Navegando por Palavras-chave "Ab inition simulations"

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    CO2 capture: Tuning cation-anion interaction in urethane based poly(ionic liquids)
    (Elsevier Sci Ltd, 2016) Bernard, Franciele L.; Polesso, Barbara B.; Cobalchini, Fabiana W.; Donato, Augusto J.; Seferin, Marcus; Ligabue, Rosane; Chaban, Vitaly V. [UNIFESP]; do Nascimento, Jailton F.; Dalla Vecchia, Felipe; Einloft, Sandra
    The development of new urethane based poly(ionic liquids) (PILs) is a promising solution to address CO2 capture. The obtainment of low cost polyurethane based PILs using different ionic liquids cations fosters the emergence of new materials for CO2 capture. The synthesized PILs were characterized by GPC, FTIR, NMR, DSC, TGA, DMTA and AFM. CO2 sorption capacity was gravimetrically assessed in a magnetic suspension balance. In addition, ab initio simulations were performed. Experimental and simulation results allow understanding the varying performance of the polymeric anion with the bmim, TBA, and TBP cations in CO2 sorption. A successful compound for gas capture must exhibit the weakest possible cation-anion coordination and smaller molecular masses. Better CO2 sorption capacity was achieved for the cation TBA as compared to TBP and bmim (the amounts of CO2 sorption at 50 bar and 303.15 K were 162 mgCO(2)/g for the PU-bmim, 168 mgCO(2)/g for PU-TBP and 226 mgCO(2)/g PU-TBA). At lower pressures, these compounds present a high CO2 sorption capacity (at 0.82 bar of pressure and 303.15 K PU-bmim presented a CO2 sorption of 9.4 mgCO(2)/g