Rozanska, Xavier’s team published research in Journal of Chemical Information and Modeling in 61 | CAS: 13444-24-1

Rozanska, Xavier published the artcileQuantitative Kinetic Model of CO₂ Absorption in Aqueous Tertiary Amine Solvents, Quality Control of 13444-24-1, the publication is Journal of Chemical Information and Modeling (2021), 61(4), 1814-1824, database is CAplus and MEDLINE.

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 higher CO₂ absorption capacity. Yet, tertiary amine solutions have a significant drawback in that they tend to have lower CO₂ absorption rates. To identify tertiary amines that absorb CO₂ faster, it would be efficacious to have a quant. and predictive model of the rate-controlling processes. Despite numerous attempts to date, this goal has been elusive. The present computational approach achieves this goal by focusing on the reaction of CO₂ with OH^– forming HCO₃^–. The performance of the resulting model is demonstrated for a consistent exptl. data set of the absorption rates of CO₂ for 24 different aqueous tertiary amine solvents. The key to the new model’s success is the manner in which the free energy barrier for the reaction of CO₂ with OH^– is evaluated from the differences among the solvation free energies of CO₂, OH^–, and HCO₃^–, while the pK_a of the amines controls the concentration of OH^–. These solvation energies are obtained from mol. dynamics simulations. The exptl. value of the free energy of reaction of CO₂ with pure water is combined with information about measured rates of absorption of CO₂ in an aqueous amine solvent in order to calibrate the absorption rate model. This model achieves a relative accuracy better than 0.1 kJ mol^-1 for the free energies of activation for CO₂ absorption in aqueous amine solutions and 0.07 g L^-1 min^-1 for the absorption rate of CO₂. Such high accuracies are necessary to predict the correct exptl. ranking of CO₂ absorption rates, thus providing a quant. approach of practical interest.

Journal of Chemical Information and Modeling published new progress about 13444-24-1. 13444-24-1 belongs to piperidines, auxiliary class Piperidine,Alcohol, name is 1-Ethylpiperidin-3-ol, and the molecular formula is C7H15NO, Quality Control of 13444-24-1.

Referemce:
https://en.wikipedia.org/wiki/Piperidine,
Piperidine | C5H11N – PubChem