Visualizing large-scale atomistic simulations in ultra-resolution immersive environments

Abstract

Molecular Dynamics is becoming a principle methodology in the study of nanoscale systems, paving the way for innovations in battery design and alternative fuel applications. With the increasing availability of computational power and advances in modeling, atomistic simulations are rapidly growing in scale and complexity. Despite the plethora of molecular visualization techniques, visualizing and exploring large-scale atomistic simulations remain difficult. Existing molecular representations are not perceptually scalable and often adopt a rigid definition of surfaces, making them inappropriate for nanostructured materials where boundaries are inherently ill-defined. In this paper, we present an application for the interactive visualization and exploration of large-scale atomistic simulations in ultra-resolution immersive environments. We employ a hybrid representation which combines solid ball-and-stick glyphs with volumetric surfaces to visually convey the uncertainty in molecular boundaries at the nanoscale. We also describe a scalable, distributed GPU ray-casting implementation capable of rendering complex atomistic simulations with millions of atoms in real-time.