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Density Prediction of Ionic Liquids at Different Temperatures and Pressures Using a Group Contribution Equation of State Based on Electrolyte Perturbation Theory
Alternative TitleInd. Eng. Chem. Res.
Wang, Junfeng1,2; Li, Zhibao2; Li, Chunxi1; Wang, Zihao1
2010-05-05
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume49Issue:9Pages:4420-4425
AbstractBased on the electrolyte perturbation theory, a group contribution equation of state that embodies hard-sphere repulsion, dispersive attraction, and ionic electrostatic interaction energy was established to calculate the density of ionic liquids (ILs). According to this method, each ionic liquid is divided into several groups representing cation, anion, and alkyl substituents. The performance of the model was examined by describing the densities of a large number of imidazolium-based ILs over a wide range of temperatures (293.15-414.15 K) and pressures (0.1-70.43 MPa). A total number of 202 data points of density for 12 ILs and 2 molecular liquids (i.e., 1-methylimidazole and 1-ethylimidazole) were used to fit the group parameters, namely, the soft-core diameter a and the dispersive energy e. The resulting group parameters were used to predict 961 data points of density for 29 ILs at varying temperatures and pressures. The model was found to estimate well the densities of ionic liquids with an overall average relative deviation (ARD) of 0.41% for correlation and an ARD of 0.63% for prediction, which demonstrates the applicability of the model and the rationality of the soft-core diameter and dispersive energy parameters.; Based on the electrolyte perturbation theory, a group contribution equation of state that embodies hard-sphere repulsion, dispersive attraction, and ionic electrostatic interaction energy was established to calculate the density of ionic liquids (ILs). According to this method, each ionic liquid is divided into several groups representing cation, anion, and alkyl substituents. The performance of the model was examined by describing the densities of a large number of imidazolium-based ILs over a wide range of temperatures (293.15-414.15 K) and pressures (0.1-70.43 MPa). A total number of 202 data points of density for 12 ILs and 2 molecular liquids (i.e., 1-methylimidazole and 1-ethylimidazole) were used to fit the group parameters, namely, the soft-core diameter a and the dispersive energy e. The resulting group parameters were used to predict 961 data points of density for 29 ILs at varying temperatures and pressures. The model was found to estimate well the densities of ionic liquids with an overall average relative deviation (ARD) of 0.41% for correlation and an ARD of 0.63% for prediction, which demonstrates the applicability of the model and the rationality of the soft-core diameter and dispersive energy parameters.
KeywordThermodynamic Properties Activity-coefficients Infinite Dilution Imidazolium 1-ethyl-3-methylimidazolium Tetrafluoroborate Equilibria Viscosity Solvent Systems
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1021/ie901590h
URL查看原文
Indexed BySCI
Language英语
WOS KeywordTHERMODYNAMIC PROPERTIES ; ACTIVITY-COEFFICIENTS ; INFINITE DILUTION ; IMIDAZOLIUM ; 1-ETHYL-3-METHYLIMIDAZOLIUM ; TETRAFLUOROBORATE ; EQUILIBRIA ; VISCOSITY ; SOLVENT ; SYSTEMS
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
WOS IDWOS:000277041700043
Citation statistics
Cited Times:30[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6297
Collection研究所(批量导入)
Affiliation1.Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Wang, Junfeng,Li, Zhibao,Li, Chunxi,et al. Density Prediction of Ionic Liquids at Different Temperatures and Pressures Using a Group Contribution Equation of State Based on Electrolyte Perturbation Theory[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2010,49(9):4420-4425.
APA Wang, Junfeng,Li, Zhibao,Li, Chunxi,&Wang, Zihao.(2010).Density Prediction of Ionic Liquids at Different Temperatures and Pressures Using a Group Contribution Equation of State Based on Electrolyte Perturbation Theory.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,49(9),4420-4425.
MLA Wang, Junfeng,et al."Density Prediction of Ionic Liquids at Different Temperatures and Pressures Using a Group Contribution Equation of State Based on Electrolyte Perturbation Theory".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 49.9(2010):4420-4425.
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