Yangyang Wu

Data-Driven Molecular Design of TFC Membrane Monomers with Reduced PFAS Affinity

Abstract Per- and polyfluoroalkyl substances (PFAS) are persistent aquatic contaminants that challenge nanofiltration (NF) and reverse osmosis (RO) treatment, particularly when trace-level permeation compromises water-quality goals. Beyond steric and electrostatic exclusion, PFAS...

Coupled Surface and Pore Diffusion of Neutral Organic Molecules in Nanopores

Abstract The transport of neutral organic molecules through nanoscale pores is central to a wide range of processes, yet the molecular factors governing their mobility remain difficult to predict. Here, we use all-atom molecular dynamics simulations under a nonpolarizable force f...