恩诺沙星在环境固液微界面的分子作用机制及环境组分的影响

项目名称： 恩诺沙星在环境固液微界面的分子作用机制及环境组分的影响

项目编号： No.21477144

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 化学工业

项目作者： 严炜

作者单位： 中国科学院生态环境研究中心

项目金额： 88万元

中文摘要： 作为典型多官能团可电离化合物，喹诺酮类药物可通过多个结合位点、多种作用机制吸附到环境介质表面。如何明确污染物各结合位点在界面反应中的作用以及界面反应过程是研究关注的热点和难点。本项目拟选择喹诺酮类药物恩诺沙星作为研究对象，以蒙脱土、针铁矿和碳纳米管为吸附介质，采用宏观静态吸附实验考察微界面吸附行为，原位在线ATR-FTIR技术结合二维相关光谱分析，以及多种现代谱学技术( Raman, NMR，EXAFS等)研究污染物在微界面的赋存形态，结合位点，反应顺序等，最后结合基于密度泛函（DFT）的量子化学计算，从理论上验证上述实验结果并建立分子水平的吸附模型，深入认识新型污染物微界面吸附机理。在此基础上，研究环境中存在的组分对界面过程的分子影响机制，为真实环境中污染物在固液界面上的吸附机制提供理论依据。

中文关键词： 固液微界面；分子机制；界面反应过程；恩诺沙星；原位在线分析

英文摘要： As polyfunctional ionogenic compounds, fluoroquinolone can adsorb to environmental medium through multiple surface sites and mechanisms. In this project, enrofloxacin (ENR), a kind of fluoroquinolone antibiotics, is selected as a representive new-type pollutant for the study. The sorption behavior of ENR on the micro-interfaces is investigated by macroscopic static sorption experiment. The chemical speciation,specific surface sites,and interaction sequences on the micro-interfaces are characterized by in situ online ATR-FTIR coupled with two-dimensional correlation, and other spectroscopy techniques, including Raman, NMR, and EXAFS et al. Finally, the understanding of the micro-interfacial behaviors and the mechansims will be improved with the theoretical chemistry modeling based on density functional theory, DFT, which can test and verify the experimental results in theory and establish reasonable sorption model at a molecular level. On this basis, the influence mechanisms of environmental compositions, such as cations and natural organic matters, on the interaction between ENR and is studied. The results of these studies will provide scientific supports for the sorption of pollutants on environmental adosbents in the real environments.

英文关键词： Solid-liquid micro-interface;Molecular mechanism;Interfacial interaction process;Enrofloxacin;In situ online analysis