Screening techniques as a preliminary diagnostic tool for advanced oxidative processes on a laboratory scale  

作　　者：Larissa Pinheiro de Souza Flávio Olimpio Sanches-Neto Júlio César de Oliveira Ribeiro Bruno Ramos Valter H.Carvalho-Silva Antonio Carlos Silva Costa Teixeira 

机构地区：[1]Research Group in Advanced Oxidation Processes(AdOx),Department of Chemical Engineering,Polytechnic School,University of São Paulo,São Paulo 05508-010,Brazil [2]Modeling of Physical and Chemical Transformations Division,Theoretical and Structural Chemistry Group,Research and Postgraduate Center,Goiás State University,Anápolis 75132-903,Brazil [3]Federal Institute of Education,Science and Technology of Goiás,Valparaíso de Goiás 72876-601,Brazil [4]Department of Chemical Engineering,FEI University,São Paulo 09850-901,Brazil [5]Chemistry Institute,Federal University of Goiás,Goiânia 74690-900,Brazil

出　　处：《Frontiers of Chemical Science and Engineering》2025年第2期81-91,共11页化学科学与工程前沿(英文版)

基　　金：supports of the São Paulo Research Foundation(FAPESP)(Grant Nos.2018/21271-6,2019/24158-9 and 2022/13583-3);the Goiás Research Foundation(FAPEG)(Grant No.GSP2019011000037);the National Council for Scientific and Technological Development—Brazil(CNPq)(Grant Nos.311230/2020-2 and 309154/2023-5).

摘　　要：This study introduces an innovative screening approach to evaluate advanced oxidation processes (AOPs) as a preliminary diagnostic tool for degrading emerging contaminants (EC). It includes the design, prototyping, and cost-benefit analysis of circular photochemical reactors with flat and spiral internal geometries. Three-dimensional (3D) printing was used for reactor prototyping, providing flexibility and economy, and this stage was assisted by the hydrodynamic analysis of the prototypes based on residence time distribution (RTD) and macromixing models. The research evaluates the degradation of a model contaminant of emerging concern, fluoxetine (FLX) hydrochloride, using the solar/persulfate (PS) process in two water matrices (i.e., ultrapure water and sewage treatment plant effluent) to optimize reactor performance. The study also proposes primary theoretical pathways for fluoxetine degradation involving hydroxyl and sulfate radicals, as well as predicting the toxicity of the parent compound and its primary metabolites using quantitative structure-activity relationship (QSAR) models. The spiral reactor exhibits improved hydrodynamic behavior, closely resembling continuous stirred and plug flow reactors in series. Despite a slightly lower specific degradation rate in real wastewater, the solar/PS process remains effective for both matrices. By-products generated via the sulfate radical pathway are expected to be less toxic than those formed by hydroxyl radicals (HO·) attack.

关 键 词：emerging contaminants advanced oxidation process three-dimensional printed reactor quantum chemical calculations TOXICITY 

分 类 号：X70[环境科学与工程—环境工程]