Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation

doi:10.1021/acs.iecr.8b04929

	Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation
	Zhang, Xiaochun 1; Jiang, Kun 1,2; Liu, Zhiping 3; Yao, Xiaoqian 1; Liu, Xiaomin 1,4; Zeng, Shaojuan 1; Dong, Kun 1; Zhang, Suojiang 1
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2019-01-23
卷号	58 期号:3 页码:1443-1453
ISSN号	0888-5885
DOI	10.1021/acs.iecr.8b04929
英文摘要	In 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.
资助项目	National 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关键词	FLUE-GAS ; FORCE-FIELD ; SO2 CAPTURE ; DESULFURIZATION PROCESS ; TRANSPORT-PROPERTIES ; DYNAMICS SIMULATION ; PHYSICAL ABSORPTION ; HIGHLY EFFICIENT ; CARBON-DIOXIDE ; CO2 CAPTURE
WOS研究方向	Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000457066900030
资助机构	National Key R & D Program of China ; National Natural Scientific Foundation of China ; National Science Fund for Excellent Young Scholars
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/27864]
专题	中国科学院过程工程研究所
通讯作者	Zhang, Suojiang
作者单位	1.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
推荐引用方式 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.