Estimation of Heat Capacity of Ionic Liquids Using S sigma-profile Molecular Descriptors

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	Estimation of Heat Capacity of Ionic Liquids Using S sigma-profile Molecular Descriptors
	Zhao, Yongsheng 1,2; Zeng, Shaojuan 1; Huang, Ying 1; Afzal, Raja Muhammad 1; Zhang, Xiangping 1
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2015-12-30
卷号	54 期号:51 页码:12987-12992
ISSN号	0888-5885
英文摘要	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.
WOS标题词	Science & Technology ; Technology
类目[WOS]	Engineering, Chemical
研究领域[WOS]	Engineering
关键词[WOS]	ARTIFICIAL NEURAL-NETWORK ; EXTREME LEARNING-MACHINE ; SUPPORT VECTOR MACHINE ; PREDICTION ; DESIGN
收录类别	SCI
语种	英语
WOS记录号	WOS:000367702200030
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/20253]
专题	过程工程研究所_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
推荐引用方式 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.