AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-20
Reticulating Local Dynamics in Three-Dimensional Covalent Organic Frameworks
The local motions of covalent organic framework (COF) linkers govern guest adsorption, diffusion and mechanical response, but their link to linker design was unclear. The authors combined X-ray pair distribution function analysis with machine-learning-potential molecular dynamics to compare two imine-linked 3D COFs that differ in one building unit. The method separated linker libration, pendant-ring tilts and whole-linker translation, and showed that changing the linker tunes the tilt and the coupling between neighbouring linker translations.