Background
Computational methods have been indispensable for accelerating electrolyte material design — MD, DFT, and their coupling with ML and AI are now standard. Macroscopic continuum models are faster and chemistry-agnostic, but their development has lagged behind the rapid advances in chemical knowledge over the past two decades.
Recent accomplishments
Supported by NSF CAREER, we derived a thermodynamic model that accurately predicts the potential of transition-metal electrodeposition in concentrated aqueous electrolytes.
Current and future research
The reaction thermodynamics, kinetics, and transport in concentrated electrolyte solutions can be modeled by a macroscopic continuum framework that integrates:
- Electrolyte structure via mass-action law for speciation
- Thermodynamics via the Nernst equation
- Kinetics via coupled ion–electron transfer theory
- Conduction via the Nernst–Einstein equation
Such a model enables high-throughput screening of the electrolyte design space and accelerates electrolyte design. We are applying the model for high-throughput electrolyte design screening.
Industry collaboration
Supported by an industry partner, we are currently quantifying and modeling how species distribution regulates charge-transfer kinetics and transport in iron-air batteries.