Gas Separation and Trapping through a computational study: Simulation for CO2 / N2 and Poly (1, 3 dioxolane) (PDXL) / Tetrahydrofuran (THF)
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When the concept of greenhouse effects was first discussed, society started to be interested in abating their negative influence and taking steps to decrease anthropogenic emissions of greenhouse gases. Capturing, storing, and converting CO2 is the most direct method to deal with greenhouse gas emissions. To this end, polymers and solvents with CO2/N2-philic functionalized groups have been designed, synthesized, and used for CO2/N2 separation. This thesis focuses on two kinds of materials, polymer poly(1,3 dioxolane) (PDXL) and liquid tetrahydrofuran (THF), as media for separation. Both materials have ether oxygen functional group but with different ratios of Oxygen over Carbon. Ether oxygen can bind CO2 and N2 through charge-charge interactions for CO2 and charge-quadrupole interactions for N2. The nature of these interactions suggest that CO2 might interact more strongly with PDXL and THF than N2. To quantify these interactions, we carried out simulations of the binding of CO2 and N2 to model molecules to quantify their binding strength. It was found that CO2 interacts much more strongly with PDXL and THF than N2.