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Predicting H2S solubility in ionic liquids by the quantitative structure-property relationship method using S sigma-profile molecular descriptors
Zhao, Yongsheng1,2; Gao, Jubao1; Huang, Ying3; Afzal, Raja Muhammad1; Zhang, Xiangping1; Zhang, Suojiang1
2016
发表期刊RSC ADVANCES
ISSN2046-2069
卷号6期号:74页码:70405-70413
摘要

Predicting hydrogen sulfide (H2S) solubility in ionic liquids (ILs) is vital for industrial gas desulphurization. In this work, the qualitative analysis of the influence of cations and anions on the H2S solubility in ILs has been conducted. The results indicate that anions play an important role in determining the H2S solubility in ILs. Subsequently, two novel quantitative structure-property relationship (QSPR) models are developed based on charge distribution area (S sigma-profile) descriptors and an extreme learning machine (ELM) algorithm. To develop the QSPR models, a total of 1282 pieces of data belonging to 27 ILs are employed to validate the models. The average absolute relative deviation (AARD%) and coefficient of determination (R-2) of the two QSPR models of the entire data set are 3.73% and 0.998, as well as 3.80% and 0.997, respectively. These results suggest that the proposed QSPR models can be useful for the prediction of H2S solubility in ILs.

文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c6ra15429h
收录类别SCI
语种英语
关键词[WOS]COSMO-RS ; HYDROGEN-SULFIDE ; CO2 ; BIS(TRIFLUOROMETHYL)SULFONYLIMIDE ; HEXAFLUOROPHOSPHATE ; ABSORPTION ; SEPARATION ; DIFFUSION ; MIXTURES ; SOLVENTS
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
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) ; National Natural Science Foundation of China(21506219)
WOS记录号WOS:000381512800088
引用统计
被引频次:10[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21455
专题多相复杂系统国家重点实验室
作者单位1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China
3.China HuanQiu Contracting & Engn Corp, Proc Simulat Technol Dept, Beijing 100012, Peoples R China
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GB/T 7714
Zhao, Yongsheng,Gao, Jubao,Huang, Ying,et al. Predicting H2S solubility in ionic liquids by the quantitative structure-property relationship method using S sigma-profile molecular descriptors[J]. RSC ADVANCES,2016,6(74):70405-70413.
APA Zhao, Yongsheng,Gao, Jubao,Huang, Ying,Afzal, Raja Muhammad,Zhang, Xiangping,&Zhang, Suojiang.(2016).Predicting H2S solubility in ionic liquids by the quantitative structure-property relationship method using S sigma-profile molecular descriptors.RSC ADVANCES,6(74),70405-70413.
MLA Zhao, Yongsheng,et al."Predicting H2S solubility in ionic liquids by the quantitative structure-property relationship method using S sigma-profile molecular descriptors".RSC ADVANCES 6.74(2016):70405-70413.
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