On the database-based strategy of candidate extractant generation for de-phenol process in coking wastewater treatment

doi:10.1016/j.cjche.2018.01.014

	On the database-based strategy of candidate extractant generation for de-phenol process in coking wastewater treatment
	Xu, Ran; Zhao, Yuehong; Han, Qingzhen; Liu, Xinyu; Cao, Hongbin; Wen, Hao
	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
WOS记录号	WOS:000441682400018
内容类型	会议论文
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.