AMP–CO2–water thermodynamics, a combination of UNIQUAC model, computational chemistry and experimental data

• Representation on AMP-H2O-CO2 system using extended UNIQUAC model.
• Using computational chemistry to calculate equilibrium constants instead of measurement.
• Representing new set of data for heat of reaction for AMP-H2O-CO2 system.

AMP has for many years been considered a good absorbent for CO2 and in particular in mixtures with promoters as e.g. piperazine. AMP, as a primary amine, can form carbamate but steric hindrance prevents extensive formation. Its effect on equilibrium is not widely investigated and only one set of measurements for a single temperature is available. In this work the AMP carbamate formation constant is calculated using computational chemistry and a model based on the extended UNIQUAC framework is used to model partial pressures, speciation and heat of absorption. Also a set of measured differential heats of reaction are presented.