Proceedings of the Symposium on Chemoinformatics
39th Symposium on Chemoinformatics, Hamamatsu
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Poster Session
Amine-CO2 reaction simulator using quantum chemical calculation and swarm intelligence
*Sumika NagatoKei TeranishiJunji SeinoHiromi Nakai
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Pages P12-

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Abstract
The carbon dioxide capture and storage (CCS), which is a technique to reduce an amount of emission of CO2, has many attentions. The chemical absorption method, which is one scheme of the CCS technique, consists of two processes: a separation process for absorbing CO2 in a basic absorbent and a collection process for emitting high concentrate CO2 by high temperature. Many amines have been studied and developed to reduce the energy in the CO2 absorption. To explore an amine with a high efficiency in the CO2 absorption, the time courses in concentrations of chemical species for each amine give important information. In this study, we develop a reaction predictor to reproduce the experimental data, which uses elementary processes in a CO2
-amine reaction and the swarm intelligence. Furthermore, equilibrium constants for elementary processes are estimated from reaction Gibbs energies obtained by quantum chemical calculations in order to predict loading dependencies of chemical species in any amines.
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