The selection of an appropriate electrolyte is an important consideration in the design of next-generation batteries. Low-cost Na ion based as well as multivalent Al and Mg batteries have assumed the role of attractive alternatives to Lithium ion batteries for dispensing and storage of energy. Here, we perform in silico based molecular dynamics simulation (MD) study on a variety of electrolytes and salt for Li ion batteries and beyond. We will present our in silico strategy that utilizes thermodynamic and kinetic descriptors derived from atomistic simulations to rank-order various electrolytes (alkyl carbonates as well as some model ionic liquids) for a given ionic species of interest. In designing new electrolytes, it is generally preferred to have high solubility of the salt. We also determine the heats of vaporization of the various organic electrolytes and this information will be used to identify the operational range and safety aspects of the electrolyte. Electrolytes with low heat of vaporization can be considered unsafe. Additionally, the MD simulation trajectories will also be used to calculate the diffusivity of the ions in the various electrolytes. Additional transport metrics such as activation barriers to diffusion, ionic conductivity are used to refine the rank order of the electrolytes, in addition to the thermodynamics and equilibrium considerations. Determination of micro-structure suggests varying degree of coordination of the solvated ion with these electrolytes commensurate with the ion solvation energetics. Suitable comparisons of computational predictions are made with experimental results. Collectively, this would form an apriori, in silico study informing experiments and would be a useful tool and metric for screening variety of solvent and electrode candidates in terms of their ability to be used for battery applications.

In silico screening and rank-order of electrolytes for Li-ion batteries and beyond

251st National Meeting (2016)

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