My career is dedicated to exploring the relationships between the chemical structures and their properties using a broad spectrum of modeling and simulation techniques. I have been involved in developing atomistic structure models using molecular simulations, and working with various classical force fields, including customized parameters for metal organic frameworks. Aside from using off-the-shelf simulation packages, I have had experience in programming novel simulation methods for the high density and strong interaction systems like ionic liquids in the porous materials in supercapacitor and biosupercapacitor. Specifically, I implemented a multi-scale Hamiltonian approach to study the behavior of charged fluid in various electrode geometries and their capacitance performance using statistical mechanics and classical density functional theory. In addition, I have been using quantum calculations to find the optimization of structure and examine the molecular interactions (Lewis acid-base and blue-shifted hydrogen bond) in materials. Moreover, I know computer programming (Fortran, C++, python) and have data analysis skills. My project in the ARC Centre of Excellence in Exciton Science is exploring the crystal growth mechanism of metal halide perovskite using molecular simulations. In addition, I also invole in the study of mixed ligand shell distribution in the nanoparticles for photovolatic applications using Monte Carlo and Molecular dynamics simulation.
