Excited to share our new paper as my first post on Bluesky! Open metal sites were always troublesome when simulating gas adsorption in MOFs. By adding just one physics-derived term, we made an accurate and transferable force field that can solve this problem.
pubs.acs.org/doi/10.1021/...
pubs.acs.org
A Transferable Force Field for Simulating Adsorption in Metal–Organic Frameworks with Open Metal Sites Based on the 12–6–4 Lennard-Jones Potential
Metal–organic frameworks (MOFs) that contain coordinatively unsaturated open metal sites (OMSs) provide strong host–guest interactions, making them promising sorbents for low-concentration gas adsorpt...