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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
发表期刊INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
卷号54期号:51页码:12987-12992
摘要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.
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1021/acs.iecr.5b03576
收录类别SCI
语种英语
关键词[WOS]ARTIFICIAL NEURAL-NETWORK ; EXTREME LEARNING-MACHINE ; SUPPORT VECTOR MACHINE ; PREDICTION ; DESIGN
WOS研究方向Engineering
WOS类目Engineering, Chemical
项目资助者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记录号WOS:000367702200030
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/20253
专题多相复杂系统国家重点实验室
作者单位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
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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.
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