101654995
Informations de publication
Date de publication:
Feb 2020
Feb 2020
Historique:
received:
24
05
2019
revised:
04
10
2019
accepted:
04
11
2019
entrez:
25
12
2019
pubmed:
25
12
2019
medline:
25
12
2019
Statut:
epublish
Résumé
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.
Identifiants
pubmed: 31871969
doi: 10.1016/j.dib.2019.104794
pii: S2352-3409(19)31149-7
pii: 104794
pmc: PMC6909096
doi:
Types de publication
Journal Article
Langues
eng
Pagination
104794Informations de copyright
© 2019 The Author(s).
Références
J Comput Chem. 2005 Dec;26(16):1701-18
pubmed: 16211538
J Chem Phys. 2017 May 7;146(17):170901
pubmed: 28477594
Angew Chem Int Ed Engl. 2000 Nov 3;39(21):3772-3789
pubmed: 11091453
J Chem Phys. 2016 Apr 14;144(14):144103
pubmed: 27083704
J Phys Chem B. 2007 May 10;111(18):4867-76
pubmed: 17408255
J Colloid Interface Sci. 2019 Oct 1;553:350-363
pubmed: 31220709
Data Brief. 2019 Nov 23;28:104794
pubmed: 31871969
Angew Chem Int Ed Engl. 2019 Jan 14;58(3):741-745
pubmed: 30467935
J Comput Chem. 2003 Dec;24(16):1999-2012
pubmed: 14531054