In the simplest of definitions, chemistry concerns the synthesis and the properties of molecules. Supramolecular chemistry is known as “chemistry beyond the molecule”, where groups of molecules assemble without forming chemical bonds. Chemists and materials scientists aim to make these “molecular materials” or “supramolecular systems” have useful properties for a wide range of potential useful applications. Supramolecular systems have exciting applications as hosts for guests, sensors, molecular switches, performing molecular sieving and as catalysts that speed up other reactions. While the potential applications of these systems are broad, and some may be those we do not currently expect, improved materials for molecular separations, or for the generation of renewable energy can help in our drive towards meeting the EU 2030 Energy Strategy of a 40% reduction in greenhouse gas emissions and at least 27% renewable energy. The overarching goal of this project is to accelerate the discovery process of these types of molecular materials through the use of computation.
We would like to design molecular materials systems for new applications by deducing the properties of a system from a simple chemical sketch or idea – much as an architect’s sketch of a building, for example, can reliably predict its function. However, when we simply draw a molecule, we do not know what properties it will have, nor how it will assemble. Worse, in many cases we cannot be confident that the particular molecule can in fact be synthesised at all since the assembly rules in chemistry are, still, much less well developed than those in architecture. Instead, synthetic chemists use their chemical intuition to guide them as to the best experiments to try. Then, if successful in getting a product, they must characterise the material and its properties. Even in state-of-the-art labs, this is a slow process – a new molecule can take a year to prepare, let alone to characterise. Sometimes even small changes in the reaction can have a large effect on the outcomes, hence ‘intuitive’ design breaks down, particularly as systems become more complex.
My aim in this project is to provide a computational ‘blueprint’ for molecular materials in order to allow synthetic research teams to discover new, targeted functions in a much more rapid timeframe. We can predict firstly which molecules form and then how they will assemble. This is exciting because it will allow us to direct chemists towards the best synthetic systems and my overarching goal is to show that computational modelling can be responsible for the discovery of new materials with useful new applications, rather than simply rationalising results from synthetic teams.
