Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors

doi:10.1021/acs.iecr.8b03668

	Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors
	Kang, Xuejing 1,2; Liu, Xinyan 3; Li, Jianqing 4; Zhao, Yongsheng 5; Zhang, Hongzhong 1,2
	2018-12-12
发表期刊	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN	0888-5885
卷号	57 期号:49 页码:16989-16994
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.
DOI	10.1021/acs.iecr.8b03668
收录类别	SCI
语种	英语
WOS研究方向	Engineering
WOS类目	Engineering, Chemical
WOS记录号	WOS:000453489000041
出版者	AMER CHEMICAL SOC
引用统计	被引频次：16[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/3513
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.Zhengzhou Univ Light Ind, Sch Mat & Chem Engn, Zhengzhou 450001, Henan, Peoples R China 2.Collaborat Innovat Ctr Environm Pollut Control &, Zhengzhou 450001, Henan, Peoples R China 3.Tech Univ Denmark, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark 4.Chinese Acad Sci, Inst Comp Technol, Key Lab Intelligent Informat Proc, Beijing 100190, Peoples R China 5.Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA
推荐引用方式 GB/T 7714	Kang, Xuejing,Liu, Xinyan,Li, Jianqing,et al. Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2018,57(49):16989-16994.
APA	Kang, Xuejing,Liu, Xinyan,Li, Jianqing,Zhao, Yongsheng,&Zhang, Hongzhong.(2018).Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,57(49),16989-16994.
MLA	Kang, Xuejing,et al."Heat Capacity Prediction of Ionic Liquids Based on Quantum Chemistry Descriptors".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 57.49(2018):16989-16994.