Space–time multiresolution atomistic visualization of MgO and MgSiO3 liquid data
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First-principles molecular dynamics simulations of complex material systems such as geophysically relevant oxide and silicate liquids produce massive amounts of time-varying three-dimensional data for the atomic configurations. Given the high accuracy of these data, it is desirable to extract as much information hidden in the data as possible. In this paper, we elaborate on our recently proposed scheme to support interactive visualization at space–time multiresolution of the atomistic simulation data. Instead of just focusing on direct rendering of the given data, additional data (containing more quantitative and qualitative information) that usually have to be extracted by some other means are extracted and rendered on the fly. This allows us to gain better insight into the global as well as local spatio-temporal behavior of the data in the context of bonding, radial distribution, atomic coordination, clustering, structural stability and distortion, and diffusion. We illustrate such visualization for the simulation data on the liquid phases of MgO and MgSiO3—the two most abundant components of Earth’s mantle. Our analysis shows that the structure and dynamics of both liquids change substantially with compression, with no discernible effects of temperature in most cases.
KeywordsScientific visualization First principles molecular dynamics Mantle minerals Silicate liquids Space–time dataset Cluster analysis
This work is supported by the NSF Career (EAR 0347204) including EAR 0409074, ATM 0426601 and EAR-0409121.
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