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
刊名RSC ADVANCES
2016
卷号6期号:74页码:70405-70413
ISSN号2046-2069
英文摘要

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.

WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]COSMO-RS ; HYDROGEN-SULFIDE ; CO2 ; BIS(TRIFLUOROMETHYL)SULFONYLIMIDE ; HEXAFLUOROPHOSPHATE ; ABSORPTION ; SEPARATION ; DIFFUSION ; MIXTURES ; SOLVENTS
收录类别SCI
语种英语
WOS记录号WOS:000381512800088
内容类型期刊论文
源URL[http://ir.ipe.ac.cn/handle/122111/21455]  
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, 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
推荐引用方式
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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