The increasing levels of greenhouse gases in recent years is considered a primary contributor to global climate change. The atmospheric concentration of the most abundant greenhouse gas, CO2, has risen from approximately 320 to over 400 ppm in the last 60 years. Therefore, the development of effective methods and materials is critical for the reduction of the CO2 emissions. One class of materials that show great promise in this area is dense polymeric membranes, which allow for efficient separation of CO2 from N2. Ideally, these membranes should have high gas permeability and a high selectivity towards CO2. One approach that can enhance their performance is the modification of the functional groups of the polymer membranes. We have performed electronic structure theory calculations for the study of the interactions between the functional groups of the polymeric membranes and gas molecules. In particular, a siloxane functionalized polynorbornene membrane was evaluated to determine how the side chain functionalization affects the CO2 interaction strength. In addition, a supramolecular self-healing polymer was studied to understand the strength of the hydrogen bonding interactions at associating units and their interactions with CO2. The evaluation of the polymeric materials via electronic structure theory calculations provides a description of the interactions responsible for the CO2/N2 separation.

Electronic structure theory calculations for the study of CO2 separation processes in polymeric membranes

255th National Meeting (2018)

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