Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD
Nataša Vučemilović-Alagić1,2, Radha D Banhatti1, Robert Stepić1,2
1Group for Computational Life Sciences, Department of Physical Chemistry, Ruđer Bošković Institute, Bijenička 54, 10000, Zagreb, Croatia.
Data in Brief
|December 25, 2019
Summary
This study characterizes the ionic liquid [C2Mim][NTf2] using molecular dynamics simulations. Data reveal its structural and dynamic properties in bulk and confined settings, aiding force field parametrization.
Area of Science:
- Materials Science
- Computational Chemistry
- Physical Chemistry
Background:
- Ionic liquids (ILs) are tunable solvents with unique properties.
- Understanding IL behavior in confined environments is crucial for applications.
- Previous studies explored ILs at interfaces using various simulation parameters.
Purpose of the Study:
- To provide detailed data on the structural characterization of [C2Mim][NTf2].
- To supplement existing research on ILs at interfaces and in bulk.
- To present detailed methods for model system construction and IL parametrization.
Main Methods:
- Molecular dynamics (MD) simulations were employed.
- Analysis of structural and dynamic properties of the ionic liquid.
- Detailed methods section for model system construction.
Main Results:
- Structural characterization of [C2Mim][NTf2] in bulk and nano-confined environments.
- Data on IL properties relevant to force field parametrization.
- Insights into IL behavior at solid-liquid and vacuum interfaces.
Conclusions:
- The presented data enhance understanding of [C2Mim][NTf2] behavior.
- Detailed simulation methods facilitate reproducibility and further research.
- Findings support accurate force field development for ionic liquids.
Keywords:
Interface-normal number densityIonic liquidMolecular dynamics simulationsNanoconfinementRadial distributionsMore Related Videos
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