Project Description

State-of-the-art rechargeable lithium-ion batteries contain a flammable mixture of alkyl carbonates that serves as the electrolyte solvent; about one in a million lithium-ion batteries exhibits catastrophic failure, usually initiated by combustion of the solvent, which strongly motivates the development of safer lithium batteries without flammable components. Solidification of electrolytes—though the use of polymer electrolyte materials—can reduce the flammability of the electrolyte material but generally results in lower ionic conductivity.

Thomas Miller will provide both fundamental understanding and prediction of high-conductivity, non-flammable, solid polymer electrolytes for lithium-ion batteries. As part of an established collaboration, Thomas Miller’s proposed simulations will drive the screening and design of new polymer electrolytes, as well as the detailed understanding of ion diffusion mechanisms; promising polymer electrolyte candidates will then be synthesized, and their ion transport characteristics will be measured and tested in full cells.

In the first year of activity, Miller’s team will first screen a set of 500 chemically diverse classes of polymers for high ion conductivity and solubility under dilute salt conditions and then screen over 5000 polymer sequences from the most-promising classes to identify specific polymer sequences that merit experimental synthesis and characterization. The screening of polymer materials will be employed using the Chemically Specific Dynamic Bond Percolation (CS-DBP) model, which recently been developed and validated in the Miller group. In the second year of activity, these candidate polymer sequences will be further investigated under conditions of moderate-to-high salt conditions, yielding fundamental insights into the mechanisms of ion-conductivity under practical conditions.

Success of this research effort will advance battery technologies that are critical for transportation and other large-scale energy storage applications. The team’s research approach, in which the theoretical and computational predictions form the proposed work are seamlessly integrated with experimental synthesis and characterization, offers a powerful paradigm for the development of advanced materials.

Allocation History

Source Hours Start Date End Date