Correlation between CO2 absorption capacity and amine molecular structures using a High throughput screening methodology

Abstract : A major amount of greenhouse gas emissions comes from coal-fired power station generating large quantities of CO2. Post-combustion carbon capture and storage (CCS) using amine solutions is one of the most mature solutions developed to reduce these emissions. However, the benchmark molecule (MEA) suffers from the high energy required to regenerate the solution. Thus, it is necessary to identify amine structures which minimize the energy consumption of the process. In our study, we focus on establishing a correlation between molecular structure and thermodynamics properties of amine solution. First, we use a High Throughput Screening (HTS) experimental device to determine the absorption isotherms of several amine solutions. Then, we build a statistical model using a quantitative structure activity relationship (QSAR) approach, in order to correlate amine structures to their absorption properties. Finally, this statistical model is applied to a set of new molecules to predict their thermodynamic properties
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Submitted on : Monday, December 9, 2013 - 4:17:52 PM
Last modification on : Tuesday, November 19, 2019 - 2:43:14 AM

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  • HAL Id : hal-00916033, version 1

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Nabil El Hadri, Fabien Porcheron, Marc Jacquin, Abdelaziz Faraj, Ilham Mokbel, et al.. Correlation between CO2 absorption capacity and amine molecular structures using a High throughput screening methodology. 11th International Biorelated Polymer Symposium / 243rd National Spring Meeting of the American-Chemical-Society (ACS), Mar 2012, San Diego, United States. pp.Meeting Abstract: 571-FUEL. ⟨hal-00916033⟩

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