Abstract
The ionization constants and carbamate stability constants for post combustion CO2 capture solvents are in this work studied with the help of molecular modeling. These two equilibrium constants are very important in understanding the thermodynamics of any solvent for post combustion carbon capture. Temperature effects on these two equilibrium constants are also studied for pKa of a data set of 10 amines and 10 amino acids. Temperature dependency of carbamate stability constants of MEA and DEA along with experimental data is also presented.