CAS OpenIR
Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS
Liu, Yanrong1; Yu, Hang2; Sun, Yunhao1; Zeng, Shaojuan3; Zhang, Xiangping3,4; Nie, Yi3,4; Zhang, Suojiang3,5; Ji, Xiaoyan1
2020-02-13
Source PublicationFRONTIERS IN CHEMISTRY
ISSN2296-2646
Volume8Pages:11
AbstractIn 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.
Keyworddeep eutectic solvents CO2 capture COSMO-RS CO2 solubility Henry's constant
DOI10.3389/fchem.2020.00082
Language英语
WOS KeywordCARBON-DIOXIDE CAPTURE ; CHOLINE-CHLORIDE ; IONIC LIQUIDS ; SOLUBILITIES ; PREDICTION ; CELLULOSE ; MIXTURES ; H-2
Funding ProjectNational 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 Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationNational 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
WOS IDWOS:000517444800001
PublisherFRONTIERS MEDIA SA
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/39506
Collection中国科学院过程工程研究所
Corresponding AuthorLiu, Yanrong; Ji, Xiaoyan
Affiliation1.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
Recommended Citation
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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