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Optimization of selection of chain amine scrubbers for CO2 capture
(
Springer Verlag
, 2014 , Article)
In order to optimize the selection of a suitable amine molecule for CO2 scrubbers, a series of ab initio calculations were performed at the B3LYP/6-31+G(d,p) level of theory. Diethylenetriamine was used as a simple chain ...