X-ray scattering is a valuable tool for measuring the structural properties of materialsused in the design and fabrication of energy-relevant nanodevices (e.g., photovoltaic, energy storage, battery, fuel, and carbon capture andsequestration devices) that are key to the reduction of carbon emissions. Although today's ultra-fast X-ray scattering detectors can provide tremendousinformation on the structural properties of materials, a primary challenge remains in the analyses of the resulting data. We are developing novelhigh-performance computing algorithms, codes, and software tools for the analyses of X-ray scattering data. In this paper we describe two such HPCalgorithm advances. Firstly, we have implemented a flexible and highly efficient Grazing Incidence Small Angle Scattering (GISAXS) simulation code based on theDistorted Wave Born Approximation (DWBA) theory with C++/CUDA/MPI on a cluster of GPUs. Our code can compute the scattered light intensity from any givensample in all directions of space; thus allowing full construction of the GISAXS pattern. Preliminary tests on a single GPU show speedups over 125x compared tothe sequential code, and almost linear speedup when executing across a GPU cluster with 42 nodes, resulting in an additional 40x speedup compared to usingone GPU node. Secondly, for the structural fitting problems in inverse modeling, we have implemented a …

Au-YSZ, Au-TiO{sub 2} and Au-CeO{sub 2} nanocomposite films have been investigated as a potential sensing element for high-temperature plasmonic sensing of H{sub 2}, CO, and NO{sub 2} in an oxygen containing environment. The Au-YSZ and Au-TiO{sub 2} films were deposited using PVD methods, while the CeO{sub 2} thin film was deposited by molecular beam epitaxy (MBE) and Au was implanted into the as-grown film at an elevated temperature followed by high temperature annealing to form well-defined Au nanoclusters. Each of the films were characterized by x-ray diffraction (XRD) and Rutherford backscattering spectrometry (RBS). For the gas sensing experiments, separate exposures to varying concentrations of H{sub 2}, CO, and NO{sub 2} were performed at a temperature of 500°C in oxygen backgrounds of 5.0, 10, and ~21% O{sub 2}. Changes in the localized surface plasmon resonance (LSPR) absorption peak were monitored during gas exposures and are believed to be the result of oxidation-reduction processes that fill or create oxygen vacancies in the respective metal oxides. This process affects the LSPR peak position either by charge exchange with the Au nanoparticles or by changes in the dielectric constant surrounding the particles. Hyperspectral multivariate analysis was used to gauge the inherent selectivity of the …