Interactive multiscale tensor reconstruction for multiresolution volume visualization.

Large scale and structurally complex volume datasets from high-resolution 3D imaging devices or computational simulations pose a number of technical challenges for interactive visual analysis. In this paper, we present the first integration of a multiscale volume representation based on tensor approximation within a GPU-accelerated out-of-core multiresolution rendering framework. Specific contributions include (a) a hierarchical brick-tensor decomposition approach for pre-processing large volume data, (b) a GPU accelerated tensor reconstruction implementation exploiting CUDA capabilities, and (c) an effective tensor-specific quantization strategy for reducing data transfer bandwidth and out-of-core memory footprint. Our multiscale representation allows for the extraction, analysis and display of structural features at variable spatial scales, while adaptive level-of-detail rendering methods make it possible to interactively explore large datasets within a constrained memory footprint. The quality and performance of our prototype system is evaluated on large structurally complex datasets, including gigabyte-sized micro-tomographic volumes.

Comparison of thermodynamic properties of coarse-grained and atomic-level simulation models.

Thermodynamic data are often used to calibrate or test amomic-level (AL) force fields for molecular dynamics (MD) simulations. In contrast, the majority of coarse-grained (CG) force fields do not rely extensively on thermodynamic quantities. Recently, a CG force field for lipids, hydrocarbons, ions, and water, in which approximately four non-hydrogen atoms are mapped onto one interaction site, has been proposed and applied to study various aspects of lipid systems. To date, no extensive investigation of its capability to describe salvation thermodynamics has been undertaken. In the present study, a detailed picture of vaporization, solvation, and phase-partitioning thermodynamics for liquid hydrocarbons and water was obtained at CG and AL resolutions, in order to compare the two types or models and evaluate their ability to describe thermodynamic properties in the temperature range between 263 and 343 K. Both CG and AL models capture the experimental dependence of the thermodynamic properties on the temperature, albeit a systematically weaker dependence is found for the CG model. Moreover, deviations are found for solvation thermodynamics and for the corresponding enthalpy-entropy compensation for the CG model. Particularly water/oil repulsion seems to be overestimated. However, the results suggest that the thermodynamic properties considered should be reproducible by a CG model provided it is reparametrized on the basis of these liquid-phase properties.