Computational Modeling and Simulation

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