CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics
Efficient and sustainable CO2 capture technologies are key to addressing global climate change; however, existing amine-based absorbents still have limitations in terms of reaction efficiency and energy consumption. This study investigates the modification of amine-based absorbents, including monoet...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-06-01
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| Series: | Carbon Capture Science & Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772656825000247 |
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| author | Yucong Ge Zeyu Wang Li Yang Xunxuan Heng Zhenzhen Zhang Yi Wang Fang Liu Xiao Yang Bo Liu Kunlei Liu |
| author_facet | Yucong Ge Zeyu Wang Li Yang Xunxuan Heng Zhenzhen Zhang Yi Wang Fang Liu Xiao Yang Bo Liu Kunlei Liu |
| author_sort | Yucong Ge |
| collection | DOAJ |
| description | Efficient and sustainable CO2 capture technologies are key to addressing global climate change; however, existing amine-based absorbents still have limitations in terms of reaction efficiency and energy consumption. This study investigates the modification of amine-based absorbents, including monoethanolamine (MEA), diethanolamine (DEA), and N-methyldiethanolamine (MDEA), using the surfactant Fatty Alcohol Polyoxyethylene Ether-9 (AEO-9). The CO2 capture performance, product accumulation, and molecular interaction mechanisms were systematically examined. The results show that the inclusion of AEO-9 reduces the surface tension of the absorbent by 41.4 %–49.1 %, enhancing the foaming properties and improving CO2 removal efficiency by 22.3 %–41.5 %. Additionally, the absorption performance of some rate-amine blends after foaming is better than pure MEA, suggesting their potential to reduce energy consumption and mitigate equipment corrosion. 13C NMR and FTIR characterization confirmed the formation and accumulation of reaction products. Molecular dynamics simulations further revealed that the surfactant enhances molecular cooperation by optimizing the density and dynamic characteristics of the solvation shell. Meanwhile, the modified system showed increased hydrogen bond length and bond angle, weakening network rigidity and improving intermolecular mobility. This study demonstrates the potential of foaming absorbents in CO2 capture and introduces a novel approach to enhancing absorbent performance through interfacial regulation and microstructural optimization, providing important theoretical and practical insights for the development of efficient, low-energy carbon capture technologies. |
| format | Article |
| id | doaj-art-b3aba30d73d74923b4e19b7f1e23c641 |
| institution | Kabale University |
| issn | 2772-6568 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Carbon Capture Science & Technology |
| spelling | doaj-art-b3aba30d73d74923b4e19b7f1e23c6412025-02-09T05:01:44ZengElsevierCarbon Capture Science & Technology2772-65682025-06-0115100384CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamicsYucong Ge0Zeyu Wang1Li Yang2Xunxuan Heng3Zhenzhen Zhang4Yi Wang5Fang Liu6Xiao Yang7Bo Liu8Kunlei Liu9School of Low-carbon Energy and Power Engineering, China University of Mining and Technology, Xuzhou, Jiangsu 221116, ChinaSchool of Low-carbon Energy and Power Engineering, China University of Mining and Technology, Xuzhou, Jiangsu 221116, ChinaSchool of Low-carbon Energy and Power Engineering, China University of Mining and Technology, Xuzhou, Jiangsu 221116, China; Corresponding author.School of Low-carbon Energy and Power Engineering, China University of Mining and Technology, Xuzhou, Jiangsu 221116, ChinaSchool of Low-carbon Energy and Power Engineering, China University of Mining and Technology, Xuzhou, Jiangsu 221116, ChinaSchool of Low-carbon Energy and Power Engineering, China University of Mining and Technology, Xuzhou, Jiangsu 221116, ChinaSchool of Low-carbon Energy and Power Engineering, China University of Mining and Technology, Xuzhou, Jiangsu 221116, ChinaSchool of Low-carbon Energy and Power Engineering, China University of Mining and Technology, Xuzhou, Jiangsu 221116, ChinaDepartment of Mechanical and Power Engineering, East China University of Science and Technology, 130 Meilong Rd, Lingyunlu St, Shanghai 200237, ChinaCenter for Applied Energy Research, University of Kentucky, 2540 Research Park Drive, Lexington, KY, USA; Department of Mechanical Engineering, University of Kentucky, Lexington, KY, USAEfficient and sustainable CO2 capture technologies are key to addressing global climate change; however, existing amine-based absorbents still have limitations in terms of reaction efficiency and energy consumption. This study investigates the modification of amine-based absorbents, including monoethanolamine (MEA), diethanolamine (DEA), and N-methyldiethanolamine (MDEA), using the surfactant Fatty Alcohol Polyoxyethylene Ether-9 (AEO-9). The CO2 capture performance, product accumulation, and molecular interaction mechanisms were systematically examined. The results show that the inclusion of AEO-9 reduces the surface tension of the absorbent by 41.4 %–49.1 %, enhancing the foaming properties and improving CO2 removal efficiency by 22.3 %–41.5 %. Additionally, the absorption performance of some rate-amine blends after foaming is better than pure MEA, suggesting their potential to reduce energy consumption and mitigate equipment corrosion. 13C NMR and FTIR characterization confirmed the formation and accumulation of reaction products. Molecular dynamics simulations further revealed that the surfactant enhances molecular cooperation by optimizing the density and dynamic characteristics of the solvation shell. Meanwhile, the modified system showed increased hydrogen bond length and bond angle, weakening network rigidity and improving intermolecular mobility. This study demonstrates the potential of foaming absorbents in CO2 capture and introduces a novel approach to enhancing absorbent performance through interfacial regulation and microstructural optimization, providing important theoretical and practical insights for the development of efficient, low-energy carbon capture technologies.http://www.sciencedirect.com/science/article/pii/S2772656825000247Amine-based absorbentsSurfactant modificationCO2 captureMolecular dynamics simulationFoaming mechanism |
| spellingShingle | Yucong Ge Zeyu Wang Li Yang Xunxuan Heng Zhenzhen Zhang Yi Wang Fang Liu Xiao Yang Bo Liu Kunlei Liu CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics Carbon Capture Science & Technology Amine-based absorbents Surfactant modification CO2 capture Molecular dynamics simulation Foaming mechanism |
| title | CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics |
| title_full | CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics |
| title_fullStr | CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics |
| title_full_unstemmed | CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics |
| title_short | CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics |
| title_sort | co2 capture performance and foaming mechanism of modified amine based absorbents a study based on molecular dynamics |
| topic | Amine-based absorbents Surfactant modification CO2 capture Molecular dynamics simulation Foaming mechanism |
| url | http://www.sciencedirect.com/science/article/pii/S2772656825000247 |
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