/MEA DES System    TS4 MEA–CO₂ Zwitterion Transition

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Title:	/MEA DES System TS4 MEA–CO₂ Zwitterion Transition
Authors:	Getman, Rachel Vicchio, Stephen Rabbani, S M Gulam Ikponmwosa, Osasumwen
Keywords:	Molecular dynamics Density functional Theory CO2 capture Ionic liquids Alkanolamines Deep Eutectic Solvents Chemisorption
Issue Date:	21-Jul-2026
Publisher:	Barcelona Supercomputing Center
Abstract:	Transition-state structure for nucleophilic addition of the MEA amine nitrogen to CO₂, leading to formation of the MEA–CO₂ zwitterion.
URI:	https://iochem-bd.bsc.es/browse/handle/100/501194
Appears in Collections:	CO₂ Chemisorption in Choline–Imidazolate DES - DOI: 10.19061/iochem-bd-6-686

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/501194

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