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Updated: Jun 10, 2026

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
Published on: August 12, 2013
Molecular dynamics simulations of lithium alkyl carbonates
Oleg Borodin1, Grant D Smith, Peng Fan
1Department of Materials Science & Engineering, University of Utah, Salt Lake City, Utah 84112-0560, USA.
Abstract:
A quantum chemistry-based many-body polarizable force field has been developed for two model solid-electrolyte interphase (SEI) components: dilithium ethylene dicarbonate (Li(2)EDC) and lithium methyl carbonate (LiMC). Molecular dynamics (MD) simulations of amorphous Li(2)EDC and LiMC were performed at temperatures from 393 to 600 K. Simulations reveal that Li(+) is coordinated by approximately 4.6 oxygen atoms from -COO(-) groups coming from different alkyl carbonate molecules. Charge transport in Li(2)EDC was found to be almost entirely due to Li(+). The temperature dependence of the ionic conductivity of the SEI model compounds Li(2)EDC and LiMC was found to be significantly stronger than that of liquid electrolytes (e.g., ethylene carbonate + LiTFSI), yielding extrapolated conductivities of the Li(2)EDC on order of 10(-10) S/cm at -30 degrees C.
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