| Deprotonation and aggregation of Al-13 under alkaline titration: A simulating study related to coagulation process | |
An, Guangyu; Yue, Ye; Wang, Pin; Liu, Libing; Demissie, Hailu; Jiao, Ruyuan ; Wang, Dongsheng
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| 2021-09-15 | |
| Source Publication | WATER RESEARCH
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| ISSN | 0043-1354 |
| Volume | 203Pages:- |
| Abstract | Unraveling the transformation of coagulants and their interaction with contaminants at the micro-level is vital to advancing our understanding of the coagulation mechanism. To the best of our knowledge, the coagulation effectiveness of [AlO4Al12(OH)(24)(H2O)(12)](7+) (Al-13), regarded as the dominant species in polyaluminum chloride (PACl), is highly related to its aggregation characteristic, but the detailed process of Al-13 aggregation in coagulation time scale was not well studies. Here we systematically studied the deprotonation and aggregation processes of Al-13 by alkaline titration to simulate the reaction in coagulation case. By reacting with OH-, Al-13 can continuously lose protons regardless of pH until its positive charge was well neutralized. The initial Al-13 aggregates (Al(13)agg) appeared at B of 2.70 and large Al(13)agg was generated by coalescence of small initial Al(13)agg. Most Al-13 polycations kept their main structure unchanged during aggregation and part was decomposed into monomers or oligomers. Density functional theory (DFT) results reveal that Al-13 becomes unstable after deprotonation, but the aggregation of Al-13 bridged by Al monomers can stabilize the polycations. Al-13 needs to be hydrolyzed before interacting with colloidal particles, but particles can promote the aggregation of Al-13 by weakening the repulsion force between the polymers. Strong and compact flocs can be generated induced by insitu aggregation of Al-13 in neutral and alkaline conditions. This study can provide a deep understanding about the role of Al(13)agg in removing particles and instruct the development of new efficient coagulants against the various water qualities. |
| Department | 环境水质学国家重点实验室 |
| Keyword | Al-13 aggregates Alkaline titration Deprotonation DFT Coagulation |
| WOS Research Area | Engineering, Environmental ; Environmental Sciences ; Water Resources |
| Document Type | 期刊论文 |
| Identifier | https://ir.rcees.ac.cn/handle/311016/45926 |
| Collection | 环境水质学国家重点实验室 |
| Affiliation | 1.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Aquat Chem, Beijing 100085, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Tongji Univ, Coll Environm Sci & Engn, State Key Lab Pollut Control & Resource Reuse, Shanghai 200092, Peoples R China 4.Arba Minch Univ, Dept Chem, Arba Minch, Ethiopia 5.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, Yangtze River Delta Branch, Yiwu 322000, Zhejiang, Peoples R China |
| Recommended Citation GB/T 7714 | An, Guangyu,Yue, Ye,Wang, Pin,et al. Deprotonation and aggregation of Al-13 under alkaline titration: A simulating study related to coagulation process[J]. WATER RESEARCH,2021,203:-. |
| APA | An, Guangyu.,Yue, Ye.,Wang, Pin.,Liu, Libing.,Demissie, Hailu.,...&Wang, Dongsheng.(2021).Deprotonation and aggregation of Al-13 under alkaline titration: A simulating study related to coagulation process.WATER RESEARCH,203,-. |
| MLA | An, Guangyu,et al."Deprotonation and aggregation of Al-13 under alkaline titration: A simulating study related to coagulation process".WATER RESEARCH 203(2021):-. |
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| Deprotonation and ag（1925KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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