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Transport Mechanisms Underlying Ionic Conductivity in Nanoparticle-Based Single-Ion Electrolytes

preprint
revised on 25.06.2020 and posted on 26.06.2020 by Sanket Kadulkar, Delia Milliron, Thomas Truskett, Venkat Ganesan
Recent studies have demonstrated the potential of nanoparticle-based single-ion conductors as battery electrolytes. In this work, we introduce a coarse-grained multiscale simulation approach to identify the mechanisms underlying the ion mobilities in such systems and to clarify the influence of key design parameters on conductivity. Our results suggest that for the experimentally studied electrolyte systems, the dominant pathway for cation transport is along the surface of nanoparticles, in the vicinity of nanoparticle-tethered anions. At low nanoparticle concentrations, connectivity of cationic surface transport pathways and conductivity increase with nanoparticle loading. However, cation mobilities are reduced when nanoparticles are in close vicinity, causing conductivity to decrease for suffciently high particle loadings. We discuss the impacts of cation and anion choice as well as solvent polarity within this picture and suggest means to enhance ionic conductivities in single-ion conducting electrolytes based on nanoparticle salts.

Funding

This research was primarily supported by the National Science Foundation through the Center for Dynamics and Control of Materials: an NSF MRSEC under Cooperative Agreement No. DMR-1720595. The authors acknowledge the Texas Advanced Computing Center (TACC) for providing computing resources that have contributed to the research results reported within this paper. We also acknowledge the Welch Foundation (Grant Nos. F-1599, F-1848 and F-1696) for support.

History

Email Address of Submitting Author

sanket.kadulkar@utexas.edu

Institution

University of Texas at Austin

Country

United States

ORCID For Submitting Author

0000-0002-2834-7677

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Version two

Licence

Exports