| 共价键型絮凝剂去除有机磷的定量构效关系 |
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| 引用本文： | 初永宝,李敏,赵华章.共价键型絮凝剂去除有机磷的定量构效关系[J].净水技术,2019,38(1):57-60. |
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| 作者姓名： | 初永宝 李敏 赵华章 |
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| 作者单位： | 青岛科技大学环境与安全工程学院,山东青岛,266042;北京大学环境科学与工程学院,北京 100871;北京市新型污水深度处理工程技术研究中心,北京 100871 |
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| 摘 要： | 选用新型絮凝剂CBHyC对7种有机磷模拟废水进行絮凝处理,并对其去除率与有机磷结构参数进行相关性分析。发现CBHyC对有机磷的去除率与分子轨道最高占有能(ELUMO)、分子结构总能量(TE)、磷原子电荷(Q_P)、结构体系内氢原子电荷最大值(Q_H^+)和碳原子电荷最大值(Q_C^-)这5个有机磷分子结构参数的相关性显著。Q_p和Q_H^+的数值越大,或者Q_C^-的数值越小,CBHyC对有机磷的去除率越高;ELUMO越大,有机磷得电子能力越强,去除率越高;TE越大,有机磷越难以反应,去除率越低。该研究结果可为絮凝去除率与有机磷结构的定量构效关系(QSAR)模型的构建、絮凝条件的优化和结果预测等方面提供有效的数据支撑。
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| 关 键 词： | 共价键型絮凝剂 除磷 有机磷 定量构效关系(QSAR) 量子化学参数 |
Quantitative Structure-Activity Relationship between Organophosphorus Structure and Flocculation Removal Efficiency by Covalently Bound Flocculant |
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| CHU Yongbao,LI Min,ZHAO Huazhang.Quantitative Structure-Activity Relationship between Organophosphorus Structure and Flocculation Removal Efficiency by Covalently Bound Flocculant[J].Water Purifcation Technology,2019,38(1):57-60. |
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| Authors: | CHU Yongbao LI Min ZHAO Huazhang |
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| Affiliation: | (College of Environment and Safety Engineering,Qingdao University of Science and Technology,Qingdao 266042,China;College of Environmental Sciences and Engineering,Peking University,Beijing 100871,China;Beijing Engineering Research Center for Advanced Wastewater Treatment,Beijing 100871,China) |
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| Abstract: | CHU Yongbao;LI Min;ZHAO Huazhang(College of Environment and Safety Engineering,Qingdao University of Science and Technology,Qingdao 266042,China;College of Environmental Sciences and Engineering,Peking University,Beijing 100871,China;Beijing Engineering Research Center for Advanced Wastewater Treatment,Beijing 100871,China) |
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| Keywords: | covalently bound flocculant phosphorus removal organophosphorus quantitative structure-activity relationship(QSAR) quantum chemical parameter |
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