A new method of Ionic Fragment Contribution-Gradient Boosting Regressor for predicting the infinite dilution activity coefficient of dichloromethane in ionic liquids
文献类型：期刊论文
| 作者 | 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 |
| 刊名 | FLUID PHASE EQUILIBRIA
 |
| 出版日期 | 2023 |
| 卷号 | 564页码:9 |
| ISSN号 | 0378-3812 |
| 关键词 | Ionic liquids Ionic fragments contribution Infinite dilution activity coefficient Gradient boosting regressor Dichloromethane |
| DOI | 10.1016/j.fluid.2022.113622 |
| 英文摘要 | Ionic 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. |
| WOS关键词 | ORGANIC SOLUTES ; SCREENING MODEL ; POLAR SOLUTES ; COSMO-RS ; DENSITY ; THERMODYNAMICS |
| 资助项目 | National 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研究方向 | Thermodynamics ; Chemistry ; Engineering |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:000876919100007 |
| 资助机构 | National 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 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/55359]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Zhang, Xiangping |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。