Research Goals

Developing next-generation simulation for water filtration using membranes

• This will involve first mapping the microstructure of a typical membrane, then identifying the length scales involved and proposing the physics corresponding to the flow and transport phenomena involved at various scales. This is expected to use both micro- and nano-level physics/simulations. Once the physics is proposed and simulation is implemented, then experimental validation must be conducted.
• In particular, developing simulation models for the surface interaction of polymer and ceramic membranes with organic and inorganic water contaminants, such as PFAS, heavy metal ions, and bacteria, using molecular dynamics (MD) methods and density functional theory (DFT). Such models will allow us to better understand the structure-properties-performance relationship of synthetic membranes and the effect of surface functionalization on performance.

Developing next-generation simulation for water filtration using particle/granule beds.

• A theoretical model for this type of media has been developed using the very respected Volume Averaging Method (VAM) which involves micro-scale pores between particles and nanoscale adsorption on the particle surfaces. Recently, it was discovered that the micro-macro coupling model developed by our group does not work that well for filters made of millimeter-size particles. However, there is a good chance that it may work for much finer granules. A future extension of this VAM based theory involving very difficult non-local averaging concepts will be tried.

Improve the understanding of a series of adsorbents and catalyst in high-efficient filtration system.

Benefits of these theoretical and modeling explorations will allow the researcher and engineers to model new filtration media from grounds up by selecting optimum microstructure of the filtration material in order to develop next generation water filters.