Publications

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Chemical engineering systems often involve a functional porous medium, such as in catalyzed reactive flows, fluid purifiers, and chromatographic separations. Ideally, the flow rates throughout the porous medium are uniform, and all portions of the medium contribute efficiently to its function. The permeability is a property of a porous medium that depends on pore geometry and relates flow rate to pressure drop. Additive manufacturing techniques raise the possibilities that permeability can be arbitrarily specified in three dimensions, and that a broader range of permeabilities can be achieved than by traditional manufacturing methods. Using numerical optimization methods, we show that designs with spatially varying permeability can achieve greater flow uniformity than designs with uniform permeability. We consider geometries involving hemispherical regions that distribute flow, as in many glass chromatography columns. By several measures, significant improvements in flow uniformity can be obtained by modifying permeability only near the inlet and outlet.

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In this work we present a novel method for improving the high-temperature performance of silicon photomultipliers (SiPMs) via focused ion beam (FIB) modification of individual microcells. The literature suggests that most of the dark count rate (DCR) in a SiPM is contributed by a small percentage (<5%) of microcells. By using a FIB to electrically deactivate this relatively small number of microcells, we believe we can greatly reduce the overall DCR of the SiPM at the expense of a small reduction in overall photodetection efficiency, thereby improving its high temperature performance. In this report we describe our methods for characterizing the SiPM to determine which individual microcells contribute the most to the DCR, preparing the SiPM for FIB, and modifying the SiPM using the FIB to deactivate the identified microcells.

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The National Solar Thermal Test Facility (NSTTF) at Sandia National Laboratories New Mexico (SNL/NM) developed this Life Cycle Management Plan (LCMP) to document its process for executing, monitoring, controlling and closing-out Phase 3 of the Gen 3 Particle Pilot Plant (G3P3). This plan serves as a resource for stakeholders who wish to be knowledgeable of project objectives and how they will be accomplished.

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Gaining a proper understanding of how Earth structure and other near-source properties affect estimates of explosion yield is important to the nonproliferation mission. The yields of explosion sources are often based on seismic moment or waveform amplitudes. Quantifying how the seismic waveforms or estimates of the source characteristics derived from those waveforms are influenced by natural or man-made structures within the near-source region, where the wavefield behaves nonlinearly, is required to understand the full range of uncertainty in those yield estimates. We simulate tamped chemical explosions using a nonlinear, shock physics code and couple the ground motions beyond the elastic radius to a linear elastic, full waveform seismic simulation algorithm through 3D media. In order to isolate the effects of simple small-scale 3D structures on the seismic wavefield and linear seismic source estimates, we embed spheres and cylinders close to the fully- tamped source location within an otherwise homogenous half-space. The 3 m diameters spheres, given their small size compared to the predominate wavelengths investigated, not surprisingly are virtually invisible with only negligible perturbations to the far-field waveforms and resultant seismic source time functions. Similarly, the 11 m diameter basalt sphere has a larger, but still relatively minor impact on the wavefield. However, the 11 m diameter air-filled sphere has the largest impact on both waveforms and the estimated seismic moment of any of the investigated cases with a reduction of ~25% compared to the tamped moment. This significant reduction is likely due in large part to the cavity collapsing from the shock instead of being solely due to diffraction effects . Although the cylinders have the same diameters as the 3 m spheres, their length of interaction with the wavefield produces noticeable changes to the seismic waveforms and estimated source terms with reductions in the peak seismic moment on the order of 10%. Both the cylinders and 11 m diameter spheres generate strong shear waves that appear to emanate from body force sources.

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Due to significant computational expense, discrete element method simulations of jammed packings of size-dispersed spheres with size ratios greater than 1:10 have remained elusive, limiting the correspondence between simulations and real-world granular materials with large size dispersity. Invoking a recently developed neighbor binning algorithm, we generate mechanically stable jammed packings of frictionless spheres with power-law size distributions containing up to nearly 4 000 000 particles with size ratios up to 1:100. By systematically varying the width and exponent of the underlying power laws, we analyze the role of particle size distributions on the structure of jammed packings. The densest packings are obtained for size distributions that balance the relative abundance of large-large and small-small particle contacts. Although the proportion of rattler particles and mean coordination number strongly depend on the size distribution, the mean coordination of nonrattler particles attains the frictionless isostatic value of six in all cases. The size distribution of nonrattler particles that participate in the load-bearing network exhibits no dependence on the width of the total particle size distribution beyond a critical particle size for low-magnitude exponent power laws. This signifies that only particles with sizes greater than the critical particle size contribute to the mechanical stability. However, for high-magnitude exponent power laws, all particle sizes participate in the mechanical stability of the packing.

The purpose of this effort is to investigate whether large acoustic pressure waves can be transmitted inside beverage containers to enable pasteurization. Acoustic waves are known to induce large nonlinear compressive forces and shock waves in fluids, suggesting that compression waves may be capable of damaging bacteria inside beverage containers without appreciably increasingly the temperature or altering the freshness and flavor of the beverage contents. Although a combined process such as thermosonication (e.g., sonication with heating) is likely more efficient, it is instructive to compute the acoustic pressure field distribution inside the beverage container. The COMSOL simulations used two and three-dimensional models of beverage containers placed in a water bath to compute the acoustic pressure field. A limitation of these COMSOL models is that they cannot determine the bacterial lysis efficiency, rather the models provide an indirect metric of bacterial lysis based on the magnitude of the pressure field and its distribution.

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Solar Thermal Ammonia Production has the potential to synthesize ammonia in a green, renewable process that can greatly reduce the carbon footprint left by conventional Haber-Bosch reaction. Ternary nitrides in the family A₃B_xN (A=Co, Ni, Fe; B=Mo; x=2,3) have been identified as a potential candidate for NH₃ production. Experiments with Co₃Mo₃N in Ammonia Synthesis Reactor demonstrate cyclable NH₃ production from bulk nitride under pure H₂. Production rates were fairly flat in all the reduction steps with no evident dependence on the consumed solid-state nitrogen, as would be expected from catalytic Mars-van Krevelen mechanism. Material can be re-nitridized under pure N₂. Bulk nitrogen per reduction step average between 25 – 40% of the total solid-state nitrogen. Selectivity to NH₃ stabilized at 55 – 60% per cycle. Production rates (NH₃ and N₂) become apparent above 600 °C at P(H₂) = 0.5 – 2 bar. Optimal point of operation to keep selectivity high without compromising NH₃ rates currently estimated at 650 °C and 1.5 - 2 bar. The next steps are to optimize production rates, examine effect of N₂ addition in NH₃ synthesis reaction, and test additional ternary nitrides.

The paper presents a collection of results on continuous dependence for solutions to nonlocal problems under perturbations of data and system parameters. The integral operators appearing in the systems capture interactions via heterogeneous kernels that exhibit different types of weak singularities, space dependence, even regions of zero-interaction. The stability results showcase explicit bounds involving the measure of the domain and of the interaction collar size, nonlocal Poincaré constant, and other parameters. In the nonlinear setting, the bounds quantify in different Lp norms the sensitivity of solutions under different nonlinearity profiles. The results are validated by numerical simulations showcasing discontinuous solutions, varying horizons of interactions, and symmetric and heterogeneous kernels.

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Tritium has a unique physical and chemical behavior which causes it to be highly mobile in the environment. As it behaves similarly to hydrogen in the environment, it may also be readily incorporated into the water cycle and other biological processes. These factors and other environmental transformations may also cause the oxidation of an elemental tritium release, resulting in a multiple order of magnitude increase in dose coefficient and radiotoxicity. While source term development and understanding for advanced reactors are still underway, tritium may be a radionuclide of interest. It is thus important to understand how tritium moves through the environment and how the MACCS accident consequence code handles acute tritium releases in an accident scenario. Additionally, existing tritium models may have functionalities that could inform updates to MACCS to handle tritium. In this report tritium transport is reviewed and existing tritium models are summarized in view of potential updates to MACCS.

The parallel strong-scaling of iterative methods is often determined by the number of global reductions at each iteration. Low-synch Gram–Schmidt algorithms are applied here to the Arnoldi algorithm to reduce the number of global reductions and therefore to improve the parallel strong-scaling of iterative solvers for nonsymmetric matrices such as the GMRES and the Krylov–Schur iterative methods. In the Arnoldi context, the QR factorization is “left-looking” and processes one column at a time. Among the methods for generating an orthogonal basis for the Arnoldi algorithm, the classical Gram–Schmidt algorithm, with reorthogonalization (CGS2) requires three global reductions per iteration. A new variant of CGS2 that requires only one reduction per iteration is presented and applied to the Arnoldi algorithm. Delayed CGS2 (DCGS2) employs the minimum number of global reductions per iteration (one) for a one-column at-a-time algorithm. The main idea behind the new algorithm is to group global reductions by rearranging the order of operations. DCGS2 must be carefully integrated into an Arnoldi expansion or a GMRES solver. Numerical stability experiments assess robustness for Krylov–Schur eigenvalue computations. Performance experiments on the ORNL Summit supercomputer then establish the superiority of DCGS2 over CGS2.

Space-based and airplane-based synthetic aperture RADAR (SAR) can monitor ground height using interferometric SAR (InSAR) collections. However, fielding the airplane-based SAR is expensive and coordinating the frequency and timing of ground experiments with space-based SAR is challenging. This research explored the possibility of using a small, mobile unmanned aerial vehicle- base (UAV) SAR to see if it could provide a quick and inexpensive InSAR option for the Source Physics Experiment (SPE) Phase III project. Firstly, a local feasibility collection using a UAV-based SAR showed that InSAR products and height measurements were possible, but that in-scene fiducials were needed to assist in digital elevation model (DEM) construction. Secondly, an InSAR collection was planned and executed over the SPE Phase III site using the same platform configuration. We found that the image formation by the SAR manufacturer creates discontinuities, and that noise impacted the generation and accuracy of height maps. These processing artifacts need to be overcome to generate an accurate height map.