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At least 559 records · Page 31

Solvent minimization induces preferential orientation and crystal clustering in serial micro-crystallography on micro-meshes, in situ plates and on a movable crystal conveyor belt

X-ray diffraction data were obtained at the National Synchrotron Light Source from insulin and lysozyme crystals that were densely deposited on three types of surfaces suitable for serial micro-crystallography: MiTeGen MicroMeshes™, Greiner Bio-One Ltd in situ micro-plates, and a moving kapton crystal conveyor belt that is used to deliver crystals directly into the X-ray beam. 6° wedges of data were taken from ~100 crystals mounted on each material, and these individual data sets were merged to form nine complete data sets (six from insulin crystals and three from lysozyme crystals). Insulin crystals have a parallelepiped habit with an extended flat face that preferentially aligned with the mounting surfaces, impacting the data collection strategy and the design of the serial crystallography apparatus. Lysozyme crystals had a cuboidal habit and showed no preferential orientation. Preferential orientation occluded regions of reciprocal space when the X-ray beam was incident normal to the data-collection medium surface, requiring a second pass of data collection with the apparatus inclined away from the orthogonal. In addition, crystals measuring less than 20 µm were observed to clump together into clusters of crystals. Clustering required that the X-ray beam be adjusted to match the crystal size to prevent overlapping diffraction patterns. No additional problems were encountered with the serial crystallography strategy of combining small randomly oriented wedges of data from a large number of specimens. Lastly, high-quality data able to support a realistic molecular replacement solution were readily obtained from both crystal types using all three serial crystallography strategies.

36 MATERIALS SCIENCE↗

Model Data Archive for Manuscript Titled "Evaluation of a Coupled Surface–Subsurface Hydrologic Model Using Dense Water‑Level Sensors in a Mixed Urban–Rural Watershed"

This archive provides scripts, input files, and datasets used for the implementation and evaluation of a fully coupled surface–subsurface hydrologic model in the Neches River Basin, southeast Texas. The study uses the Advanced Terrestrial Simulator (ATS) to simulate coupled surface–subsurface hydrologic processes over a mixed urban–rural watershed and evaluates model performance using a dense network of 136 in situ water-level sensors, nine U.S. Geological Survey (USGS) stream gauges, and SSEBop-derived evapotranspiration estimates during the period October 2014–June 2024. The workflow is implemented primarily in Python 3 using the Watershed Workflow package. The Jupyter notebooks can be executed using open-source software such as Anaconda JupyterLab or Visual Studio Code. Other data files include TXT, CSV, XML, SHP, TIF, NetCDF, HDF5, and ExodusII files, which can be processed using the provided Python scripts. ATS input files are provided in XML format and can be edited using any commonly used text editor. This archive contains: *Scripts and input files used to generate the ATS model setup, including watershed discretization, mesh generation, parameter mapping, and model configuration. *Jupyter notebooks used for preprocessing observational data, evaluating streamflow, water levels, and evapotranspiration, computing performance metrics, and generating the figures presented in the manuscript. *ATS simulation outputs and processed observational datasets, including OneRain and DD6 water-level sensors, USGS streamflow observations, GIS data, and supporting spatial datasets used throughout the study.

Dense water-level sensor network↗

Three dimensional unstructured multigrid for the Euler equations

The three-dimensional Euler equations are solved on unstructured tetrahedral meshes using a multigrid strategy. The driving algorithm consists of an explicit vertex-based finite-element scheme, which employs an edge-based data-structure to assemble the residuals. The multigrid approach employs a sequence of independently generated coarse and fine meshes to accelerate the convergence to steady-state of the fine grid solution. Variables, residuals and corrections are passed back and forth between the various grids of the sequence using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using an efficient graph traversal algorithm. The preprocessing operation is shown to require a negligible fraction of the CPU time required by the overall solution procedure, while gains in overall solution efficiencies greater than an order of magnitude are demonstrated on meshes containing up to 350,000 vertices. Solutions using globally regenerated fine meshes as well as adaptively refined meshes are given.

Mavriplis, D. J.↗

Data-model files associated with the manuscript "Modeling the Effects of Wetland Restoration on Coastal Hydrology: A Case Study of Elkhorn Slough Watershed, California"

This package contains the data, simulation setups, notebooks and figures used in “Modeling the Effects of Wetland Restoration on Coastal Hydrology: A Case Study of Elkhorn Slough Watershed, California” (Xu et al., 2025). In this study, we selected Elkhorn Slough, a tidal estuary, in California, to investigate the impact of wetland restoration and sea level rise on coastal hydrology using the process-based coastal hydrologic model, Advanced Terrestrial Simulator (ATS), informed by site-specific data. We designed a novel modeling workflow for incorporating wetland restoration features into land cover and soil properties for the model parameterization. The validation results demonstrate a strong agreement between modeled and observed data. We studied the characteristics of coastal watershed hydrology, then focused on the surface water dynamics at two wetland sites within Elkhorn Slough, a reference site and a restored site. Our simulation results indicate that the restored site successfully maintains surface elevation, resulting in reduced surface inundation. We also examined the impact of wetland restoration under expected sea level rise over the next few decades. The low-lying Yampah Marsh, the reference site, is likely to be inundated due to future sea level rise when highest tides arrive; while a higher percentage of Hester Marsh, the restored site, would retain marsh vegetation in coming decades, regardless of tidal conditions. Our study provides important information for examining the outcome of restoration practices that include surface elevation in tidal wetlands under climate changes.Several files can be found from this data package.1. README.md: This file describes the title, journal, co-authors, abstract, repository structure and model version.2. Simulation_Setups.zip: The file contains the model configuration files (XML format) for ATS. 3. Notebooks.zip: The file contains the Jupyter notebooks for generating the pre- and post-restoration meshes and the meshes of future scenarios. 4. Figures.zip: The file contains the figures used in the manuscript.5. Data.zip: The file contains the data used to drive the model simulations, including watershed and wetlands boundaries, mesh files and references to additional datasets (e.g., meteorological forcing, tidal dataset, DEMs, land cover, soil properties). Also, it contains water level observations at the restored wetland.

54 ENVIRONMENTAL SCIENCES↗

A Parallel Cartesian Approach for External Aerodynamics of Vehicles with Complex Geometry

This workshop paper presents the current status in the development of a new approach for the solution of the Euler equations on Cartesian meshes with embedded boundaries in three dimensions on distributed and shared memory architectures. The approach uses adaptively refined Cartesian hexahedra to fill the computational domain. Where these cells intersect the geometry, they are cut by the boundary into arbitrarily shaped polyhedra which receive special treatment by the solver. The presentation documents a newly developed multilevel upwind solver based on a flexible domain-decomposition strategy. One novel aspect of the work is its use of space-filling curves (SFC) for memory efficient on-the-fly parallelization, dynamic re-partitioning and automatic coarse mesh generation. Within each subdomain the approach employs a variety reordering techniques so that relevant data are on the same page in memory permitting high-performance on cache-based processors. Details of the on-the-fly SFC based partitioning are presented as are construction rules for the automatic coarse mesh generation. After describing the approach, the paper uses model problems and 3- D configurations to both verify and validate the solver. The model problems demonstrate that second-order accuracy is maintained despite the presence of the irregular cut-cells in the mesh. In addition, it examines both parallel efficiency and convergence behavior. These investigations demonstrate a parallel speed-up in excess of 28 on 32 processors of an SGI Origin 2000 system and confirm that mesh partitioning has no effect on convergence behavior.

Aftosmis, M. J.↗

Solving kinetic equations with adaptive mesh in phase space for rarefied gas dynamics and plasma physics (Invited)

The paper describes an Adaptive Mesh in Phase Space (AMPS) technique for solving kinetic equations with deterministic mesh-based methods. The AMPS technique allows automatic generation of adaptive Cartesian mesh in both physical and velocity spaces using a Tree-of-Trees data structure. We illustrate advantages of AMPS for simulations of rarefied gas dynamics and electron kinetics on low temperature plasmas. In particular, we consider formation of the velocity distribution functions in hypersonic flows, particle kinetics near oscillating boundaries, and electron kinetics in a radio-frequency sheath. AMPS provide substantial savings in computational cost and increased efficiency of the mesh-based kinetic solvers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Efficient computation of inviscid flow fields around complex configurations using a multiblock multigrid method

The applicability of a multigrid technique to block-structured, body-fitted meshes is examined focusing on three different strategies. In the first strategy data are exchanged between blocks in each stage of a five-stage Runge-Kutta time-stepping scheme which keeps a possible time lag between blocks to a minimum, but requires a large amount of I/O operations and storage. The second strategy is based on performing a complete Runge-Kutta cycle within a block before switching to the next. In the third strategy both a complete Runge-Kutta cycle and the residual evaluation for the restriction operator are done within a block, allowing a minimum of I/O and storage. The inviscid flow around a wing-body/engine-pylon configuration was computed on a mesh consisting of 11 computational blocks. It was found that both the first and the second strategies delivered converged results, but the third failed due to larger time lag between blocks.

Rossow, C.-C.↗

Visualization and 3D Mesh Generation for ASSEMBLERS Range of Motion

In an effort to create a base and foundation for ASSEMBLERS with an informed layout, data representing the range of motion of varying heights of Stewart platforms were analyzed. 3D shapes were generated first to be approximately representative of these data in the form of rotationally symmetric shells, making use of 2D alpha shapes to create a border that did not account for asymmetry inherent in the true range of motion. Further work was performed to generate mesh files more fully representative of reach, creating 3D alpha shapes based directly on point clouds generated from uniformly random platform positions. These shapes were initially not representative of the entire range of motion of a platform stack due to the low likelihood of the most extreme positions being added to a given point cloud but were more representative of the asymmetry inherent in the possible positions of a Stewart platform as they no longer relied on a single 2D contour. The same algorithm for generating 3D alpha shapes was then applied to point clouds designed to represent extreme positions, generating larger smooth shells with six clear planes of symmetry. All shells were converted to STLs to aid in further modeling of range of motion for base layouts and in visualizing reachable area for varying stack heights, successfully creating closed shells representative of typical and extreme positions for platform stacks of varying heights.

Jonah DeGuire Vanke↗

hfem3d_parfrac

A toolkit of FORTRAN90 and PYTHON routines to automate calculation of electrostatic response of fracture networks in geomaterials, specifically designed for distributed memory compute clusters. Software integrates pre-processing of Cubit-generated meshes with calculations from HFEM3D and post-processing for aggregate data analysis.SAND2019-11083 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Beskardes, Gungor↗

Complex Fault Geometry of the 2020 M ww 6.5 Monte Cristo Range, Nevada, Earthquake Sequence

On 15 May 2020 an M ww 6.5 earthquake occurred beneath the Monte Cristo Range in the Mina Deflection region of western Nevada. Rapid deployment of eight temporary seismic stations enabled detailed analysis of its productive and slowly decaying aftershock sequence (p=0.8), which included ~18,000 autodetected events in 3.5 months. Double-difference, waveform-based relative relocation of 16,714 earthquakes reveals a complex network of faults, many of which cross the inferred 35-km-long east–northeast-striking, left-lateral mainshock rupture. Seismicity aligns with left-lateral, right-lateral, and normal mechanism moment tensors of 128 of the largest earthquakes. The mainshock occurred near the middle of the aftershock zone at the intersection of two distinct zones of seismicity. In the western section, numerous subparallel, shallow, north-northeast-striking faults form a broad flower-structure-like fault mesh that coalesces at depth into a near-vertical, left-lateral fault. We infer the near-vertical fault to be a region of significant slip in the mainshock and an eastward extension of the left-lateral Candelaria fault. Near the mainshock hypocenter, seismicity occurs on a northeast-striking, west-dipping structure that extends north from the eastern Columbus Salt Marsh normal fault. Together, these two intersecting structures bound the Columbus Salt Marsh tectonic basin. East of this intersection and the mainshock hypocenter, seismicity occurs in a narrow, near-vertical, east-northeast-striking fault zone through to its eastern terminus. At the eastern end, the aftershock zone broadens and extends northwest toward the southern extension of the northwest-striking, right-lateral Petrified Springs fault system. The eastern section hosts significantly fewer aftershocks than the western section, but has more moment release. We infer that shallow aftershocks throughout the system highlight fault-fracture meshes that connect mapped fault systems at depth. Here, comparing earthquake data with surface ruptures and a simple geodetic fault model sheds light on the complexity of this recent M 6.5 Walker Lane earthquake.

58 GEOSCIENCES↗

SNL ATDM Data and Visualization: IOSS and FAODEL

The SNL ATDM Data and Visualization project is developing data management software to improve how applications store and exchange large datasets efficiently on Exascale platforms. The data portion of this project is composed of two related efforts: (1) production work focused on improving Sandia's IOSS library for mesh datasets and (2) research work focused on developing new communication software named FAODEL that enables applications in a workflow to exchange data more efficiently.

97 MATHEMATICS AND COMPUTING↗

Variable-beamwidth monopulse antennas

The merits of nine methods for zooming microwave amplitude-sensing monopulse antenna patterns are discussed. Of these, six are directly related to the TDRSS (Tracking Data Relay Satellite System) and are compatible with a deployable-mesh pseudo-paraboloidal main reflector. The remaining three methods utilize radically different geometrical configurations that depart considerably from the TDRSS parameters existing at this time. Preservation of the monopulse postulates is considered to be of prime importance for any variable-beamwidth candidate, however, it is allowed that approximate satisfaction of the postulates should be accepted for practical reasons. All of the methods discussed admit free choice of the polarization state, and the zooming function is never predicated on polarization. Exploration of the zooming techniques was carried out almost entirely by means of the Kirchhoff-Kottler vector diffraction program. The program generates electric and magnetic field intensity, associated phase, and time-average Poynting vector power flow in the intermediate near-field and far-field zones in both receive and transmit modes of operation. A few of the concepts have been verified experimentally with excellent agreement between theory and practice.

Schmidt, R. F.↗

Grid generation for time dependent problems: Criteria and methods

The problem of generating local mesh refinements when solving time dependent partial differential equations was examined. The problem of creating an appropriate grid, given a mesh function h defined over the spatial domain is discussed. A data structure which permits efficient use of the resulting grid is described. A good choice for h is an estimate of the local truncation error, and several ways to estimate it are discussed. The efficiency and implementation problems of these error estimates were compared.

Berger, M.↗

Heat Transfer Characteristics of Regenerator Matrix (Case of Packed Wire Gauzes)

The average heat transfer coefficient in the matrix of laminated wire screens (10 to 250 mesh) for a Stirling engine heat exchanger was studied experimentally. The data are correlated by N sub ud = 0.42 R sub ed 0.56 (3 or = R sub ed or = 400), and R sub ed are the Nusselt and Reynolds nubmers based on the wire diameter. The pressure drop decreased and the heat transfer increased as the wire diameter was decreased.

Hamaguchi, K.↗

Comparison of Transmission Error Predictions with Noise Measurements for Several Spur and Helical Gears

Measured sound power data from eight different spur, single and double helical gear designs are compared with predictions of transmission error by the Load Distribution Program. The sound power data was taken from the recent Army-funded Advanced Rotorcraft Transmission project. Tests were conducted in the NASA gear noise rig. Results of both test data and transmission error predictions are made for each harmonic of mesh frequency at several operating conditions. In general, the transmission error predictions compare favorably with the measured noise levels.

Houser, Donald R.↗

Multidimensional Unstructured-Grid Liquid Rocket Engine Nozzle Performance and Heat Transfer Analysis

The objective of this study is to conduct a unified computational analysis for computing design parameters such as axial thrust, convective and radiative wall heat fluxes for regeneratively cooled liquid rocket engine nozzles, so as to develop a computational strategy for computing those parameters through parametric investigations. The computational methodology is based on a multidimensional, finite-volume, turbulent, chemically reacting, radiating, unstructured-grid, and pressure-based formulation, with grid refinement capabilities. Systematic parametric studies on effects of wall boundary conditions, combustion chemistry, radiation coupling, computational cell shape, and grid refinement were performed and assessed. Under the computational framework of this study, it is found that the computed axial thrust performance, flow features, and wall heat fluxes compared well with those of available data and calculations, using a strategy of structured-grid dominated mesh, finite-rate chemistry, and cooled wall boundary condition.

Wang, Ten-See↗

LES Simulation of Cooling Airflow of High-Pressure Turbine Using the Source Term Approach

In this study, the Open National Combustion code (OpenNCC) is applied to simulate the airflow inside the high-pressure turbine (HPT) of the energy efficient engine (EEE). The main objective of this study is to validate the proposed methodology of a three-dimensional unsteady calculation (LES) of the HPT with a moving mesh capability to capture a relative motion at the stator and rotor interface. In our previous study, the adiabatic wall assumption was made at all the solid surfaces of HPT (i.e., the cooling airflows were not included.) To relax this assumption, we implement the surface source team approach, in which we impose the source term at a specific area of a cooling airflow exit at the solid surfaces by specifying an injection angle, temperature, turbulent intensity, and mass flowrate of each cooling airflow. The beneficial feature of this approach is that it does not require a mesh for each hole. For the validation of the model, the data for EEE model is obtained from the General Electric (GE) test campaign, and the full scale warm-air rig test condition representing a test point close to the integrated core/low spool design condition is considered.

CFD Hot-streaks↗

Fukushima Containment Dose Assessment

Dose calculations for a BWR Mark I containment are conducted to complement source term research on the meltdowns at Fukushima Daiichi. These efforts are a primary component of Phase II of the OECD/NEA's Benchmark Study on the Accident at Fukushima Daiichi Nuclear Power Station (BSAF). Phase II of BSAF aims to evaluate radionuclide source terms to the containment and to the environment, radionuclide transport behavior, and dose rates inside and near the plant. The radionuclide-focused goals of Phase II make use of thermal-hydraulic and severe accident insights from Phase I of BSAF, which concentrated on severe accident thermal-hydraulics, core degradation and fuel relocation, reactor pressure vessel (RPV) lower head failure, and containment response. The details and assumptions involved in the severe accident progression have first-order impacts on radionuclide transport and consequent dose rates. An MCNP6 model is created to support the BSAF Phase II investigations. The MCNP6 input represents a boiling water reactor (BWR) Mark I containment and pertinent surrounding structures such the reactor building. This paper examines photon dose rates inside and adjacent to the containment. The spatial distribution and energy spectrum of the source, as well as the overall source magnitude, are informed by MELCOR radionuclide transport calculations in conjunction with ORIGEN-S decay calculations. Initial mesh and ring tally calculations are discussed in relation to plant data. Despite the simplified geometry model and uncertainties of the severe accident source, the preliminary calculations yield impressive agreement with the measured data. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗