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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