分子环境科学与亚稳平衡吸附理论研究进展

Molecular environmental science and metastable-equilibrium adsorption theory

环境界面是环境科学的重要研究内容,许多物质在环境中的分布、迁移、转化、及毒性都受到微界面的控制.污染物在多介质、多界面上的分子结构直接影响着他们的宏观物理、化学、生物学行为,因此分子环境科学将是未来环境科学研究中重要的发展方向之一.开展分子环境科学研究,首先需要发展可以直接用于环境样品(常有含水、生命、多组分、低浓度等特性)的分子结构测定手段和理论计算方法.同步辐射是当前分子环境科学最基本和最重要的研究手段之一.文章基于作者的课题组的研究工作进展,概括介绍了X射线精细结构(XAFS)技术及量子化学计算在分子环境科学中的一些应用及展望.同时,简要介绍了界面科学中亚稳平衡吸附理论(MEA理论)的基本原理、研究进展及其在解决若干传统吸附理论解释不了的热力学和环境问题中的应用.

The environmental interface is an important research field in environmental science. The concentration levels, distribution, transformation and transportation of pollutants are often controlled by micro-solid-liquid interface processes. The microscopic molecular structure of pollutants on various microurfaces in water, soil, and air is directly responsible for their toxicity and macroscopic environmental behavior. Molecular environmental science （MES） will therefore become more and more important in the near future. As the field develops, both experimental analysis and theoretical calculation methods that can be applied to environmental samples （often specimens that are live, contain water, consist of multi-elements, or contain low levels of the target element） must be developed to identify information at the molecular or atomic levels. For this purpose, synchrotron radiation is one of the most fundamental and important tools for MES. Here, based on our own research, some applications of both X-ray absorption fine structure analysis and quantum chemical computation to environmental systems are described. The basic principles of metastable equilibrium adsorption theory and its applications to chemical the modynamies as well as to environmental problems that cannot be explained by existing theories are also briefly presented .