Predicting porous crystals

What is it about?

We use computer simulations to predict how large, porous molecules pack in their crystal structures. The results show that our predictions are fairly reliable, meaning that they could be used to investigate molecules that have not yet been synthesized. This will speed up the design and discovery of new porous materials that can be tailored for particular applications, such as molecular separations.

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Why is it important?

Crystal structure prediction methods are getting faster, more reliable and applicable to more and more complex systems. However, they have yet to be used for the design of molecular materials with targeted properties. Here, we explore how well these methods work for predicting porous molecular crystals; the reliability is very good. In fact, one of our predicted structures was subsequently discovered in the lab! The methods can now be used to test new, as-yet unsynthesized molecules.