Predicting Ionic Conductivity of Imidazolium-Based Ionic Liquid Mixtures Using Quantum-Mechanically Derived Partial
Ashutosh Kumar Verma1, Amey S Thorat1, Jindal K Shah1
1School of Chemical Engineering, Oklahoma State University, Stillwater, Oklahoma 74078, United States.
The Journal of Physical Chemistry. B
|February 21, 2025
Summary
Ionic liquid mixtures properties can be tuned by adjusting ion charges. Molecular dynamics simulations show cation charge varies linearly with anion concentration, improving property predictions.
Area of Science:
- Materials Science
- Computational Chemistry
Background:
- Ionic liquids (ILs) properties are tuned by ion design, with IL-IL mixtures offering a simple alteration method.
- Simulations of binary IL mixtures often assume fixed ion charges, neglecting concentration-dependent electronic environment changes.
Purpose of the Study:
- To investigate the effect of changing electronic environments in binary ionic liquid mixtures.
- To develop a more accurate simulation model for IL-IL mixtures by accounting for concentration-dependent charge variations.
Main Methods:
- Conducted molecular dynamics (MD) simulations for various binary IL mixtures with a common cation [C2mim].
- Derived partial charges using density functional theory (DFT) calculations in the condensed phase to evaluate electronic environment changes.
- Investigated mixtures of [BF4]/[DCA], [BF4]/[NTF2], [BF4]/[TFO], and [TFO]/[NTF2] anions.
Main Results:
- Observed that cation and anion charges in pure ILs depend on cation-anion pairings.
- Found that cation charge varies linearly with the concentration of specific anions.
- Demonstrated that this charge variation model improves agreement with experimental density and ionic conductivity.
Conclusions:
- The electronic environment in IL-IL mixtures is concentration-dependent and affects ion charges.
- Accounting for these charge variations in simulations leads to more accurate predictions of IL mixture properties.
- This approach enhances the molecular simulation of ionic liquid mixtures.
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