Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session 2
MM 18.5: Poster
Dienstag, 6. September 2022, 17:30–20:00, P2
Computational studies of liquid chromophores — •Eric Lindgren1, Jan Swenson1, Paul Erhart1, Christian Müller2, and Thomas Holm-Rod3 — 1Chalmers University of Technology, Department of Physics, Gothenburg, Sweden — 2Chalmers University of Technology, Department of Chemistry and Chemical Engineering, Gothenburg, Sweden — 3ESS Data Management and Software Center, Copenhagen, Denmark
Liquid chromophores such as perylene and its derivatives constitute an important class of materials, with applications ranging as solvent-free dyes to increasing the efficiency of solar cells via photon conversion. Their structural and in particular dynamical behaviour on the molecular level is not very well known, yet crucial for their optical properties. In this work, we use molecular dynamics (MD) simulations to investigate the structural and dynamical properties of perylene and two of its derivatives (perylene-ethyl and perylene-diimide). Specifically, we extract the static and dynamical structure factors and the current correlation functions for various temperatures as well as for two different initial structural models of the systems, which in principle allows us to establish a direct link to experimental studies. Motivated by recent experimental work by Hultmark et al. (Science Advances 7.29 (July 2021)), we consider two structural models that differ with respect to the relative orientation of the molecules. Whereas in model 1 the molecules are more or less randomly oriented, model 2 features domains with pronounced pi-pi stacking. The latter configuration corresponds to a simplified representation of the supramolecular aggregates that some extended perylene derivatives have been observed to form experimentally. At the moment we have established our simulation protocol and verified the basic premise of this project. Next we will extend our study to derivatives with larger sidegroups and mixtures thereof.