Lecture
Reedijk Symposium 2024: To jump or not to jump that is the question
- Date
- Friday 22 November 2024
- Time
- Location
-
Lecture Hall
Einsteinweg 57
2333 CC Leiden - Room
- C1
Abstract
Mechanically responsive molecular crystals can reversibly change shape in response to external stimuli and they offer great potential for applications as actuators and sensors. Particularly interesting are thermosalient crystals, which are crystals that jump or leap upon heating or cooling due to a thermally induced single-crystal-to-single-crystal (SCSC) phase transition. Several cases of jumping crystals have been reported in the literature, but a mechanistic understanding of the underlying phase transition is lacking.
I will show how a combination of experimental and computational studies can help use gaining a better understanding of the underlying mechanism of the thermosalient behavior and finding the reaction coordinate that describes the transition. We can then utilize this knowledge by stimulating this reaction coordinate to photoinduce the transition.
Biography
Prof. dr. Herma Cuppen is a professor in computational chemistry at the Radboud University and professor by special appointment at the University of Amsterdam. She applies simulation techniques as a computational microscope to gain insight into processes in molecular solids at a molecular level and relates their results to experimental findings. She hence works with simulation techniques that allow for the simulation of experimental observables. She is the recipient of several prestige grants that involve the simulations of interstellar ices and molecular crystals at a molecular level, including an ERC Starting Grant and a VIDI grant. She is part of the board of the Computational and Theoretical Chemistry section of the KNCV and Chemistry Table of NWO.