Various computational methods were employed to investigate the zwitterion formation,a critical step for the reaction of monoethanolamine with CO2,in five solvents(water,monoethanolamine,propylamine,methanol and chloro...Various computational methods were employed to investigate the zwitterion formation,a critical step for the reaction of monoethanolamine with CO2,in five solvents(water,monoethanolamine,propylamine,methanol and chloroform)to probe the effect of hydrogen bond capacity of solvents on the reaction of amine with CO2 occurring in the amine-based CO2 capture process.The results indicate that the zwitterion can be formed in all considered solvents except chloroform.For two pairs of solvents(methanol and monoethanolamine,propylamine and chloroform)with similar dielectric constant but different hydrogen bond capacity,the solvents with higher hydrogen bond capacity(monoethanolamine and propylamine)facilitate the zwitterion formation.More importantly,kinetics parameters such as activation free energy for the zwitterion formation are more relevant to the hydrogen bond capacity than to dielectric constant of the considered solvents,clarifying the hydrogen bond capacity could be more important than dielectric constant in determining the kinetics of monoethanolamine with CO2.展开更多
基金supported by the National Natural Science Foundation of China(Nos.21876024 and 21677028)the Major International(Regional)Joint Research Project(No.21661142001)+2 种基金the Program for Changjiang Scholars and Innovative Research Team in University(No.IRT_13R05)the Programme of Introducing Talents of Discipline to Universities(No.B13012)Supercomputing Center of Dalian University of Technology
文摘Various computational methods were employed to investigate the zwitterion formation,a critical step for the reaction of monoethanolamine with CO2,in five solvents(water,monoethanolamine,propylamine,methanol and chloroform)to probe the effect of hydrogen bond capacity of solvents on the reaction of amine with CO2 occurring in the amine-based CO2 capture process.The results indicate that the zwitterion can be formed in all considered solvents except chloroform.For two pairs of solvents(methanol and monoethanolamine,propylamine and chloroform)with similar dielectric constant but different hydrogen bond capacity,the solvents with higher hydrogen bond capacity(monoethanolamine and propylamine)facilitate the zwitterion formation.More importantly,kinetics parameters such as activation free energy for the zwitterion formation are more relevant to the hydrogen bond capacity than to dielectric constant of the considered solvents,clarifying the hydrogen bond capacity could be more important than dielectric constant in determining the kinetics of monoethanolamine with CO2.
