Recent Publication: Cheminformatics Modeling of Amine Solutions for Assessing their CO2 Absorption Properties

March 7, 2017


As stricter regulations on CO2 emissions are adopted worldwide, identifying efficient chemical processes to capture and recycle CO2 is of critical importance for industry. One of the most common processes for the capture of amines is known as amine scrubbing and was patented in 1930 by ‎Roger Bottoms Robert. Evaluated in 1991 as a promising technology, this technique was considered to be too expensive and energy-demanding. Since 2000, new efforts have been undertaken to improve the process of amine scrubbing and make it the main chemical-based technology to capture CO2 from coal-fired power plants. However, this method still suffers from the lack of available amine solutions capable of capturing CO2 efficiently. The ideal amine scrubber will have a low heat of reaction, fast absorption rate, and a high capacity for capturing CO2.


In this analysis, we collected and curated experimental data for more than 40 amine solutions with their associated absorption properties from the literature and other publicly-available sources. We then used cheminformatics analysis to describe and evaluate amines’ curated structures. Finally, we generated predictive quantitative structure-property relationship (QSPR) models to enable the evaluation of CO2 absorption properties for virtual libraries of novel amines.


The findings of our model can be found here as a recent publication in Molecular Informatics.


The official NCSU press release can be read here.


Kuenemann, M.; Fourches, F. Cheminformatics Modeling of Amine Solutions for Assessing their CO2 Absorption Properties. Mol. Info. 2017In. Press. 


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