Crosscut 2: Theory and simulation

Gain a fundamental understanding of the complex electrochemical processes from electrolytes, electrochemical interfaces and interphases to electrode growth and cell performance.

A combination of theory/modeling and experiments is essential for achieving fundamental mastery of the complex electrochemical processes, including: ionic solvation in the bulk, electrosorption of ions and additives, redox processes at electrode surfaces, electric double layer formation and structure, solid electrolyte formation, dissolution/precipitation of electrode materials occurring at the molecular to mesoscale, electrode morphology evolution, microstructure formation, and overall cell-scale transport.

This crosscut provides a strong theory/simulation basis to serve all six aims of the Aqueous Battery Consortium’s work.