Fully Funded PhD Position in Elucidating molecular transport mechanisms through atomistic simulations
Summary of PhD Program:
Using molecular dynamics (MD) simulation and free energy calculations, this project aims to computationally design highly selective RO membranes by elucidating the mechanisms governing SNC sorption and transport. The project will focus on SNCs that are insufficiently rejected by state-of-the art RO membranes, e.g., boric acid, a toxic constituent of seawater, and N-nitrosodimethylamine (NDMA), a carcinogenic disinfection by-product whose insufficient removal during RO-based wastewater reuse (rejection ~ 60%) demands additional, and costly, advanced oxidation processes (e.g., high-energy UV).
