Gas Solubility in Ionic Liquids: UNIFAC-IL Model Extension

doi:10.1021/acs.iecr.0c02769

	Gas Solubility in Ionic Liquids: UNIFAC-IL Model Extension
	Chen, Yuqiu 1; Liu, Xinyan 1,2; Woodley, John M.1; Kontogeorgis, Georgios M.1
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2020-09-23
卷号	59 期号:38 页码:16805-16821
ISSN号	0888-5885
DOI	10.1021/acs.iecr.0c02769
英文摘要	Prediction of thermodynamic behavior is essential for the early design stage of separation processes including solvent selection, process optimization, and its performance evaluation. In order to better utilize ionic liquids (ILs) as solvents in gas separation processes, the UNIFAC-IL model of IL-liquid solute systems is extended to IL-gas systems by using experimental data from published works and pseudo-experimental data specifically generated from a calibrated COSMO-RS model. In this work, we consider in the model development a total number of 100 ILs from 6 cation families (i.e., imidazolium, pyridinium, pyrrolidinium, ammonium, phosphonium, and guanidium), 24 anion families [i.e., bis(trifluoromethanesulfonyl)amide, tetrafluoroborate, hexafluorophosphate, dimethylphosphate, heptafluorobutyrate, trifluoroacetate, trifluoromethanesulfonate, methylsulfonate, methylsulfate, ethylsulfate, nitrate, p-toluenesulfonate, 2-(2-methoxyethoxy)ethylsulfate, chloride, bromide, dicyanamide, tetracyanoborate, tris(pentafluoroethyl)trifluorophosphate, lactate, levulinate, saccharinate, succinamate, tetrafluoroethanesulfonate, bis(2,4,4-trime-thylpentyl)phosphinate], and 13 gases including CO2, SO2, H2S, NH3, N2O, CO, N-2, O-2, H-2, CH4, C2H4, C2H6, and C3H8. The extended UNIFAC-IL-Gas model consists of two submodels, namely, the UNIFAC-IL-Gas (Exp.) model and the UNIFAC-IL-Gas (Pseudo-Exp.) model. The training and testing of the UNIFAC-IL-Gas (Exp.) model is based on 100% experimental data, while the training of the UNIFAC-IL-Gas (Pseudo-Exp.) model is based on pseudo-experimental data, but its testing is also based on 100% experimental data.
资助项目	China Scholarship Council[201708440264] ; Technical University of Denmark
WOS关键词	PRESSURE PHASE-BEHAVIOR ; CARBON DIOXIDE SOLUBILITIES ; COMPUTER-AIDED-DESIGN ; EXTRACTIVE DISTILLATION ; BINARY-MIXTURES ; NITROUS-OXIDE ; COSMO-RS ; THERMODYNAMIC PROPERTIES ; CO2 CAPTURE ; 1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE
WOS研究方向	Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000575683100028
资助机构	China Scholarship Council ; Technical University of Denmark
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/42347]
专题	中国科学院过程工程研究所
通讯作者	Kontogeorgis, Georgios M.
作者单位	1.Tech Univ Denmark, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc,CAS Key La, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Chen, Yuqiu,Liu, Xinyan,Woodley, John M.,et al. Gas Solubility in Ionic Liquids: UNIFAC-IL Model Extension[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2020,59(38):16805-16821.
APA	Chen, Yuqiu,Liu, Xinyan,Woodley, John M.,&Kontogeorgis, Georgios M..(2020).Gas Solubility in Ionic Liquids: UNIFAC-IL Model Extension.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,59(38),16805-16821.
MLA	Chen, Yuqiu,et al."Gas Solubility in Ionic Liquids: UNIFAC-IL Model Extension".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 59.38(2020):16805-16821.