Harnessing Molecular Simulation of the DLVO Potential to Engineer New Battery Technologies

Safety has been one of the most pressing issues in the world of modern battery design, with flammability and volatility of modern electrolytes seriously hindering functionality. A promising alternative to current electrolyte solvents are ionic liquids, which are inflammable and allow for higher concentrations of energy. By forming a colloidal gel within the liquid electrolyte, the stability and lifetimes of these electrolytes can also be dramatically increased, but the gel's phase behavior in a highly-concentrated electrolyte is not yet fully understood. Simulating gel behavior using molecular dynamics (MD) simulation proves to be more efficient and flexible than experimentally doing so, which is ideal in testing a wide range of colloids. This study uses MD simulation rooted in modified Derjaguin, Landau, Vervey, and Overbeek (DLVO) theory to identify the phase behavior of the colloidal system. These results can then prove to be a basis for experimental development of a colloidal-gel electrolyte given pragmatic constraints. Preliminary data indicates a colloidal phase change corresponds to clear changes in Topological Data Analysis (TDA) plot, indicating that the phase changes are correlated with significant configurational changes in the structure of the colloids.