Research

My research interest focuses on multi-scale simulations and modeling of complex systems. For example, we employed DFT, ab-initio MD, classical MD, Reactive Force Field, Monte Carlo, non-equilibrium thermodynamics, and continuum description to study chemical, physical, mechanical properties of various system. List of some projects:

• Computational Catalyst

• Heat and mass transport at nanoscale

• Simulation of CO₂ capture and transport

• Small System method

• Gas hydrate

• Simulation of Zeolite synthesis process