Speaker
Dr.
Javier Hernandez-Rojas
(Departamento de Física, Universidad de La Laguna)
Description
In this talk we present a coarse-grained model based on the Paramonov-Yaliraki (PY) potential [1] for modeling interacting polycyclic aromatic hydrocarbon (PAH) molecules [2]. This model is parameterized using all-atom reference data to study coronene (C24H12), circumcoronene (C54H18) and their aggregates. We show the ability of the coarse-grained approach to reproduce the global minima predicted by the all-atom potential for clusters containing up to 20 molecules. One-dimensional columnar motifs are found to be most favourable in small clusters with mixed stacks in larger clusters. Dynamical and thermodynamical properties of the coronene octamer are discussed in the energy landscapes framework [3]. From a connected database of stationary points of the potential energy surface and using the harmonic normal mode approximation, we show the potential and free energy landscapes and relevant rearrangement pathways between competing motifs, as determined using discrete path sampling [4], which exhibit highly cooperative motion [5].
Primary author
Dr.
Javier Hernandez-Rojas
(Departamento de Física, Universidad de La Laguna)
Co-authors
Prof.
David J. Wales
(Department of Chemistry, University of Cambridge (UK))
Dr.
Florent Calvo
(LiPHY, Université Grenoble Alpes and CNRS, Grenoble (France))
