Separation Efficiency of CO2 in Ionic Liquids/Poly(vinylidene fluoride) Composite Membrane: A Molecular Dynamics Study

doi:10.1021/acs.iecr.8b06100

	Separation Efficiency of CO2 in Ionic Liquids/Poly(vinylidene fluoride) Composite Membrane: A Molecular Dynamics Study
	Song, Tao 2; Zhang, Xiaochun 2; Li, Yonggang 4; Jiang, Kun 2,3; Zhang, Suojiang 2; Cui, Xiangmei ; Bai, Lu 2
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2019-04-24
卷号	58 期号:16 页码:6887-6898
ISSN号	0888-5885
DOI	10.1021/acs.iecr.8b06100
英文摘要	Ionic liquids (ILs)/polymer composite membranes show great potential for CO2 separation. The main challenge is to select the appropriate combination of ILs and polymer in a limited time and cost. In this work, the microstructure, interactions and dynamic properties of a series of systems of 1-butyl-3-methylimidazolium hexafluorophosphate abmim][PF6]), 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim]-[Tf2N]) and 1-butyl-3-methylimidazolium tetracyanoborate abmim][B(CN)(4)] composited with poly(vinylidene fluoride) (PVDF) with increasing ionic liquids (ILs) content were studied by molecular dynamics simulations for understanding the composite membrane at the molecular level. The radial distribution functions show that ILs aggregation is formed in the PVDF matrix, and the aggregation region continuously expands and finally becomes ionic channels with increased ILs content to 50 wt %. The weakest cations-anions interaction of [bmim][B(CN)(4)] and the strongest interaction of PVDF-[B(CN)(4)] as well as the weakest aggregation of [bmim][B(CN)(4)] are favorable for forming the continuous ionic channels in PVDF matrix for CO, diffusion. The increased self-diffusion coefficients of PVDF after the addition of ILs, which originates from the strong interaction of ILs-PVDF and the broken hydrogen bond network among PVDF chains, facilitate the transportation of CO, among PVDF chains. Moreover, the free energy of solvation, Henry's law constant and self-diffusion coefficients for CO, in three ILs/PVDF systems suggest that [bmim][B(CN)(4)]/PVDF composite membrane possesses better CO2 separation performance.
资助项目	National Natural Science Foundation of China[51674234] ; National Natural Science Foundation of China[U1704251] ; National Natural Science Foundation of China[21606233] ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences[XDA 21030500]
WOS关键词	GAS-TRANSPORT PROPERTIES ; LIQUID BASED MEMBRANES ; PARTICLE MESH EWALD ; CARBON-DIOXIDE ; GEL MEMBRANES ; FORCE-FIELD ; SIMULATION ; POLYMER ; HYDROGEN ; WATER
WOS研究方向	Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000466053500069
资助机构	National Natural Science Foundation of China ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/28229]
专题	中国科学院过程工程研究所
通讯作者	Zhang, Xiaochun; Zhang, Suojiang; Cui, Xiangmei
作者单位	1.Qinghai Univ, Coll Chem Engn, Xining 810016, Qinghai, Peoples R China 2.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc,CAS Key La, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Coll Chem & Engn, Beijing 100049, Peoples R China 4.Baise Univ, Coll Chem & Environm Engn, Baise 533000, Peoples R China
推荐引用方式 GB/T 7714	Song, Tao,Zhang, Xiaochun,Li, Yonggang,et al. Separation Efficiency of CO2 in Ionic Liquids/Poly(vinylidene fluoride) Composite Membrane: A Molecular Dynamics Study[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2019,58(16):6887-6898.
APA	Song, Tao.,Zhang, Xiaochun.,Li, Yonggang.,Jiang, Kun.,Zhang, Suojiang.,...&Bai, Lu.(2019).Separation Efficiency of CO2 in Ionic Liquids/Poly(vinylidene fluoride) Composite Membrane: A Molecular Dynamics Study.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,58(16),6887-6898.
MLA	Song, Tao,et al."Separation Efficiency of CO2 in Ionic Liquids/Poly(vinylidene fluoride) Composite Membrane: A Molecular Dynamics Study".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 58.16(2019):6887-6898.