DOI: 10.1016/j.watres.2018.10.006
Scopus记录号: 2-s2.0-85054465902
论文题名: Molecular insights into the mechanism and the efficiency-structure relationship of phosphorus removal by coagulation
作者: Chu Y.-B. ; Li M. ; Liu J.-W. ; Xu W. ; Cheng S.-H. ; Zhao H.-Z.
刊名: Water Research
ISSN: 431354
出版年: 2018
卷: 147 起始页码: 195
结束页码: 203
语种: 英语
英文关键词: Coagulation
; Molecular dynamics simulation
; Organophosphate
; Phosphorus removal
; QSAR
英文摘要: Types and structures of phosphorus compounds influence the removal of phosphorus by coagulation. Until now, the molecular-level interaction between coagulants and phosphorus (especially organophosphates) and the relationship between removal efficiency and phosphorus structure have not been clear. This work investigated the removal of phosphorus with different structures using conventional coagulants (poly aluminum chloride (PACl) and polymerized ferric sulfate (PFS)) and a novel covalently-bound inorganic–organic hybrid coagulant (CBHyC). CBHyC removed more than 98% of phosphate and most of organophosphates, had more stable performance than PACl and PFS, and was less affected by pH, initial phosphorus concentration, and co-occurring materials. Molecular dynamics simulation demonstrated that CBHyC removed phosphorus mainly through electrostatic attraction and hydrophobic interaction. Furthermore, this work established QSAR (quantitative structure activity relationship) models for removal efficiency and organophosphate structure for the first time. The model showed that atomic charges of phosphorus atoms (QP) and hydrogen atoms (QH +) in the system and the energy gap (ΔEMO) affected electronegativity and hydrophobicity, thus influencing organophosphate removal efficiency. The model had high fitting precision and good predictive ability and has the potential to greatly reduce the cost of optimizing processes and conditions for phosphorus removal. © 2018 Elsevier Ltd Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/112367
Appears in Collections: 气候减缓与适应
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作者单位: Department of Environment and Safety Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China; Department of Environmental Engineering, Peking University, Beijing, 100871, China; The Key Laboratory of Water and Sediment Sciences, Ministry of Education, Beijing, 100871, China
Recommended Citation:
Chu Y.-B.,Li M.,Liu J.-W.,et al. Molecular insights into the mechanism and the efficiency-structure relationship of phosphorus removal by coagulation[J]. Water Research,2018-01-01,147