Visualization of Fullerene Fragmentation

Abstract

In this paper, we present a novel visualization approach for the analysis of fragmentation of molecules, with a particular focus on fullerenes. Our approach consists of different components at different levels of detail. Whereas one component is geometric but invariant to rotations, two other components are based on the topological structure of the molecules and thus additionally invariant to deformations. By combining these three components, which aim at the analysis of simulation ensembles of such molecules, and complementing them with a space-time representation that enables detailed interactive inspection of individual simulations, we obtain a versatile tool for the analysis of the fragmentation of structured, symmetrical molecules such as fullerenes. We exemplify the utility of our approach using a tightly coupled simulation approach for the dynamics of fullerenes.