Physical Sciences and Mathematics Commons^™

Modeling Surface Structures For The Capture Of Carbon Dioxide, Paige Freyre

Honors Theses

Our research utilized a modified graphene surface model to simulate capture of carbon dioxide and nitrogen gas based on van der Waals forces and hydrogen bonding. We completed an extensive review of the literature for model and experimental surfaces used to trap carbon dioxide and nitrogen gas into structures and pores with varying functional groups, pore sizes, and pore structures. We replicated the design of selected published models and compared their and our calculated binding energies. We used Scigress (Fujitsu) software with the Molecular Mechanics MM3 parameter set to perform calculations to analyze a proposed graphene surface pore lined with …