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Computerized Pathway Elucidation For Hydroxyl Radical-induced Chain Reaction Mechanisms In Aqueous Phase Advanced Oxidation Processes

机译:水相高级氧化过程中羟基自由基诱导的链反应机理的计算机途径解析

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摘要

The radical reaction mechanism that is involved in advanced oxidation processes is complex. An increasing number of trace contaminants and stringent drinking water standards call for a rule-based model to provide insight to the mechanism of the processes. A model was developed to predict the pathway of contaminant degradation and byproduct formation during advanced oxidation. The model builds chemical molecules as graph objects, which enables mathematic abstraction of chemicals and preserves chemistry information. The model algorithm enumerates all possible reaction pathways according to the elementary reactions (built as reaction rules) established from experimental observation. The method can predict minor pathways that could lead to toxic byproducts so that measures can be taken to ensure drinking water treatment safety. The method can be of great assistance to water treatment engineers and chemists who appreciate the mechanism of treatment processes.
机译:高级氧化过程中涉及的自由基反应机理很复杂。越来越多的痕量污染物和严格的饮用水标准要求使用基于规则的模型来提供对过程机理的洞察力。开发了一个模型来预测高级氧化过程中污染物降解和副产物形成的途径。该模型将化学分子构建为图形对象,从而可以对化学物质进行数学抽象并保留化学信息。模型算法根据从实验观察中建立的基本反应(作为反应规则构建)列举所有可能的反应途径。该方法可以预测可能导致有毒副产物的次要途径,从而可以采取措施确保饮用水处理的安全性。该方法对了解处理过程机理的水处理工程师和化学家有很大帮助。

著录项

  • 来源
    《Environmental Science & Technology》 |2009年第8期|2831-2837|共7页
  • 作者

    KE LI; JOHN CRITTENDEN;

  • 作者单位

    Department of Civil and Environmental Engineering, Arizona State University, P.O. Box 875306, Tempe, Arizona 85287-5306;

    Department of Civil and Environmental Engineering, Arizona State University, P.O. Box 875306, Tempe, Arizona 85287-5306;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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