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Visualization of Structure-Property Relationships : Spanning the Length Scales from Nano to Macro

The advent of high performance computers (HPC) has allowed materials researchers to model large three-dimensional (3D) nano-structures. These 3D nano-structures and their associated macro-properties can be sufficiently complex such that researchers can benefit from immersive virtual environments (VEs) in their analysis and interpretation of HPC model results. Because immersive VEs such as a CAVE are expensive and not as convenient to use, compared to the researcher’s desktop computer, development of desktop VE-simulators has become important for day-to-day routine analysis. Recently, desktop computer graphic cards have significantly improved and consequently encouraged the use of desktop VEsimulators when analyzing these 3D structures and properties. Here we demonstrate how immersive VEs and VE desktop-simulators can be used to better understand the relationship between the nano-structure of Calcium Formate and macroscopic wave properties that propagate through this structure as a continuum. Polar covalent bond orientations are observed to align along stiffer directions where faster longitudinal wave speeds exist. With high-speed networks, both immersive VEs and desktop VE-simulators can be combined into a share collaborative workspace, which can include multiple researchers represented as “avatars”. Shared VE applications were created using a new software application program interface (API) called DIVERSE. These collaborative VE applications were designed to enhance researchers’ interpretation and analysis of HPC results.