Combination of FTIR and DFT to study the regulation law of [EMIM][OAc] on the microstructure of the acetone鈥搈ethanol azeotrope system
文献类型：期刊论文
| 作者 | Zheng, Yan-Zhen1; Lu, Yu-Miao2; Tian, Xin-Yu1; He, Hong-Yan2; Zhang, Yu-Cang1 |
| 刊名 | Journal of Molecular Liquids
 |
| 出版日期 | 2022-09-15 |
| 卷号 | 362 |
| 关键词 | Acetone - Fourier transform infrared spectroscopy - Hydrogen bonds - Ionic liquids - Methanol - Microstructure - Phase equilibria |
| ISSN号 | 1677322 |
| DOI | 10.1016/j.molliq.2022.119601 |
| 英文摘要 | Due to their unique properties, ionic liquids (ILs) have brought new opportunities for the separation of azeotrope systems. In-depth investigation of the microstructure and interaction properties at the molecular fragment level is of great importance to explain the phase equilibrium property of IL 鈭?azeotrope ternary systems and promote the application of ILs. In this work, a combination of Fourier transform infrared spectroscopy (FTIR) and density functional theory (DFT) calculations was applied to study the structural properties of IL-azeotrope (acetone-methanol) mixtures, taking advantage of the high resolution of excess spectroscopy. Both the v(C[dbnd]O) and v(O-D) regions confirm that interaction occurs between the three components of the system. The species transformation in the mixing process is clearly identified from the v(O-D) region, which reveals the nature of the phase equilibrium changes in the azeotrope. That is, the acetone-methanol interaction complex is broken by the addition of IL accompanied by the formation of the methanol-IL complex. 漏 2022 |
| 学科主题 | Density Functional Theory |
| 项目编号 | This work was supported by the National Natural Science Foundation of China ( 22178141 and 21978059 ). |
| 出版者 | Elsevier B.V. |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61226]  |
| 作者单位 | 1.College of Ocean Food and Biological Engineering, Jimei University, Xiamen; 361021, China 2.CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Beijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China |
| 推荐引用方式 GB/T 7714 | Zheng, Yan-Zhen,Lu, Yu-Miao,Tian, Xin-Yu,等. Combination of FTIR and DFT to study the regulation law of [EMIM][OAc] on the microstructure of the acetone鈥搈ethanol azeotrope system[J]. Journal of Molecular Liquids,2022,362. |
| APA | Zheng, Yan-Zhen,Lu, Yu-Miao,Tian, Xin-Yu,He, Hong-Yan,&Zhang, Yu-Cang.(2022).Combination of FTIR and DFT to study the regulation law of [EMIM][OAc] on the microstructure of the acetone鈥搈ethanol azeotrope system.Journal of Molecular Liquids,362. |
| MLA | Zheng, Yan-Zhen,et al."Combination of FTIR and DFT to study the regulation law of [EMIM][OAc] on the microstructure of the acetone鈥搈ethanol azeotrope system".Journal of Molecular Liquids 362(2022). |
入库方式： OAI收割
来源：过程工程研究所
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