Modelling Molecular Partitioning in Complex Media

拟议的研究重点是开发新的理论模型和方法，用于估计环境中化学品的特性，这些特性被认为在环境监测和监管政策工作中具有重要意义。我们特别关注缺乏坚实理论基础的问题领域，以开发新的，强大的预测技术。示例领域包括：（1）在不同环境中改变其形态的化学品，其任何一种形态的性质都不能充分代表该分子的总体行为;（2）在其他化学溶剂的复杂混合物中的化学品，其分子在任何一种溶剂中的性质都不能充分代表该分子的总体行为;（3）土壤、泥浆或生物组织等成分未知的环境中的化学品，现有的性质估计方法无法用于这些环境。

The proposed research focusses on the development of new theoretical models and methods for estimating the properties of chemicals in environments that are considered to be of importance in environmental monitoring and regulatory policy work. We are specifically focusing on the problematic areas that lack a solid theoretical foundation, to develop new, robust prediction techniques. Example areas are: (1) chemicals that change their form in different environments, for which the properties of any one of its forms do not adequately represent the molecule’s overall behaviour; (2) chemicals in complex mixtures of other chemical solvents for which the properties of that molecule in any one of the solvents do not adequately represent the molecule’s overall behaviour; (3) chemicals in environments of unknown composition such as soils, muds, or biological tissues, for which existing methods of property estimation are not usable.