Our research focuses on exploring the structure and functionality of single-layer and multilayer Covalent Organic Frameworks (COFs) for advanced applications across various fields. One of our primary areas of interest is gas separation, where COFs have emerged as promising materials due to their uniform, high-density, sub-nanometer pores that offer exceptional selectivity and tunability.

We are particularly focused on understanding the adsorption and separation mechanisms of carbon dioxide (CO₂) within COFs. This is a crucial step toward designing efficient materials for CO₂ capture which is an essential challenge for sustainable energy systems and environmental purification technologies.

To investigate these phenomena, we employ a multiscale modeling approach that integrates Molecular Dynamics (MD), Grand Canonical Monte Carlo (GCMC) simulations, and Density Functional Theory (DFT). This combination allows us to explore both the atomistic dynamics and the thermodynamics of gas-framework interactions, leading to deeper insight and more predictive material design.