The Polymer Society of Korea

Abstract

Gas–surface interactions on graphene nanowall (GNW) structures deposited on flexible polyimide (PI) substrates were investigated using a pseudo-direct simulation Monte Carlo (pseudo-DSMC) method. Realistic GNW deposition patterns were extracted from SEM images and applied to trajectory-resolved particle simulations to evaluate gas accessibility and contact behavior on complex interfaces. Spatial contact histograms revealed that certain morphologies promote localized molecular trapping and enhanced residence times, indicating that surface reactivity can be modulated by geometric confinement alone. These results suggest that controlling GNW deposition geometry provides an effective strategy for improving the functional performance of polymer-based surfaces in applications such as gas capture, sensing, or catalysis.