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| Insight into the weak interaction between organic primary amine and propionic acid or phenol solvents in solvent extraction | |
| Wen, Jiawei1; Li, Lin1; Yuan, Ling2; Li, Jiexiang1; Ning, Pengge2 | |
| 2022-12-01 | |
| Source Publication | JOURNAL OF MOLECULAR LIQUIDS
 |
| ISSN | 0167-7322 |
| Volume | 367Pages:9 |
| Abstract | The essence of solvent extraction is to change the interaction degree between extracted molecules and solvents in the system. The study of solvent extraction at the molecular level has important guiding sig-nificance for further design. Here, taking the extraction of organic weak acid (phenol/propionic acid) by primary amines N1923 through hydrogen bond association as an example, the quantitative calculation parameters of reactive molecules were discussed, such as the charge distribution, potential distribution, average local ionization energy (ALIE) distribution and abbreviated Fukui function, while the polar index and polar area percentage were calculated. Moreover, the region and intensity of weak interaction were analyzed and visualized by electronic density difference and Van der Waals (VDW) radius. At the same time, the electron density of the critical point of bond (BCP) and the corresponding predicted value of hydrogen bonding energy are calculated. Finally, the solubility energy of primary amines and the Gibbs free energy of extraction reaction were calculated, and the results show that the interaction between organic amine and propionic acid is stronger by the hydrogen bond mechanism. This study pro-vides a set of systematic cases to analyze the interaction between extraction molecules. It provides a new perspective for understanding the essence of solvent extraction, thus promoting the theoretical develop-ment of separation science.(c) 2022 Elsevier B.V. All rights reserved. |
| Keyword | Solvent extraction Weak interaction Reactive activity Ion species N1923 |
| DOI | 10.1016/j.molliq.2022.120524 |
| Language | 英语 |
| WOS Keyword | WAVE-FUNCTION |
| Funding Project | National Natural Science Founda-tion of China ; Science Foundation of China University of Petroleum, Beijing ; Strate-gic Priority Science and Technology Project of Chinese Academy of Sciences ; [22008248] ; [51934006] ; [2462021QNX2010] ; [XDA21021102] |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | National Natural Science Founda-tion of China ; Science Foundation of China University of Petroleum, Beijing ; Strate-gic Priority Science and Technology Project of Chinese Academy of Sciences |
| WOS ID | WOS:000881198200014 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/55658 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Ning, Pengge |
| Affiliation | 1.China Univ Petr, Sch new energy & Mat, Beijing 102249, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China |
| Recommended Citation GB/T 7714 | Wen, Jiawei,Li, Lin,Yuan, Ling,et al. Insight into the weak interaction between organic primary amine and propionic acid or phenol solvents in solvent extraction[J]. JOURNAL OF MOLECULAR LIQUIDS,2022,367:9. |
| APA | Wen, Jiawei,Li, Lin,Yuan, Ling,Li, Jiexiang,&Ning, Pengge.(2022).Insight into the weak interaction between organic primary amine and propionic acid or phenol solvents in solvent extraction.JOURNAL OF MOLECULAR LIQUIDS,367,9. |
| MLA | Wen, Jiawei,et al."Insight into the weak interaction between organic primary amine and propionic acid or phenol solvents in solvent extraction".JOURNAL OF MOLECULAR LIQUIDS 367(2022):9. |
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