On the database-based strategy of candidate extractant generation for de-phenol process in coking wastewater treatment
文献类型：会议论文
| 作者 | Xu, Ran; Zhao, Yuehong; Han, Qingzhen; Liu, Xinyu; Cao, Hongbin; Wen, Hao |
| 出版日期 | 2018 |
| 会议日期 | JUL 12-15, 2015 |
| 会议地点 | Collaborat Innovat Ctr Chem Sci & Engn, Tianjin, PEOPLES R CHINA |
| 关键词 | Existing commercial compounds database AIDED MOLECULAR DESIGN De-phenol extractant MODIFIED UNIFAC MODEL Database-based generation strategy SOLVENTS Environmental risk PREDICTION FRAMEWORK SELECTION |
| 卷号 | 26 |
| 期号 | SI |
| DOI | 10.1016/j.cjche.2018.01.014 |
| 页码 | 1570 ; 1580 |
| 英文摘要 | A database-based strategy of candidate generation was proposed for molecular design of new de-phenol extractants following the idea of finding new applications of existing commercial compounds. The strategy has the advantage that the environmental, safety and health risks of candidate compounds are known and controllable. In this work, the Existing Commercial Compounds (ECC) database and special combined search strategy were developed as the base for the proposed CAMD method following such idea, and molecules for phenol extraction used in coking wastewater treatment were selected from the ECC database. The candidate solvents cover the following categories: ketones, esters, ethers, alcohols, anhydrides and benzene compounds, which are consistent with the de-phenol extractants commonly used in the industry or experiment. The compounds with higher partition coefficient and selectivity than widely used methyl isobutyl ketone (MIBK) are mainly ketones. 26 obtained molecules show higher partition coefficient and selectivity than MIBK, which are suggested to be further investigated by experiment. Furthermore, analysis of these potential molecules may present the effective functional groups as the initial group set to generate new molecular structures of de-phenol extractants. The results show that the proposed method enables us to efficiently generate chemicals with benefits of less time, less economical cost, and known environmental impact as well. (C) 2017 The Chemical Industry and Engineering Society of China, and Chemical Industry Press. All rights reserved. |
| 源文献作者 | Tianjin Univ, Sch Chem Engn & Technol, Natl Engn Res Ctr Distillat Technol, State Res Ctr Industrializat Crystallizat Technol |
| 会议录 | Article; Proceedings Paper
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| WOS记录号 | WOS:000441682400018 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/28954]  |
| 专题 | 中国科学院过程工程研究所 |
| 推荐引用方式 GB/T 7714 | Xu, Ran,Zhao, Yuehong,Han, Qingzhen,et al. On the database-based strategy of candidate extractant generation for de-phenol process in coking wastewater treatment[C]. 见:. Collaborat Innovat Ctr Chem Sci & Engn, Tianjin, PEOPLES R CHINA. JUL 12-15, 2015. |
入库方式： OAI收割
来源：过程工程研究所
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