Christopher Wilmer from Northwestern University just got published in a leading chemistry journal, Nature Chemistry. Congrats Christopher! To convey his scientific findings to a broader audience, he designed this artwork that made it on the cover of the journal. Open source science and art FTW…
Check it out!
And here’s the Nature Chemistry paper.
Cover art Summary:
Randall Snurr and co-workers describe a computational approach for simulating every possible metal-organic framework (MOF) that can be built from a given set of building blocks (metal clusters and organic ligands) — represented conceptually on the cover using Tinkertoys. Some of the properties of MOFs can also be simulated to uncover structure–property relationships or materials suitable for specific applications. The MOF shown on the cover was identified for its methane storage capacity — a property that was subsequently confirmed experimentally.
Metal–organic frameworks (MOFs) are porous materials constructed from modular molecular building blocks, typically metal clusters and organic linkers. These can, in principle, be assembled to form an almost unlimited number of MOFs, yet materials reported to date represent only a tiny fraction of the possible combinations. Here, we demonstrate a computational approach to generate all conceivable MOFs from a given chemical library of building blocks (based on the structures of known MOFs) and rapidly screen them to find the best candidates for a specific application. From a library of 102 building blocks we generated 137,953 hypothetical MOFs and for each one calculated the pore-size distribution, surface area and methane-storage capacity. We identified over 300 MOFs with a predicted methane-storage capacity better than that of any known material, and this approach also revealed structure–property relationships. Methyl-functionalized MOFs were frequently top performers, so we selected one such promising MOF and experimentally confirmed its predicted capacity.