文献类型：期刊文献

英文题名：CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics

作者：Ge, Yucong[1];Wang, Zeyu[1];Yang, Li[1];Heng, Xunxuan[1];Zhang, Zhenzhen[1];Wang, Yi[1];Liu, Fang[1];Yang, Xiao[1];Liu, Bo[2];Liu, Kunlei[3,4]

机构：[1]China Univ Min & Technol, Sch Low Carbon Energy & Power Engn, Xuzhou 221116, Jiangsu, Peoples R China;[2]East China Univ Sci & Technol, Dept Mech & Power Engn, 130 Meilong Rd,Lingyunlu St, Shanghai 200237, Peoples R China;[3]Univ Kentucky, Ctr Appl Energy Res, 2540 Res Pk Dr, Lexington, KY USA;[4]Univ Kentucky, Dept Mech Engn, Lexington, KY USA

年份：2025

卷号：15

外文期刊名：CARBON CAPTURE SCIENCE & TECHNOLOGY

收录：WOS:【ESCI(收录号:WOS:001425389000001)】；

基金：Fundings: This work was supported by National Key Research and Development Program (2022YFE0130000) , the Xuzhou City Science and Technology Project (KC23077) , the Fundamental Research Funds for the Central Universities (2023KYJD1005) , and the Natural Science Founda-tion of Jiangsu Province (BK20240208) .

语种：英文

外文关键词：Amine-based absorbents; Surfactant modification; Molecular dynamics simulation; Foaming mechanism; CO2 capture

摘要：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 (AEO9). 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. 13 C 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.