Toward a Transferable Coarse-Grained Model for Glyme Electrolytes

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Abstract
Ether-based electrolytes have gained increasing attention for energy storage based on their utility as solvate ionic liquids at high concentration and their role in forming effective cointercalation complexes at graphite electrodes. While transferrable atomistic models have been proposed to describe glyme ether solutions at varying concentration and backbone chain lengths, coarse-grained models have not been extensively explored. The need for coarse-grained descriptions is emphasized by the formation of potentially mesoscale aggregate structures which enable efficient ion transport. Herein we describe a simple approach to developing such models using a combination of a charge smearing for long-ranged electrostatics and Boltzmann Inversion to develop short-ranged tabulated potentials. The impact of long-ranged interactions on electrolyte structure and the ingredients to the coarse-grained models are discussed along with the importance of system selection for training the short-ranged portion. Overall, the final model shows good transferability for diglyme and monoglyme, which share an emphasis on ion association, but fails to capture the solvent separated ionic structure of triglyme electrolytes.
Funding Information
  • Division of Chemistry (2154486)
  • Division of Chemistry (2154505)
  • Office of Advanced Cyberinfrastructure (2018933)
  • Villanova University

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