Quantum-chemical-based quantitative structure-activity relationships for estimation of CO2 absorption/desorption capacities of ​amine-based absorbents

Quantum-chemical-based quantitative structure-activity relationships for estimation of CO2... Article history: The capture and storage of CO produced from the use of fossil fuels for power generation is a key tech- Received 25 December 2015 nology to reduce green gas emissions. Aqueous amine-based chemical absorption is the most mature Received in revised form 29 March 2016 technology for acid gases capture of gas streams. However, this process generates additional costs, Accepted 31 March 2016 mostly from the regeneration energy required to release the carbon dioxide from the solvent. More- Available online 7 April 2016 over, the deployment of this technology for CO capture from power sources causes amine degradation, equipment corrosion and generation of volatile degradation by-products. Therefore, an intensive work is Keywords: demanded to screen solvents to overcome these challenges. Previous studies have demonstrated evidence COSMO-RS that some relationships exist between the structure of amines and their capability for carbon dioxide Carbon dioxide absorption. In this work, quantum chemical based Quantitative Structure-Property/Activity Relationship Amine (QSPR/QSAR) models were developed for prediction CO absorption and desorption capacities of some QSPR 2 Absorption amines. The quantum chemical based descriptors were generated using COSMO-RS model. Multiple lin- ear regression (MLR) was used for the model development. The accuracies of the models http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png International Journal of Greenhouse Gas Control Elsevier

Quantum-chemical-based quantitative structure-activity relationships for estimation of CO2 absorption/desorption capacities of ​amine-based absorbents

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Publisher
Elsevier
Copyright
Copyright © 2016 Elsevier Ltd
ISSN
1750-5836
eISSN
1878-0148
D.O.I.
10.1016/j.ijggc.2016.03.022
Publisher site
See Article on Publisher Site

Abstract

Article history: The capture and storage of CO produced from the use of fossil fuels for power generation is a key tech- Received 25 December 2015 nology to reduce green gas emissions. Aqueous amine-based chemical absorption is the most mature Received in revised form 29 March 2016 technology for acid gases capture of gas streams. However, this process generates additional costs, Accepted 31 March 2016 mostly from the regeneration energy required to release the carbon dioxide from the solvent. More- Available online 7 April 2016 over, the deployment of this technology for CO capture from power sources causes amine degradation, equipment corrosion and generation of volatile degradation by-products. Therefore, an intensive work is Keywords: demanded to screen solvents to overcome these challenges. Previous studies have demonstrated evidence COSMO-RS that some relationships exist between the structure of amines and their capability for carbon dioxide Carbon dioxide absorption. In this work, quantum chemical based Quantitative Structure-Property/Activity Relationship Amine (QSPR/QSAR) models were developed for prediction CO absorption and desorption capacities of some QSPR 2 Absorption amines. The quantum chemical based descriptors were generated using COSMO-RS model. Multiple lin- ear regression (MLR) was used for the model development. The accuracies of the models

Journal

International Journal of Greenhouse Gas ControlElsevier

Published: Jun 1, 2016

References

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