(462d) Investigating Diffusivity of Solvated Ionic Liquids through Molecular Dynamics Screening
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Topical Conference: Innovations of Green Process Engineering for Sustainable Energy and Environment
- Time: Wednesday, October 31, 2018 - 8:45am-9:00am
While RTIL interaction with a limited number of organic solvents has been explored with molecular dynamics (MD), difficulties in predicting behavior remain due to the large design space and complex interactions of these systems. With this as motivation, we take a screening approach to expand our knowledge of RTIL-solvent interactions. As a result, we have implemented the necessary algorithms and force fields within MoSDeF to enable screening of [BMIM+][Tf2N-] solvated in 21 distinct solvents over a range of 18 different concentrations. Self-diffusivities of RTILs in each system are obtained by mean squared displacement (MSD) calculations in order to determine trends between RTIL transport, solvent selection, and solvent concentration. Additionally, we compute the ion pairs and ion cages in each system to provide insight into how the addition of each solvent affects RTIL structure. From the ability to sample a larger portion of the RTIL-solvent design space, we find that RTIL diffusivity increases with the bulk diffusivity of the pure solvent and increases with greater solvent concentration. The trends presented can further guide the selection of solvents and concentration for electrochemical applications of RTILs.
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