Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors
文献类型：期刊论文
| 作者 | Zhao, Yongsheng1; Li, Jianqing2; Kang, Xuejing4,5; Liu, Xinyan3; Zhang, Hongzhong4,5 |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| 出版日期 | 2018-12-12 |
| 卷号 | 57期号:49页码:16989-16994 |
| ISSN号 | 0888-5885 |
| DOI | 10.1021/acs.iecr.8b03668 |
| 英文摘要 | Heat capacity is an important and fundamental physicochemical property of ionic liquids (ILs). Here, a new class of quantum chemical descriptor, namely electrostatic potential surface area (S-EP) descriptor, is employed to predict the heat capacity of ILs. In this study, 2416 experimental data points (254.0-1805.7 J mol(-1) K-1) covering a wide temperature range (223.1-663 K) were employed. Multiple linear regression (MLR) and extreme learning machine (ELM) are applied to establish the linear and nonlinear models based on the S-EP descriptors, respectively. The obtained six-parameter models show good predictive performance. The R-2 of the linear MLR model is 0.988 for the entire set, while the ELM model has a higher value of R-2 = 0.999, indicating the robustness of the nonlinear model. The results suggest that the S-EP descriptors are closely related to the heat capacity of ILs and can be potentially used to predict the properties of ILs. |
| WOS研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000453489000041 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/3512]  |
| 专题 | 中国科学院计算技术研究所期刊论文_英文 |
| 通讯作者 | Zhao, Yongsheng; Zhang, Hongzhong |
| 作者单位 | 1.Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA 2.Chinese Acad Sci, Inst Comp Technol, Key Lab Intelligent Informat Proc, Beijing 100190, Peoples R China 3.Tech Univ Denmark, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark 4.Collaborat Innovat Ctr Environm Pollut Control &, Zhengzhou 450001, Henan, Peoples R China 5.Zhengzhou Univ Light Ind, Sch Mat & Chem Engn, Zhengzhou 450001, Henan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Yongsheng,Li, Jianqing,Kang, Xuejing,et al. Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2018,57(49):16989-16994. |
| APA | Zhao, Yongsheng,Li, Jianqing,Kang, Xuejing,Liu, Xinyan,&Zhang, Hongzhong.(2018).Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,57(49),16989-16994. |
| MLA | Zhao, Yongsheng,et al."Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 57.49(2018):16989-16994. |
入库方式： OAI收割
来源：计算技术研究所
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