Visualization of Atomistic Simulation Data for Spatio-Temporal Information

Abstract

We have proposed a scheme to support interactive visualization at space-time multiresolution of the atomistic simulation data. In this scheme we have adopted two perspectives that differ in their purposes and in the way they process and render the data. First, the complete or nearly complete dataset is rendered using animation, particle-pathline and color-mapped-dimension techniques to achieve an overall idea of the spatio-temporal behavior of the atomic system under consideration. Second, additional data are generated on the fly and analyzed/visualized using a combined graph-theoretic and statistical approach to gain better and more detailed insight into the desired spatio-temporal information. It is also shown that the proposed approach can greatly assist us to better understand various important atomistic (molecular) properties and processes including bondbreaking/ reconstruction, radial distribution, atomic coordination, clustering, structural stability, defects and diffusion.