【作者】 黄斌；

【导师】 冯流；

【作者基本信息】 北京化工大学 ， 环境工程， 2007， 硕士

【摘要】 本文以邻氯苯酚为实验对象，研究了反应时间、有机物初始浓度、pH值、铁粉添加量和铁碳比对其脱氯降解率的影响，并对其降解过程进行了动力学分析。研究结果表明，邻氯苯酚在零价铁作用下，降解规律符合一级反应动力学模型；在本实验条件下，零价铁降解邻氯苯酚的最佳pH值为4-5，铁粉添加量为5-6g，溶液初始浓度为350-500mg／L，Fe／C质量比为1.5-5。选取了13种氯代有机物为目标物，测定了其与零价铁的反应速率常数，并以实验得到的速率常数logk为因变量，分子结构参数如最高占据轨道能E_HOMO、最终生成热△H_f、平均分子极化率a和分子偶极矩μ等为自变量，进行了定量结构—性质相关（QSPR）研究，建立了一种新的能较好的预测氯代有机物脱氯速率常数的QSPR模型：logk=0.01358a+0.00094CCR-0.144_q^--2.174研究结果表明，化合物的分子结构决定脱氯反应速率的快慢，主要是分子中原子的最负形式净电荷q^-、总的芯排斥能CCR和平均分子极化率a对反应速率有较大的贡献。此模型对氯代有机物还原脱氯速率常数的估算较为理想，同时很好的揭示了氯代有机物还原脱氯反应的相关机理。更多还原

【Abstract】 In this paper, o-chlorophenol was selected as the test chemical in this article. The influence of some factors of rate were researched, including time, concentration（Co）, pH, mess of zero-valent iron(m_Fe)and Fe/Co The results showed that the degradation of o-chlorophenol follows first-order kinetics model. In this experiment, with pH as 4-5, quantum of zero iron as 5-6g, solution initial concentration as 350-500mg/L and iron-carbon ratios as 1.5-5, the degradation efficiency of o-Chlorophenol is the best.Then it has been done of the study on the reaction of Fe with thirteen Chlorinated hydrocarbons. With the regard of the reactant concentration, the reaction is the pseudo-first order reaction for chlorophenols, chlorobenzene and chlorinated methanes.At last, the regression multianalysis has been used to analyze the QSPR of the dechlorination of the chlorinated hydrocarbon. A new quantitative -structure property relationship（QSPR） model developed to predict the Rate Constant for Chlorinated hydrocarbons based on quantum chemical descriptors computed by MOPAC software:logk=0.01358a + 0.00094CCR- 0.144q^- - 2.174 The results showed that the different molecular structure leads to the reaction rate. The molecular structure, mainly the most negative net atomic charges, core-core repulsion energy and the average molecular polarizability has effect on the dechlorination reaction rate according to the QSPR model. The model had an excellent correlation and the results indicated that the model could successfully describe the influencing factors of dechlorination of organic compounds and also gave insight into the discussion of reaction mechanism.更多还原