Materials known as metal-organic frameworks (MOFs) have a rigid, cage-like structure that lends itself to a variety of applications, from gas storage to drug delivery. By changing the building blocks that go into the materials, or the way they are arranged, researchers can design MOFs suited to different uses.

However, not all possible MOF structures are stable enough to be deployed for applications such as catalyzing reactions or storing gases. To help researchers figure out which MOF structures might work best for a given application, MIT researchers have developed a computational approach that allows them to predict which structures will be the most stable. Using their computational model, the researchers have identified about 10,000 possible MOF structures that they classify as “ultrastable,” making them good candidates for applications such as converting methane gas to methanol.

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https://news.mit.edu/2023/scientists-computational-modeling-design-ultrastable-materials-0404