Associate Professor in Sustainable Energy Harvesting
Bernal Institute & Department of Chemical Sciences
University of Limerick, Ireland
Bio Info
Dr Sarah Guerin graduated with a BSc in Applied Physics, going on to complete her PhD in piezoelectric modelling with Prof Damien Thompson. After receiving her PhD in 2018, her postdoctoral research was carried out in the modelling theme of SSPC, the Science Foundation Ireland Research Centre for Pharmaceuticals, in which she is now a funded investigator. She now runs her research group, the Actuate Lab in the Department of Chemical Sciences and Bernal Institute in the University of Limerick, Ireland. She has been awarded over €2.5M to work on both in-silico and ex-silico engineering of biomolecular crystals, primarily for application areas in eco-friendly sensing and pharmaceuticals. She currently works with a large number of international research groups as a world-leader in computationally predicting the electromechanical properties of novel molecular crystals. She has been awarded the British Association of Crystal Growth Young Scientist of the Year Award and is the 2023 Research Ireland Early Career Researcher of the Year.
Lecture 43: Sarah Guerin
Rational Design of Complex Electromechanical Phenomena in Molecular Crystals
Dr Sarah Guerin
Associate Professor in Sustainable Energy Harvesting
Bernal Institute & Department of Chemical Sciences
University of Limerick, Ireland
The electromechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation as sensing and actuating materials. Density functional theory (DFT), remains one of the most effective computational tools for quantitatively predicting and rationalising the coupled electrical and mechanical responses within these materials. DFT predictions have been shown to quantitatively correlate to a number of experimental techniques, such as nanoindentation, high-pressure X-ray crystallography, impedance spectroscopy, and spectroscopic ellipsometry. Not only can bulk properties be derived from DFT calculations, this computational methodology allows for a full understanding of the functional anisotropy in complex crystalline systems. This talk will take the audience through a number of case studies for predicting and engineering the linear and non-linear properties of molecular crystals. This lecture will discuss the effectiveness of state-of-the-art computational screenings of functional molecular crystal properties such as piezoelectricity, ferroelectricity, plasticity, flexibility, tabletability, twisting, photosalience and more.