Gas adsorption and separation in porous solid materials

Computational investigation of gas adsorption and separation in different porous solid absorbents. For instance, carbide-derived carbon (CDC) is a new disordered porous carbon structure, and incompleted etching of carbide precursors produces residual metals in CDCs that may enhance acid gas uptake. Ordered porous structures such as porous aromatic framework (PAF) and metal organic framework (MOF) may also be further functionalized by organic/inorganic groups for gas separation. Other studies that related to CDC project are the Al-C COMB potential development and 2D materials such as graphene, MXene and hybrid systems. Methods applied in my studies include first-principle calculations, molecular dynamics simulations and Monte Carlo simulations.