Probing the Interaction Dynamics between Polymer Brush–Water Systems via Molecular Dynamics Simulations

Polymer brush–coated surfaces have attracted increasing attention as a potential strategy for hydrodynamic drag reduction in microfluidic systems. However, the fundamental mechanism responsible for this behavior remains unclear. In particular, the dynamic interactions at the polymer brush–water interface, such as chain deformation, interfacial slippage, and structuring of water molecules, are challenging to characterize experimentally. To address this knowledge gap, we employ molecular dynamics (MD) simulations to investigate the interfacial dynamics between grafted polymer brushes and water under pressure driven shear flow. Our simulations aim to resolve nanoscale velocity, viscosity and density profiles, capture chain conformational responses, and quantify interfacial slips. By analyzing the molecular-level coupling between fluid motion and brush response, we seek to elucidate the physical mechanisms that may explain experimentally observed drag reduction. The insights gained will guide the design of surface coatings for energy-efficient microfluidic and nanofluidic systems