Tischler, IngoIngoTischlerSchlaich, AlexanderAlexanderSchlaichHolm, ChristianChristianHolm2025-04-022025-04-022024-01-09ACS Omega 9 (1): 598-606 (2024)https://hdl.handle.net/11420/55116We study the effects of a planar interface and confinement on a generic catalytically activated ring-closing polymerization reaction near an unstructured catalyst. For this, we employ a coarse-grained polymer model using grand-canonical molecular dynamics simulations with a Monte Carlo reaction scheme. Inspired by recent experiments in the group of M. Buchmeiser that demonstrated an increase in ring-closing selectivity under confinement, we show that both the interface effects, i.e., placing the catalyst near a planar wall, and the confinement effects, i.e., locating the catalyst within a pore, lead to an increase of selectivity. We furthermore demonstrate that curvature effects for cylindrical mesopores (2 nm < d < 12.3 nm) influence the distribution of the chain ends, leading to a further increase in selectivity. This leads us to speculate that specially corrugated surfaces might also help to enhance catalytically activated polymerization processes.en2470-134320241598606American Chemical SocietyTechnology::620: Engineering::620.1: Engineering Mechanics and Materials Science::620.11: Engineering MaterialsJournal Article10.1021/acsomega.3c06195Journal Article