Visualization of the Atomistic Simulation Data: Application to Silicate and Oxide Liquids

We have been developing an efficient scheme to support interactive visualization of the atomistic simulation data for gaining insight into the details of the spatio-temperal behavior of the real material systems such as liquids and defective crystals. In essence, our scheme represents a more complete atomistic visualization, compared to the most existing visualization schemes in the sense that it adopts two perspectives, which differ in their purposes and in how they process and render the data. First, to navigate through the data and get an overall idea of the systems' behavior, the original data (as a whole or partially) is rendered using animation, particle-pathlines and color-mapped-dimension techniques. Second, to gain insight into the local space-time details of the data for important information such as bond-breaking/reconstruction, pair correlation, coordination, clustering, diffusion and so on, additional data are required which are generated and visualized/analyzed. Thus developed visualization system is used to analyze the simulation data for the geophysically relevant silicate and oxide liquids produced by the first-principles molecular dynamics method.