We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …

CO 2 absorption using benign cost-effective absorbents is an essential unit operation not
only in the process industry for CO 2 separation and recovery from industrial off-gas streams …

This work examined the relationship between the structure of various commercial tertiary
amines and their activity in CO 2 absorption/desorption in terms of rate of CO 2 absorption …

The direct method (HA (soln)⇌ A (soln)–+ H (soln)+) for calculating p K a of monoprotic acids
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …

The dissociation constants of the conjugate acids of 14 amines (diethylethanolamine,
monoethanolamine, n-butyldiethanolamine, t-butyldiethanolamine, n, n …

A series of closely related primary, secondary, and tertiary alkanolamine model compounds
were monitored in real time in aqueous solution via in situ nuclear magnetic resonance …

In a previous study, we reported the use of in situ 1H and 13C nuclear magnetic resonance
(NMR) to elucidate mechanistic pathways for the reaction of carbon dioxide with a broad …

To successfully understand and model the environmental fate of per-and polyfluoroalkyl
substances (PFAS), it is necessary to know key physicochemical properties (PChPs) such as …

Aqueous tertiary amine solutions are increasingly used in industrial CO2 capture operations
because they are more energy-efficient than primary or secondary amines and demonstrate …

The identification of improved carbon dioxide (CO2) capture solvents remains a challenge
due to the vast number of potentially-suitable molecules. We propose an optimization-based …