Computational Modeling and Simulation

computational modeling
Image from Gyeong Hwang's and Arumugam Manthiram's Controlling Polysulfide Diffusion in Li-S Batteries research project.

Intuitive materials design at UT is based on fundamental chemistry and physics concepts with an intimate coupling of experiments and theory. A robust back-and-forth dialogue between experimentalists and theorists allows for predictive capability and an in-depth model-based understanding of new phenomena that is then confirmed experimentally.

Computational Models at Different Length Scales

  • Atomistic first-principles modeling
  • Quantum mechanical models
  • Transition state and electronic structure models
  • Molecular simulations

Specific Applications of Methods

  • Prediction of contributing factors to capacitance/voltage profiles
  • Ion diffusion mechanisms
  • Understanding of surface chemistry and solid-solid and solid-liquid interfaces
  • Molecular simulations of polymer physics
  • Design of battery materials (cathodes, anodes, electrolytes, polymer electrolytes) based on fundamental understanding
  • Materials discovery

Faculty in This Area

Venkat Ganesan
Graeme Henkelman
Gyeong Hwang
Yuanyue Liu
Donald Siegel

Recent Research Projects

Design of Polymer Electrolytes with Machine Learning
Venkat Ganesan and Nathaniel Lynd

High Performance Solid-state Batteries: Understanding Salt Bonding with DFT Calculations
Yuanyue Liu and John Goodenough
Proceedings of the National Academy of Sciences

Predicting Stability Between Sulfide Solid Electrolytes and Li Metal Anodes
Donald Siegel
ACS Energy Letters

Controlling Polysulfide Diffusion in Li-S Batteries
Gyeong Hwang and Arumugam Manthiram
Materials Today Energy

High Voltage Cathode for Sodium Batteries
Graeme Henkelman and John Goodenough
Journal of the American Chemical Society

Modeling Paddlewheel Effect in Glassy Solid Electrolytes
Donald Siegel
Nature Communications

Polymer Polarity on Ion Transport
Venkat Ganesan and Nathaniel Lynd
ACS Macro Letters

Li-Zn Overlayer for Dendrite-free Li-metal Batteries
Graeme Henkelman and Buddie Mullins
ACS Applied Materials and Interfaces

Toward a Reversible Ca‐S Battery
Gyeong Hwang and Arumugam Manthiram
Advanced Energy Materials

Understanding Charge Storage in Hydrated Layered Solids
Yuanyue Liu and Guihua Yu
ACS Nano