Density Prediction of Ionic Liquids at Different Temperatures and Pressures Using a Group Contribution Equation of State Based on Electrolyte Perturbation Theory
文献类型：期刊论文
| 作者 | Wang, Junfeng1,2; Li, Zhibao2; Li, Chunxi1; Wang, Zihao1 |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| 出版日期 | 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 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000277041700043 |
| 公开日期 | 2013-11-28 |
| 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. |
入库方式： OAI收割
来源：过程工程研究所
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