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My current research interests focus on the implementation of multi-scale computational approaches to probe the physical and chemical properties of porous materials, typically metal-organic frameworks. The main research topics including:

Theoretical investigations of emerging materials based on structure prediction algorithms and crystal structure inverse design approaches, with particular interest in the theoretical design of novel two-dimensional MOFs.

Mechanism studies of the separation processes of the MOFs-based membranes, primarily involve the simulation of the separation process of gases and/or liquids. The main simulation methodology used is large-scale non-equilibrium molecular dynamics simulation.

Fundamental investigations of the unique physical properties of porous materials at finite temperature based on machine learning force fields, and the development of Monte-Carlo simulation schemes and non-equilibrium molecular dynamics simulation schemes based on machine learning force fields.