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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Extension of transferable coarse-grained models to dicationic ionic liquids.
Majid Moosavi1, Zahra Ostadsharif Memar
1Department of Chemistry, University of Isfahan, Isfahan 81746-73441, Iran. m.mousavi@sci.ui.ac.ir.
Physical Chemistry Chemical Physics : PCCP
|October 21, 2020
Summary
This study successfully adapted coarse-grained (CG) models for di-cationic ionic liquids (DILs), showing good agreement with all-atom (AA) simulations for structural and volumetric properties. The CG model accelerates dynamic property calculations while maintaining trends observed in AA simulations.
Area of Science:
- Computational Chemistry and Materials Science
- Ionic Liquid Modeling and Simulation
Background:
- Coarse-grained (CG) models offer computational efficiency for simulating complex systems like ionic liquids (ILs).
- Previous CG models were developed for mono-cationic ILs (MILs), necessitating extension to di-cationic ILs (DILs) for broader applicability.
Purpose of the Study:
- To extend existing CG models of MILs to accurately represent DILs.
- To validate the transferability and accuracy of the developed CG model for DILs against all-atom (AA) simulations.
- To investigate the volumetric, structural, and dynamical properties of DILs using the validated CG model.
Main Methods:
- Development and refinement of CG models for DILs using molecular dynamics (MD) simulations.
- Comparison of CG simulation results (density, radial distribution functions (RDFs), diffusion coefficients) with AA simulations for [C5(mim)2][BF4]2.
- Validation of the selected CG model's transferability to a series of DILs ([Cn(mim)2][BF4]2, n=3, 6, 9, 12) across various thermodynamic conditions.
Main Results:
- The optimized CG model demonstrated high accuracy, with average density deviations below 2% compared to AA simulations.
- Densities and isobaric expansion coefficients consistently decreased with increasing temperature and alkyl chain length in both CG and AA models.
- CG simulations accurately reproduced structural properties (RDFs, domain segregation, order parameters) and showed comparable trends for dynamical properties (diffusion coefficients, conductivity, transference numbers) to AA simulations, albeit with accelerated dynamics.
Conclusions:
- The developed CG model provides a computationally efficient and accurate method for simulating DILs.
- The model successfully captures key volumetric, structural, and dynamical behaviors of DILs, enabling faster exploration of their properties.
- The findings support the use of this CG model for large-scale simulations and design of DILs with tailored properties.
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