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Coarse-grained modelling for materials design

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Location: R1.03

On Wednesday 7th June at 3pm in R1.03, we will have an invited computational chemistry seminar by Dr. Emma Wolpert (Jelfs GroupLink opens in a new window, Imperial College London) titled 'Coarse-grained modelling for materials design'. The seminar will be followed by drinks and snacks in G block. Everyone is welcome to come along.

Abstract

Coarse-grained models are widely used to simulate molecular and biomolecular systems as a way of reducing the computational cost of calculations but retaining the main chemical and physical degrees of freedom. Whilst common in biological materials, using coarse-grained models to develop an understanding of the molecular interactions responsible for the solid-state phase behaviour of organic molecules remains largely unexplored.

Here we show how coarse-grained models can be used for materials design by investigating the supramolecular assembly of porous organic cages. Our results show that by manipulating the parameters of our coarse-grained model, we can reproduce the phase space spanned by porous organic cages found within the literature. By mapping the coarse-grained phase space back onto intermolecular interaction strengths determined by a combination of DFT calculations and force field models, we can directly relate each cage to its likely crystal packing structure, highlighting the potential for this model to predict the packing of new, or uncharacterized, cages. Through this, we can examine the interactions necessary to target specific phase formation, informing materials design.

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