Understanding CO2 capture mechanisms in aqueous monoethanolamine via first principles simulations

Journal of Physical Chemistry Letters

Volumn 2, Issue 6, 2011, Pages 522-526

  Han, Bo ^a   Zhou, Chenggang ^a,b   Wu, Jinping ^a   Tempel, Daniel J ^c   Cheng, Hansong ^a,b  

^a CHINA UNIVERSITY OF GEOSCIENCES   (China)

^b NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^c AIR PRODUCTS AND CHEMICALS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; ABSORPTION MECHANISMS; AQUEOUS SOLUTIONS; EXPERIMENTAL VALUES; EXPLICIT SOLVENTS; HEATS OF ABSORPTION; MONOETHANOLAMINE; QUANTITATIVE AGREEMENT; REACTION PROCESS; SIMULATION MODEL; VIA FIRST; WATER MOLECULE;

MOLECULAR DYNAMICS; REACTION KINETICS; WATER ABSORPTION;

COMPUTER SIMULATION;

EID: 79952798167     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz200037s     Document Type: Article

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