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Prediction of Henry's law constant of CO2 in ionic liquids based on S-EP and S sigma-profile molecular descriptors
Kang, XJ; Liu, CJ; Zeng, SJ; Zhao, ZJ; Qian, JG; Zhao, YS; Kang, Xuejing; Liu, Chunjiang; Zeng, Shaojuan; Zhao, Zhijun; Qian, Jianguo; Zhao, Yongsheng
2018
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
Volume262Pages:139
Abstract

Nowadays, greenhouse gas CO2 emissions have caused serious global warming problems. Unique properties of ionic liquids (ILs), such as negligible vapor pressure, good thermal and chemical stability, high gas dissolution capacity, etc., have made them highly promising in capturing CO2. Although researchers have done a lot of experimental work using ILs to capture CO2, time-consuming and high experimental economic costs have led to a strong interest in establishing predictive models. In this work, 297 experimental data points including 16 cations and 9 anions for 34 ILs are collected and the structures of cations and anions are optimized by quantum chemistry. Then the electrostatic potential surface area (S-EP) and charge distribution area (S sigma-profile) descriptors are calculated and used to predict the Henry's law constant (HLC) of CO2 in ILs. Three new models, namely, the multiple linear regression (MLR), support vector machine (SVM), and extreme learning machine (ELM) are finally developed based on the above-calculated descriptors. Results show that the ELM model with AARD = 3.22% for the entire data set is the most valid and powerful one to predict the HLC of CO2. (C) 2018 Elsevier B.V. All rights reserved.

KeywordEnergy Gases Extreme Learning-machine Quantum Chemistry Low-pressure Solubility Ionic Liquids Carbon-dioxide Co2 Gas Solubility Extreme Learning Machine Thermodynamic Methods Infinite-dilution Cosmo-rs 283 k Capture Solvation
SubtypeArticle
DOI10.1016/j.molliq.2018.04.026
WOS IDWOS:000436349300017
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/26767
Collection中国科学院过程工程研究所
Recommended Citation
GB/T 7714
Kang, XJ,Liu, CJ,Zeng, SJ,et al. Prediction of Henry's law constant of CO2 in ionic liquids based on S-EP and S sigma-profile molecular descriptors[J]. JOURNAL OF MOLECULAR LIQUIDS,2018,262:139.
APA Kang, XJ.,Liu, CJ.,Zeng, SJ.,Zhao, ZJ.,Qian, JG.,...&Zhao, Yongsheng.(2018).Prediction of Henry's law constant of CO2 in ionic liquids based on S-EP and S sigma-profile molecular descriptors.JOURNAL OF MOLECULAR LIQUIDS,262,139.
MLA Kang, XJ,et al."Prediction of Henry's law constant of CO2 in ionic liquids based on S-EP and S sigma-profile molecular descriptors".JOURNAL OF MOLECULAR LIQUIDS 262(2018):139.
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