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Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

文献类型：期刊论文

作者Liu, Yanrong1; Yu, Hang2; Sun, Yunhao1; Zeng, Shaojuan3; Zhang, Xiangping3,4; Nie, Yi3,4; Zhang, Suojiang3,5; Ji, Xiaoyan1
刊名FRONTIERS IN CHEMISTRY
出版日期2020-02-13
卷号8页码:11
关键词deep eutectic solvents CO2 capture COSMO-RS CO2 solubility Henry's constant
ISSN号2296-2646
DOI10.3389/fchem.2020.00082
英文摘要In this work, 502 experimental data for CO2 solubilities and 132 for Henry's constants of CO2 in DESs were comprehensively summarized from literatures and used for further verification and development of COSMO-RS. Large systematic deviations of 62. 2, 59.6, 63.0, and 59.1% for the logarithmic CO2 solubilities in the DESs (1:2, 1:3, 1:4, 1:5), respectively, were observed for the prediction with the original COSMO-RS, while the predicted Henry's constants of CO2 in the DESs (1:1.5, 1:2, 1:3, 1:4, 1:5) at temperatures ranging of 293.15-333.15 K are more accurate than the predicted CO2 solubility with the original COSMO-RS. To improve the performance of COSMO-RS, 502 data points of CO2 solubility in the DESs (1:2, 1:3, 1:4, 1:5) were used for correcting COSMO-RS with a temperature-pressure dependent parameter, and the CO2 solubility in the DES (1:6) was predicted to further verify the performance of the corrected model. The results indicate that the corrected COSMO-RS can significantly improve the model performance with the ARDs decreasing down to 6.5, 4.8, 6.5, and 4.5% for the DESs (1:2, 1:3, 1:4, and 1:5), respectively, and the corrected COSMO-RS with the universal parameters can be used to predict the CO2 solubility in DESs with different mole ratios, for example, for the DES (1:6), the corrected COSMO-RS significantly improves the prediction with an ARD of 10.3% that is much lower than 78.2% provided by the original COSMO-RS. Additionally, the result from COSMO-RS shows that the sigma-profiles can reflect the strength of molecular interactions between an HBA (or HBD) and CO2, determining the CO2 solubility, and the dominant interactions for CO2 capture in DESs are the H-bond and Van der Waals force, followed by the misfit based on the analysis of the predicted excess enthalpies.
WOS关键词CARBON-DIOXIDE CAPTURE ; CHOLINE-CHLORIDE ; IONIC LIQUIDS ; SOLUBILITIES ; PREDICTION ; CELLULOSE ; MIXTURES ; H-2
资助项目National Key R&D Program of China[2018YFB0605802] ; Carl Tryggers Stiftelse foundation ; Swedish Energy Agency[P47500-1] ; Joint Research Fund for Overseas Chinese Scholars and Scholars in Hong Kong and Macao Young Scholars[21729601] ; National Natural Science Foundation of China[21776276] ; National Natural Science Foundation of China[21890764] ; Zhengzhou High Level Talent[2018030045]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000517444800001
出版者FRONTIERS MEDIA SA
资助机构National Key R&D Program of China ; Carl Tryggers Stiftelse foundation ; Swedish Energy Agency ; Joint Research Fund for Overseas Chinese Scholars and Scholars in Hong Kong and Macao Young Scholars ; National Natural Science Foundation of China ; Zhengzhou High Level Talent
源URL[http://ir.ipe.ac.cn/handle/122111/39505]  
专题中国科学院过程工程研究所
通讯作者Liu, Yanrong; Ji, Xiaoyan
作者单位1.Lulea Univ Technol, Div Energy Sci, Energy Engn, Lulea, Sweden
2.Nanjing Tech Univ, State Key Lab Mat Oriented Chem Engn, Nanjing, Peoples R China
3.Chinese Acad Sci, CAS Key Lab Green Proc & Engn, State Key Lab Multiphase Complex Syst, Inst Proc Engn,Beijing Key Lab Ion Liquids Clean, Beijing, Peoples R China
4.Zhengzhou Inst Emerging Ind Technol, Zhengzhou, Peoples R China
5.Univ Chinese Acad Sci, Sch Chem Engn, Beijing, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Yanrong,Yu, Hang,Sun, Yunhao,et al. Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS[J]. FRONTIERS IN CHEMISTRY,2020,8:11.
APA Liu, Yanrong.,Yu, Hang.,Sun, Yunhao.,Zeng, Shaojuan.,Zhang, Xiangping.,...&Ji, Xiaoyan.(2020).Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS.FRONTIERS IN CHEMISTRY,8,11.
MLA Liu, Yanrong,et al."Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS".FRONTIERS IN CHEMISTRY 8(2020):11.

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来源：过程工程研究所

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