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The University of Southampton

Computational discovery of molecular materials Seminar

11:00 - 12:00
21 August 2019
Building 27, Room 1133 Chemistry University of Southampton SO17 1BJ

For more information regarding this seminar, please email Prof. Steve Goldup at .

Event details

Dr Kim Jelfs will be giving a seminar as part of the Functional Inorganic, Materials and Supramolecular Chemistry section’s seminar series.

Kim says we have been developing computational software towards assisting in the discovery of molecular materials with targeted structures and properties. Whilst initially we have focused upon porous molecular materials, we will also address the ways in which our approach is generalisable to other molecular materials and their applications, including as organic semiconductors or for photocatalysis.

Intrinsically porous organic molecules have shown promise in separations, catalysis, encapsulation, sensing, and as porous liquids. These molecules are typically synthesised from organic precursors through dynamic covalent chemistry (DCC). If we consider cages synthesised from imine condensation reactions alone, there are approximately 800,000 possible aldehyde and amine precursors, combining these in all the different possible topologies results in over 830 million possible porous organic cages. Therefore, either from a computational or synthetic perspective, it is not possible for us to screen all these possible assemblies.

Our evolutionary algorithm automates the assembly of hypothetical molecules from a library of precursors. The software belongs to the class of approaches inspired by Darwin's theory of evolution and the premise of "survival of the fittest". Our approach has already suggested promising targets that have been synthetically realised. Further, we are addressing questions such as which topologies or DCC reactions maximise void size or whether specific chemical functionalities promote targeted applications. We have also examined the application of machine learning for the rapid prediction of whether porous organic molecules will be shape persistent, retaining an internal cavity, or not.

Speaker information

Dr Kim Jelfs, Imperial College, London. Kim is doing exciting work on computational methods for predicting and designing new materials and supramolecular species.

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