UC San Diego

The utilization of metal-organic frameworks for adsorbing guest molecules has attracted significant research interests due to their diverse physical and chemical properties. The capture of atmospheric water and carbon dioxide holds particular importance in addressing challenges related to climate change. In this dissertation, we employ the many-body potential energy functions of water and carbon dioxide to investigate their thermodynamic and dynamic properties as they are adsorbed within several metal-organic frameworks using molecular dynamic simulations. Our investigations not only serve to validate our molecular models through the agreement of experimental and simulation observations but also offer valuable molecular insights that are challenging to attain through experimental approaches. Furthermore, this research contributes to the advancement of methodologies for modeling metal-organic frameworks and represents a significant reference in the computational exploration of guest molecules within metal-organic frameworks.