They design super stable materials. Thanks to the new method, up to 10,000 of them have been created

These materials, shortly called MOFs, have a rigid, cage-like structure. Thanks to this, they can be used in many ways, for example to store gas or deliver medicines. With a few modifications, this superstable material can be adapted to other requirements, such as converting methane into methanol.

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We used our data and machine learning models to develop building blocks that were meant to be very stable, and when we combined them in a more diverse way, our data set was enriched with materials with greater stability than any previous set of hypothetical materials people had come up with. Heather Kulick, who participated in the research, explains:

Description of the activities carried out is included in Theme. The research relied on organic molecules that contain metal atoms, such as zinc or copper, and molecules that act as conductors. The composition of these molecules can be compared to the arrangement of LEGO bricks. Due to the multitude of possibilities, there are also many options for creating different combinations, and accordingly – obtaining different properties of the created materials.

The recently identified superstable materials could be used to store gas, convert methane to methanol, and produce medicines, among other things.

So far, the end result has been the result of countless trial-and-error approaches, so using machine learning-based tools definitely made things easier. First, Kulick and her students used this model to identify about 500 MOFs with very high stability, then separated them into their component parts and reassembled them. 750 architectures were created, on the basis of which more than 50,000 new materials were obtained. 10,000 of them were eventually found to be particularly useful in terms of thermal stability and activation stability.

Further research was done by students working in Kulick’s lab. They are currently synthesizing and testing some MOF structures for stability, catalytic potential, and gas separation potential. By making the database resulting from the research conducted so far publicly available, anyone interested can participate in further experiments.

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Importantly, the 10,000 ultrastable materials identified and found to be particularly useful have a satisfactory ability to deliver methane. They also showed mechanical stability which was confirmed using the modulus of elasticity.