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培训。他将应用这些技术来模拟选定的污染物到多孔固体聚合物上的吸收和流体在聚合物上的流动模式，以确定最佳的聚合物配置，以实现最大的吸收。该项目可能的领域将是从流体中去除污染物，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