Density Prediction of Ionic Liquids at Different Temperatures and Pressures Using a Group Contribution Equation of State Based on Electrolyte Perturbation Theory

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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
	Wang, Junfeng 1,2; Li, Zhibao 2; Li, Chunxi 1; Wang, Zihao 1
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2010-05-05
卷号	49 期号:9 页码:4420-4425
关键词	thermodynamic properties activity-coefficients infinite dilution imidazolium 1-ethyl-3-methylimidazolium tetrafluoroborate equilibria viscosity solvent systems
ISSN号	0888-5885
其他题名	Ind. Eng. Chem. Res.
中文摘要	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.
英文摘要	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.
WOS标题词	Science & Technology ; Technology
类目[WOS]	Engineering, Chemical
研究领域[WOS]	Engineering
关键词[WOS]	THERMODYNAMIC PROPERTIES ; ACTIVITY-COEFFICIENTS ; INFINITE DILUTION ; IMIDAZOLIUM ; 1-ETHYL-3-METHYLIMIDAZOLIUM ; TETRAFLUOROBORATE ; EQUILIBRIA ; VISCOSITY ; SOLVENT ; SYSTEMS
收录类别	SCI
原文出处	://WOS:000277041700043
语种	英语
WOS记录号	WOS:000277041700043
公开日期	2013-11-28
内容类型	期刊论文
版本	出版稿
源URL	[http://ir.ipe.ac.cn/handle/122111/6297]
专题	过程工程研究所_研究所（批量导入）
作者单位	1.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
推荐引用方式 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.