My goal is to design better ionic liquid (IL) for lithium battery and redox flow battery using molecular dynamic (MD) simulation and evolutionary algorithm. Ionic liquid has shown great potential in application in battery as electrolyte or solvent because of it has larger electrochemical stability window compared to aqueous electrolyte. Yet, the reported results on IL electrolyte is far from ideal, and it takes huge workload to design and experiment new ionic liquid. Computational simulation can be a good solution to this dilemma: The General AMBER Force Field (GAFF) MD simulation can accurately predict thermodynamic and transport properties of many ionic liquids including viscosity and self-diffusivity; Evolutionary algorithm can automatically cross two exited molecular or modify molecular by mutation to breed new species. Combine two approach is a promising approach to design ideal molecular in reasonable time frame.
Advisor Jim Pfaendtner -Chemical Engineering