| Estimation of Heat Capacity of Ionic Liquids Using S sigma-profile Molecular Descriptors | |
| Zhao, Yongsheng1,2; Zeng, Shaojuan1; Huang, Ying1; Afzal, Raja Muhammad1; Zhang, Xiangping1 | |
| 2015-12-30 | |
| Source Publication | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| ISSN | 0888-5885 |
| Volume | 54Issue:51Pages:12987-12992 |
| Abstract | In order to estimate the heat capacity of ionic liquids (ILs), statistical models have been proposed using the quantum-chemical based charge distribution area (S sigma-profile) as the molecular descriptors for two different mathematical algorithms: multiple linear regression (MLR) and extreme learning machine (ELM). A total of 2416 experimental data points, belonging to 46 ILs over a wide temperature range (223.1-663 K) at atmospheric pressure, have been utilized to carry out validation. The average absolute relative deviation (.AARD %) of the whole data set of the MLR and ELM is 2.72% and 0.60%, respectively. Although both algorithms are able to estimate the heat capacity of ILs well, the nonlinear model (ELM) shows more accuracy, due to its capacity of determining a complex nonlinear relationship. Moreover, the derived models can shed some light onto structural features that are related to the heat capacity and be a suitable option to decrease trial-and-error experiments. |
| Subtype | Article |
| WOS Headings | Science & Technology ; Technology |
| DOI | 10.1021/acs.iecr.5b03576 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | ARTIFICIAL NEURAL-NETWORK ; EXTREME LEARNING-MACHINE ; SUPPORT VECTOR MACHINE ; PREDICTION ; DESIGN |
| WOS Research Area | Engineering |
| WOS Subject | Engineering, Chemical |
| Funding Organization | National Basic Research Program of China(2015CB251403) ; National Natural Science Fund for Distinguished Young Scholars(21425625) ; key program of Beijing Municipal Natural Science Foundation(2141003) ; External Cooperation Program of BIC, Chinese Academy of Sciences(GJHZ201306) ; National Natural Science Foundation of China(21376242) ; Binguang Huang team (Nanyang Technological University, Singapore) |
| WOS ID | WOS:000367702200030 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/20253 |
| Collection | 多相复杂系统国家重点实验室 |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China |
| Recommended Citation GB/T 7714 | Zhao, Yongsheng,Zeng, Shaojuan,Huang, Ying,et al. Estimation of Heat Capacity of Ionic Liquids Using S sigma-profile Molecular Descriptors[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2015,54(51):12987-12992. |
| APA | Zhao, Yongsheng,Zeng, Shaojuan,Huang, Ying,Afzal, Raja Muhammad,&Zhang, Xiangping.(2015).Estimation of Heat Capacity of Ionic Liquids Using S sigma-profile Molecular Descriptors.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,54(51),12987-12992. |
| MLA | Zhao, Yongsheng,et al."Estimation of Heat Capacity of Ionic Liquids Using S sigma-profile Molecular Descriptors".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 54.51(2015):12987-12992. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| Estimation of Heat C（1074KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text | |
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