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Gas Solubility in Ionic Liquids: UNIFAC-IL Model Extension
Chen, Yuqiu1; Liu, Xinyan1,2; Woodley, John M.1; Kontogeorgis, Georgios M.1
2020-09-23
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume59Issue:38Pages:16805-16821
AbstractPrediction 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.
DOI10.1021/acs.iecr.0c02769
Language英语
WOS KeywordPRESSURE 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
Funding ProjectChina Scholarship Council[201708440264] ; Technical University of Denmark
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationChina Scholarship Council ; Technical University of Denmark
WOS IDWOS:000575683100028
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/42348
Collection中国科学院过程工程研究所
Corresponding AuthorKontogeorgis, Georgios M.
Affiliation1.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
Recommended Citation
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.
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