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On the database-based strategy of candidate extractant generation for de-phenol process in coking wastewater treatment
Xu, Ran1,2,3; Zhao, Yuehong1,2,3; Han, Qingzhen1,2; Liu, Xinyu1,2; Cao, Hongbin1; Wen, Hao1,2
2018-07-01
Source PublicationCHINESE JOURNAL OF CHEMICAL ENGINEERING
ISSN1004-9541
Volume26Issue:7Pages:1570-1580
AbstractA 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.
KeywordExisting commercial compounds database De-phenol extractant Database-based generation strategy Environmental risk
DOI10.1016/j.cjche.2018.01.014
Language英语
WOS KeywordAIDED MOLECULAR DESIGN ; MODIFIED UNIFAC MODEL ; SOLVENT DESIGN ; PURE COMPOUNDS ; SELECTION ; PREDICTION ; FRAMEWORK ; DORTMUND
Funding ProjectNational Natural Science Foundation of China[2156112001] ; National Basic Science Data Sharing Service Project[DKA2017-12-02-05]
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Natural Science Foundation of China ; National Basic Science Data Sharing Service Project
WOS IDWOS:000441682400018
PublisherCHEMICAL INDUSTRY PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/25657
Collection中国科学院过程工程研究所
Corresponding AuthorZhao, Yuehong
Affiliation1.Chinese Acad Sci, Inst Proc Engn, Div Environm Engn & Technol, 1,2nd North St, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
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[J]. CHINESE JOURNAL OF CHEMICAL ENGINEERING,2018,26(7):1570-1580.
APA Xu, Ran,Zhao, Yuehong,Han, Qingzhen,Liu, Xinyu,Cao, Hongbin,&Wen, Hao.(2018).On the database-based strategy of candidate extractant generation for de-phenol process in coking wastewater treatment.CHINESE JOURNAL OF CHEMICAL ENGINEERING,26(7),1570-1580.
MLA Xu, Ran,et al."On the database-based strategy of candidate extractant generation for de-phenol process in coking wastewater treatment".CHINESE JOURNAL OF CHEMICAL ENGINEERING 26.7(2018):1570-1580.
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