期刊
JOURNAL OF CHEMICAL PHYSICS
卷 146, 期 9, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4977093
关键词
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资金
- Slovak Research and Development Agency [APVV-150105]
The reaction of carbon dioxide (CO2) with aqueous 2-aminoethanol (MEA) has been investigated using both blue moon ensemble and metadynamics approaches combined with ab initio molecular dynamics (AIMD) simulations. The AIMD simulations predicted the spontaneous deprotonation of the intermediate compound, MEA zwitterion, and they were used to study two possible routes for subsequent proton transfer reactions: the formation of the protonated MEA and the formation of MEA carbamic acid. The free-energy curve depicted by blue moon ensemble technique supported the favorable deprotonation of MEA zwitterion. The overall free-energy profile showed the favorable formation of the ionic products of MEA carbamate ion and protonated MEA. Published by AIP Publishing.
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