Presentation will focus on two areas: 1) prediction and understanding of bulk and interfacial properties of aqueous electrolytes and hybrid electrolytes from molecular dynamics (MD) simulations with a focus on lithium and zinc salts; 2) insight into bulk properties and interfacial reactivity of polysulfides from MD simulations and DFT calculations. After a brief overview of the nano-domain structure and its influence of the mechanism of ion transport observed in previous MD simulations of the salt-in-water and water-in-salt electrolytes containing LiTFSI, LiCF3SO3, NaCF3SO3 salts, hybrid aqueous electrolytes containing multiple salts will be discussed. Addition of the second salt modifies the nano-domain structure of the water-in-salt electrolytes containing LiTFSI salt with the ramifications to the transport mechanism. The interfacial MD simulations uncovered that in the highly concentrated aqueous electrolytes water molecules often were excluded from the direct interaction with the positively charged electrode surfaces, providing an additional mechanism for controlling interfacial reactivity that was not present in traditional electrolytes with a low salt concentration. Moreover, we found that depending on the anion chemical structure, the anions could be designed to preferentially adsorb or desorb from the positive electrode with increasing electrode potential in the mixed solvent electrolytes giving new avenues for controlling ion and solvent electro-sorption.

Molecular simulation studies of the bulk electrolytes and interfaces for beyond Li-ion

2019 Fall National Meeting

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