Capturing CO2 in monoethanolamine (MEA) aqueous solutions: Fingerprints of carbamate formation assessed with first-principles simulations

Journal of Physical Chemistry Letters

Volumn 5, Issue 10, 2014, Pages 1672-1677

  Ma, Changru ^a   Pietrucci, Fabio ^a   Andreoni, Wanda ^a  

^a EPFL   (Switzerland)

Author keywords

ab initio molecular dynamics; amine solutions; carbon capture; carbon dioxide

Indexed keywords

CARBON CAPTURE; CARBON DIOXIDE; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; OPTIMIZATION; SOLUTIONS;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; AMINE SOLUTIONS; CHEMICAL ABSORPTION; FIRST-PRINCIPLES SIMULATIONS; POST-COMBUSTION CARBON CAPTURES; SPECIFIC INTERACTION; VIBRATIONAL PROPERTIES;

ETHANOLAMINES;

EID: 84900992991     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz5006253     Document Type: Article

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