Simulation Study of Gas–Framework Interactions in Porous Aromatic Frameworks (PAFs)

Porous aromatic frameworks (PAFs) are promising materials for gas adsorption due to their tunable chemical structure and high porosity. In this work, molecular simulation techniques were employed to investigate the interaction energetics of small gas molecules within PAF-based materials. PAF-1 and a functionalized variant, PAF-CN, were examined to assess the influence of chemical modification on host–guest interactions. The findings indicate that framework functionalization leads to distinct interaction energy profiles,  highlighting the role of local chemical environment in governing gas–framework affinity. This study provides molecular-level insight into structure–property relationships in PAF materials and demonstrates an efficient computational strategy for comparing gas adsorption behavior in porous organic frameworks.