Visualization and Simulation of Laser-Induced Fullerene Fragmentation

The benefit from the research of carbon, an element with one of the highest variety of binding possibilities that is essential for life, has a strong impact in many fields in science as well as in industry. A molecule that is suited to explore more complex systems of carbon atoms due to its highly symmetrical hollow sphere-like structure is C60, one of the best known fullerenes. Still, its dynamics is far from being understood, especially its interaction with ultrashort and strong laser pulses. Simulations can help us to get insights into the dynamics of molecules. In combination with visualization, these dynamics can be analyzed and understood. Leaned to laser experiments with fullerene, performed at LCLS to get further insights into the dynamics of fullerene, this work examines some of their experiments by means of molecular dynamics simulations, which we analyze by our developed visualization techniques. The focus is on the fragmentation dynamics, induced by laser pulses that are used in the experiments. The contribution of this work can be summarized into simulation and visualization. Simulations are required to imitate the experiment, including the modeling of C60 by the choice of force field potentials, the modeling of laser pulses, and their intensities. The results of our simulations are adapted based on results from the experiments. Goals in the visualization are the development of novel analysis techniques. These techniques are for the fragmentation process of fullerene, the fragmentation dynamics by exibility methods, the reconstruction of diffraction images, which can be used as additional medium for the physical analysis, as well as the analysis of the achieved results of this work