Research projects
Constant potential molecular dynamics (CPMD) simulations of supercapacitors
We develop a constant potential molecular dynamics (CPMD) method to simulate the electrochemical double layer (EDL) at the interface between a solid electrode and an ionic liquid electrolyte. The CPMD method allows us to control the potential of the electrode, enabling us to study the EDL structure and dynamics under realistic conditions.
Highlighted related publications:
- “Constant charge method or constant potential method: Which is better for molecular modeling of electrical double layers?.” Journal of Energy Chemistry, 2024.
- “Co-ion desorption as the main charging mechanism in metallic 1T-MoS2 supercapacitors.” ACS Nano, 2022.
Microscopic modeling of supercapacitors
We use molecular dynamics simulations to study the structure and dynamics of supercapacitors at the atomic level. We investigate the effects of electrode material, electrolyte composition, and applied potential on the EDL structure, ion transport, and capacitance. We also explore the role of ion solvation structures and ion pairing in determining the EDL properties.
Highlighted related publications:
- “Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes.” Nature Materials, 2020.
- “Modeling of Nanomaterials for Supercapacitors: Beyond Carbon Electrodes.” ACS Nano, 2024.
Electrochemical interfaces
We investigate the structure and dynamics of electrochemical interfaces, including the solid-liquid interface and the solid-solid interface. We study how the composition and structures of the electrolyte and electrode materials affect the interfacial properties, such as ion adsorption and ion transport. We also develop methods to calculate the interfacial capacitance and resistance from molecular dynamics simulations.
Highlighted related publications:
- “Minimizing the electrosorption of water from humid ionic liquids on electrodes.” Nature Communications, 2018.
- “Regulation of SEI Formation by Anion Receptors to Achieve Ultra-Stable Lithium-Metal Batteries.” Angewandte Chemie International Edition, 2021.
Ion transport and diffusion in condensed electrolytes
We investigate the ion transport and diffusion mechanisms in condensed electrolytes, such as ionic liquids and water-in-salts. We develop graph-theory-based methods to analyze the ion transport pathways and identify the key factors that influence ion mobility. We also develop methods to calculate the diffusion coefficients and conductivity of condensed electrolytes from molecular dynamics simulations.
Highlighted related publications: