The solvation structure of an electrolyte, i.e. the arrangement of ions and solvent molecules in the electrolyte, strongly governs its transport properties as well as its chemical and electrochemical stability. Through electrolyte simulations, we establish direct connections between experimentally measurable properties and local molecular-scale coordination environments.
We use classical molecular dynamics and lattice fluid theories to interpret experimental data and translate theoretical insights into measurable outcomes. We focus on organic and aqueous lithium-ion battery electrolytes, examining how solvation structure impacts stability at metallic electrodes and battery cathodes and anodes. These computational methods complement our experimental X-ray spectroscopy studies, allowing us to link electrode surface products to the intrinsic reactivity of electrolyte constituents.
Specific areas of active research include:
- Understanding how salt concentration affects solvent stability in both aqueous and organic electrolytes.
- Investigating the role of additives (e.g., urea, methylurea) in shaping the solvation structure and electrochemical stability of water-in-salt electrolytes.
- Exploring the solvation behavior of fluorine-free, mixed-cation water-in-salt electrolytes for lithium-ion batteries.
- Developing lattice fluid theories to elucidate how variations in solvation characteristics influence transport properties and the electrolyte’s chemical potential.