Novel molecular descriptors for prediction of H2S solubility in ionic liquids

doi:10.1016/j.molliq.2018.06.113

	Novel molecular descriptors for prediction of H2S solubility in ionic liquids
	Kang, XJ; Qian, JG; Deng, J; Latif, U; Zhao, YS; Kang, Xuejing; Qian, Jianguo; Deng, Jing; Latif, Ullah; Zhao, Yongsheng
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2018
卷号	265 页码:756
关键词	Molecular descriptors HYDROGEN-SULFIDE SOLUBILITY Ionic liquids NEURAL-NETWORKS H2S GAS SOLUBILITY Extreme learning machine CO2 Model SEPARATION DIFFUSION BIS(TRIFLUOROMETHYL)SULFONYLIMIDE HEXAFLUOROPHOSPHATE ABSORPTION EXTRACTION
ISSN号	0167-7322
DOI	10.1016/j.molliq.2018.06.113
文献子类	Article
英文摘要	Molecular descriptors are very important input parameters for establishing properties prediction models of materials, such as ionic liquids (ILs). In this work, as a new class of molecular descriptors, namely, electrostatic potential surface (S-EP) is proposed to predict one of the important representative properties of ILs, i.e. the H2S solubility in ILs. 1318 experimental data points of 28 ILs, including 7 cations and 12 anions covering diverse temperatures and pressures, have been gathered from 15 references. According to the qualitative analyses, it is found that anions play a more important role than cations for the H2S solubility in ILs, besides the anions with stronger hydrogen-bond basicity have higher capacities to absorb H2S. Combining the SEp descriptors with the extreme learning machine (ELM) algorithm, two new quantitative models (ELM1 based on the isolated ions and ELM2 based on the ion pairs) for predicting H2S solubility are established. The average absolute relative deviation (AARD%) for the total set of ELM1 and ELM2 models are 5.87% and 3.84%, respectively. The results indicate that the S-EP descriptors can extensively be employed to predict properties of ILs due to their rich information at electron level. (C) 2018 Elsevier B.V. All rights reserved.
WOS记录号	WOS:000441854700084
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/26766]
专题	中国科学院过程工程研究所
推荐引用方式 GB/T 7714	Kang, XJ,Qian, JG,Deng, J,et al. Novel molecular descriptors for prediction of H2S solubility in ionic liquids[J]. JOURNAL OF MOLECULAR LIQUIDS,2018,265:756, 764.
APA	Kang, XJ.,Qian, JG.,Deng, J.,Latif, U.,Zhao, YS.,...&Zhao, Yongsheng.(2018).Novel molecular descriptors for prediction of H2S solubility in ionic liquids.JOURNAL OF MOLECULAR LIQUIDS,265,756.
MLA	Kang, XJ,et al."Novel molecular descriptors for prediction of H2S solubility in ionic liquids".JOURNAL OF MOLECULAR LIQUIDS 265(2018):756.