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A new method of Ionic Fragment Contribution-Gradient Boosting Regressor for predicting the infinite dilution activity coefficient of dichloromethane in ionic liquids
Li, Kaikai1,2; Chang, Fei1,2; Shi, Sensen1,2; Jiang, Chongyang1,2; Bai, Yinge1,4; Dong, Haifeng1; Meng, Xianghai3; Wu, Jeffery C. S.5; Zhang, Xiangping1,2,3
2023
Source PublicationFLUID PHASE EQUILIBRIA
ISSN0378-3812
Volume564Pages:9
AbstractIonic liquids (ILs) have shown huge potential advantages as solvents to absorb and recover dichloromethane (DCM) from waste gasses. The infinite dilution activity coefficient (gamma infinity) of DCM in ILs is an important parameter, which can be used to predict the vapor-liquid equilibrium of DCM-IL systems. In this work, a new model of calculating the gamma infinity of DCM in ILs is established based on ionic fragments contribution (IFC) and gradient boosting regressor (GBR) algorithm. IFC is used to obtain the surface charge density distribution area of ILs (S sigma-profile) that is the input of GBR. GBR is used to learn the mapping relationship between input feature and gamma infinity of DCM in ILs. The database of the gamma infinity of DCM in ILs composed of 29 cations and 22 anions includes 72 experimental data and 421 COSMO calculation data, which was employed to establish the IFC-GBR model and predict the gamma infinity of DCM in ILs. The coefficient of determination (R2) and mean absolute error (MAE) of the IFC-GBR model test set are 0.9703 and 0.0519, respectively. Also, this model has excellent generalization capability of predicting evidenced by high 10-fold cross-validation coefficients of determination in the range 0.9474-0.9481. These results indicate that the proposed model can accurately predict gamma infinity of DCM in ILs, then provide the important data for developing a new process of absorbing and desorbing DCM by IL-based technologies.
KeywordIonic liquids Ionic fragments contribution Infinite dilution activity coefficient Gradient boosting regressor Dichloromethane
DOI10.1016/j.fluid.2022.113622
Language英语
WOS KeywordORGANIC SOLUTES ; SCREENING MODEL ; POLAR SOLUTES ; COSMO-RS ; DENSITY ; THERMODYNAMICS
Funding ProjectNational Key R & D Program of China ; National Natural Science Foundation of China ; International (Regional) Cooperation and Exchange of the National Natural Science Foundation of China ; Henan Major Science and Technology Project ; [2020YFA0710200] ; [21838010] ; [22108277] ; [21961160744] ; [201300310900]
WOS Research AreaThermodynamics ; Chemistry ; Engineering
WOS SubjectThermodynamics ; Chemistry, Physical ; Engineering, Chemical
Funding OrganizationNational Key R & D Program of China ; National Natural Science Foundation of China ; International (Regional) Cooperation and Exchange of the National Natural Science Foundation of China ; Henan Major Science and Technology Project
WOS IDWOS:000876919100007
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/55360
Collection中国科学院过程工程研究所
Corresponding AuthorZhang, Xiangping
Affiliation1.Chinese Acad Sci, CAS Key Lab Green Proc & Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc,Inst Proc E, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Coll Chem & Engn, Beijing 100049, Peoples R China
3.China Univ Petr, Coll Chem Engn & Environm, Beijing 102249, Peoples R China
4.Langfang Green Ind Technol Ctr, Langfang 06500, Peoples R China
5.Natl Taiwan Univ, Dept Chem & Engn, Taipei 10617, Taiwan
Recommended Citation
GB/T 7714
Li, Kaikai,Chang, Fei,Shi, Sensen,et al. A new method of Ionic Fragment Contribution-Gradient Boosting Regressor for predicting the infinite dilution activity coefficient of dichloromethane in ionic liquids[J]. FLUID PHASE EQUILIBRIA,2023,564:9.
APA Li, Kaikai.,Chang, Fei.,Shi, Sensen.,Jiang, Chongyang.,Bai, Yinge.,...&Zhang, Xiangping.(2023).A new method of Ionic Fragment Contribution-Gradient Boosting Regressor for predicting the infinite dilution activity coefficient of dichloromethane in ionic liquids.FLUID PHASE EQUILIBRIA,564,9.
MLA Li, Kaikai,et al."A new method of Ionic Fragment Contribution-Gradient Boosting Regressor for predicting the infinite dilution activity coefficient of dichloromethane in ionic liquids".FLUID PHASE EQUILIBRIA 564(2023):9.
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