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

Chinese Journal of Chemical Engineering ›› 2018, Vol. 26 ›› Issue (7): 1570-1580.DOI: 10.1016/j.cjche.2018.01.014

• Materials and Product Engineering • 上一篇下一篇

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

Ran Xu^1,2,3, Yuehong Zhao^1,2,3, Qingzhen Han^1,2, Xinyu Liu^1,2, Hongbin Cao¹, Hao Wen^1,2

1 Division of Environmental Engineering and Technology, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
2 State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
3 University of Chinese Academy of Sciences, Beijing 100049, China

收稿日期:2017-11-09 修回日期:2017-12-15 出版日期:2018-07-28 发布日期:2018-08-16
通讯作者: Yuehong Zhao,E-mail address:yhzhao@ipe.ac.cn
基金资助:
Supported by the National Natural Science Foundation of China (Grant No. 2156112001) and National Basic Science Data Sharing Service Project (DKA2017-12-02-05).

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

Ran Xu^1,2,3, Yuehong Zhao^1,2,3, Qingzhen Han^1,2, Xinyu Liu^1,2, Hongbin Cao¹, Hao Wen^1,2

1 Division of Environmental Engineering and Technology, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
2 State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
3 University of Chinese Academy of Sciences, Beijing 100049, China

Received:2017-11-09 Revised:2017-12-15 Online:2018-07-28 Published:2018-08-16
Contact: Yuehong Zhao,E-mail address:yhzhao@ipe.ac.cn
Supported by:
Supported by the National Natural Science Foundation of China (Grant No. 2156112001) and National Basic Science Data Sharing Service Project (DKA2017-12-02-05).

摘要/Abstract

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.

关键词: Existing commercial compounds database, De-phenol extractant, Database-based generation strategy, Environmental risk

Abstract: 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.

Key words: Existing commercial compounds database, De-phenol extractant, Database-based generation strategy, Environmental risk

Ran Xu, Yuehong Zhao, Qingzhen Han, Xinyu Liu, Hongbin Cao, Hao Wen. 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.

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

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

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