新型有机污染物降解机理的量子化学计算与分子模拟

项目名称： 新型有机污染物降解机理的量子化学计算与分子模拟

项目编号： No.21337001

项目类型： 重点项目

立项/批准年度： 2014

项目学科： 化学工业

项目作者： 张庆竹

作者单位： 山东大学

项目金额： 300万元

中文摘要： 有机污染物是环境中量大、面广、危害严重、环境行为复杂的一类化学物质。许多有机污染物具有致癌、致畸、致突变效应及环境内分泌干扰效应。降解既是有机污染物的典型环境行为，也是污染控制与修复的基本方法。有机污染物在各种环境介质中降解，转化成安全无毒或毒性较低的产物，但也可能生成毒性更强、更稳定的二次污染物。本项目拟采用量子化学计算/分子模拟方法并辅以适当的实验验证研究新型有机污染物的降解机理。从分子水平上探讨其结构信息、反应路径、转化过程、中间产物等；查清速控步骤、主要降解产物；将新型有机污染物结构与其宏观的环境行为进行关联，建立降解性能预测模型；寻找更为高效的降解剂或降解酶。这些研究对更好地理解新型有机污染物在环境中的反应活性、清除规律，以及进一步理解由其形成二次污染物的潜能无疑具有深远的科学意义。期望通过本项目的研究，为评估新型有机污染物对环境的影响及污染控制与修复提供研究方法和理论依据。

中文关键词： 新型有机污染物;降解机理;量子化学计算;分子模拟;动力学性质

英文摘要： Organic pollutants are a large group of chemicals,which are existing widely, performing complicated behaviors and causing serious environmental problems. Many of them are carcinogens, teratogens, mutagens and/or endocrine disrupters. Degradation is their common process in the environment, also is the critical step for pollution control and remediation. After their degradation in different natural media, organic pollutants may be transformed to non- or low-toxic products. However, they may also form the secondary pollutants, which are more dangerous and stable than the original ones. In this proposal, degradation mechanisms of emerging organic pollutants will be studied by using quantum chemical calculation and molecular simulation as well as experimental test. The chemical structures, reaction routes, transformation processes and intermediate products will be discussed from the molecular level, to clarify the main degradation pathways, rate-determining steps and the major degradation products. The chemical structures of emerging organic pollutants will be related to their macroscopic behavior in the environment, to establish the model predicting the degradation properties. Such studies are important to better understand their reactivities, degradation mechanisms, removal regulations, and to further understand their potential to form the secondary pollutants. The proposed research will hopefully provide both methods and theories to evaluate the environmental effects of organic pollutants, and to control and remediate their contaminations.

英文关键词： Emerging organic pollutants;Degradation mechanism;Quantum chemical calculation;Molecular simulation ;Kinetic properties