Fixation of Carbon Dioxide Using Epoxy Resin: A Thermodynamics and Molecular Simulation Study
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Carbon dioxide is a non-polar chemical compound which is seriously suspected for global warming. Fixation of CO2 using epoxy resin results in cyclic carbonate compounds. On the other hand, cyclic carbonate compounds react with diamines to provide non-isocyanate polyurethanes in response to the environmental concerns about polyurethanes made of isocyanates. In this study, CO2 fixation using epoxy resin to form cyclic carbonate and its subsequent reaction with diethylene triamine (DETA) to form non-isocyanate polyurethane is simulated molecularly. Calculated enthalpies and Gibbs free energies of the reactions revealed that CO2 fixation is thermodynamically possible using epoxy resin and product became more viscos, but the reaction with DETA may result in incomplete curing.
KeywordsCO2 fixation Molecular simulation Epoxy resin Non-isocyanate polyurethane Thermodynamics
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