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Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation
Zhang, Xiaochun1; Jiang, Kun1,2; Liu, Zhiping3; Yao, Xiaoqian1; Liu, Xiaomin1,4; Zeng, Shaojuan1; Dong, Kun1; Zhang, Suojiang1
2019-01-23
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume58Issue:3Pages:1443-1453
AbstractIn this work, seven kinds of ionic liquids (ILs) composed of different cations and anions and their mixtures with SO2 and CO2 were studied by all-atom molecular dynamics simulations and ab initio calculations. The analysis of radial distribution functions, coordination numbers, spatial distribution functions, and interaction energies demonstrated that both the cations and the anions play an essential role in SO2 absorption. The cations mainly provide space for accommodating SO2, while the anions offer interaction sites to attract SO2. The free volume and interaction energy results suggested that, unlike CO2 absorption, the dissolution of SO2 is primarily dominated by the interaction energy of SO2-ILs. Moreover, the dynamic property changes of ILs during SO2 absorption were further investigated. It was found that the diffusion of ILs is dramatically enhanced and the viscosity is greatly reduced, which is mainly attributed to two aspects. One is that the big aggregation of cations is broken into small aggregations after SO2 absorption, which is favorable for the quick diffusion of cations and anions. The other is the high charge transfer from the anions to SO2, which leads to the obvious decrease of the electrostatic interaction between cations and anions.
DOI10.1021/acs.iecr.8b04929
Language英语
WOS KeywordFLUE-GAS ; FORCE-FIELD ; SO2 CAPTURE ; DESULFURIZATION PROCESS ; TRANSPORT-PROPERTIES ; DYNAMICS SIMULATION ; PHYSICAL ABSORPTION ; HIGHLY EFFICIENT ; CARBON-DIOXIDE ; CO2 CAPTURE
Funding ProjectNational Key R & D Program of China[2018YFB0605801] ; National Natural Scientific Foundation of China[51674234] ; National Natural Scientific Foundation of China[U1704251] ; National Natural Scientific Foundation of China[91434203] ; National Natural Scientific Foundation of China[21776281] ; National Natural Scientific Foundation of China[U1662122] ; National Science Fund for Excellent Young Scholars[21722610]
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Key R & D Program of China ; National Natural Scientific Foundation of China ; National Science Fund for Excellent Young Scholars
WOS IDWOS:000457066900030
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/27865
Collection中国科学院过程工程研究所
Corresponding AuthorZhang, Suojiang
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Key Lab Green Proc & Engn,Beijing Key Lab Ion Liq, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Coll Chem & Engn, Beijing 100049, Peoples R China
3.Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China
4.Qingdao Univ, Sch Chem & Chem Engn, Qingdao 266071, Shandong, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Xiaochun,Jiang, Kun,Liu, Zhiping,et al. Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2019,58(3):1443-1453.
APA Zhang, Xiaochun.,Jiang, Kun.,Liu, Zhiping.,Yao, Xiaoqian.,Liu, Xiaomin.,...&Zhang, Suojiang.(2019).Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,58(3),1443-1453.
MLA Zhang, Xiaochun,et al."Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 58.3(2019):1443-1453.
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