Modelling of Solid State Absorption of Contaminants from Fluids

学生将接受经典分子动力学和密度泛函理论的训练。他将把这些技术应用于模拟选定污染物在多孔固体聚合物上的吸收，以及流体在聚合物上和通过聚合物的流动模式，以确定实现最大吸收的最佳聚合物配置。该项目可能涉及的领域将是去除流体中的污染物，包括水净化和气体吸收

The student will undertake training in classical molecular dynamics and density functional theory. He will apply these techniques to the modelling of absorption of selected contaminants onto porous solid polymer and flow patterns of fluid over and through the polymer to determine optimal polymer configuration to achieve maximum absorption. The likely area of the project will be in the removal of contaminants from fluids, including water purification and gas absorption