Molecular Simulation of the Adsorption of Carbon Dioxide in ZIF-93 using the Universal Force Field

Large amounts of carbon dioxide gas are released into the environment daily because of human activity such as factories, motorized vehicles, and the burning of fossil fuels. The accumulation of CO2 in the atmosphere contributes to global warming and other environmental issues. Therefore, creating a material that adsorbs as much carbon dioxide as possible is crucial for maintaining a stable atmosphere on Earth. One such material are zeolitic imidazolate frameworks (ZIFs) which are crystalline structures comprised of transition metal ions tetrahedrally coordinated by imidazolate functional groups. ZIF materials are known for their potential to separate gasses and here, the ability of ZIF-93 to adsorb carbon dioxide is studied through molecular simulations. ZIF-93 and CO2 are modeled using the Universal Force Field and the grand canonical Monte Carlo method implemented in the Monte Carlo for Complex Chemical Systems (MCCCS) Towhee program. The results of the simulation are compared to experiment data and previous simulation work. This study provides useful information about how and to what degree CO2 adsorbs on ZIF-93.