Nitrosamine Formation in Amine-Based CO^sub 2^ Capture in the Absence of NO^sub 2^: Molecular Modeling and Experimental Validation

A computational chemistry approach was used to elucidate and verify the different nitrosamine formation mechanisms and pathways. These included nitrosamine formation under acid or basic environments in the presence of NO, O^sub 2^, SO^sub 2^ and CO^sub 2^ without NO^sub 2^. The results clearly showe...

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Veröffentlicht in:	Environmental science & technology 2017-07, Vol.51 (13), p.7723
Hauptverfasser:	Shi, Huancong, Supap, Teeradet, Idem, Raphael, Gelowitz, Don, Campbell, Colin, Ball, Max
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon sequestration Chemical compounds Computation Computational chemistry Computer applications Computer simulation Experiments Molecular modelling Molecules Nitrogen dioxide Nitrosamine Protons Reaction mechanisms Validation studies
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