Quantum chemistry calculation and experimental study of CO2CH4 and functional group interactions for the design of solubility selective membrane materials》.pdf

Journal of Membrane Science 441 (2013) 137 –147 Contents lists available at SciVerse ScienceDirect Journal of Membrane Science journal homepage: /locate/memsci Quantum chemistry calculation and experimental study of CO /CH 2 4 and functional group interactions for the design of solubility selective membrane materials Decai Yu n, Scott Matteucci, Eric Stangland, Edward Calverley, Heidi Wegener, Denise Anaya The Dow Chemical Company, Core Research and Development, 1776 Building, Midland, MI 48674, USA a r t i c l e i n f o a b s t r a c t Article history: The separation of CO2 from CH4 in the natural gas sweetening process would benefit from a membrane Received 28 January 2013 material which has a high solubility selectivity between these two molecules. In this study, quantum Received in revised form chemistry calculations were used to screen a set of twelve representative functional groups by comparing 21 March 2013 their CO2 and CH4 binding energies, as well as the binding energy differences. The calculation results Accepted 24 March 2013 indicate that non-base groups, such as acids and their salts, may help improve the solubility selectivity of Available online 6 April 2013 polymeric membrane materials for CO over CH . Experimental measurements of CO sol