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At least 1,297 records · Page 72

A projection method for particle resampling

Particle discretizations of partial differential equations are advantageous for high-dimensional kinetic models in phase-space due to their better scalability than continuum approaches with respect to dimension. Complex processes collectively referred to as particle noise hamper long time simulations with particle methods. One approach to address this problem is particle mesh adaptivity, or remapping, known as particle resampling and remeshing. Here, this work introduces a resampling method that projects particles to and from a (finite element) function space. The method is simple, using standard sparse linear algebra and finite element techniques, and it preserves all moments up to the order of a polynomial represented exactly by the continuum function space. It is distinguished from most other mesh-based methods in that new particle positions and number are decoupled from the mesh, allowing particle and continuum meshes to be adapted relatively independently. While this work is developed with structured particle and continuum phase-space grids on 1X + 1V Vlasov-Poisson models of Landau damping and two-stream instability, the method is well-suited to unstructured grids. Stable long time dynamics are demonstrated up to time T = 500. Reproducibility artifacts and data are publicly available.

Kinetic methods↗

The ATLAS Workflow Management System Evolution in the LHC Run3 and towards the High-Luminosity LHC era

The ATLAS experiment has 18+ years of experience using workload management systems to deploy and develop workflows to process and to simulate data on the distributed computing infrastructure. Simulation, processing and analysis of LHC experiment data require the coordinated work of heterogeneous computing resources. In particular, the ATLAS experiment utilizes the resources of 250 computing centers worldwide, the power of supercomputing centres, and national, academic and commercial cloud computing resources. In this contribution, we present new techniques for cost-effectively improving efficiency introduced in workflow management system software. The evolution from a mesh framework to new types of computing facilities such as cloud and HPCs is described, as well as new types of production and analysis workflows.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Using sound pulses to solve the crystal-harvesting bottleneck

Crystal harvesting has proven to be difficult to automate and remains the rate-limiting step for many structure-determination and high-throughput screening projects. This has resulted in crystals being prepared more rapidly than they can be harvested for X-ray data collection. Fourth-generation synchrotrons will support extraordinarily rapid rates of data acquisition, putting further pressure on the crystal-harvesting bottleneck. Here, a simple solution is reported in which crystals can be acoustically harvested from slightly modified MiTeGen In Situ -1 crystallization plates. This technique uses an acoustic pulse to eject each crystal out of its crystallization well, through a short air column and onto a micro-mesh (improving on previous work, which required separately grown crystals to be transferred before harvesting). Crystals can be individually harvested or can be serially combined with a chemical library such as a fragment library.

36 MATERIALS SCIENCE↗

Concentric Spherical GNN for 3D Representation Learning

Learning 3D representations that generalize well to arbitrarily oriented inputs is a challenge of practical importance in applications varying from computer vision to physics and chemistry. We propose a novel multi-resolution convolutional architecture for learning over concentric spherical feature maps, of which the single sphere representation is a special case. Our hierarchical architecture is based on alternatively learning to incorporate both intra-sphere and inter-sphere information. We show the applicability of our method for two different types of 3D inputs, mesh objects, which can be regularly sampled, and point clouds, which are irregularly distributed. We also propose an efficient mapping of point clouds to concentric spherical images, thereby bridging spherical convolutions on grids with general point clouds. We demonstrate the effectiveness of our approach in improving state-of-the-art performance on 3D classification tasks with rotated data.

97 MATHEMATICS AND COMPUTING↗

Quantitative Performance Assessment of Proxy Apps and Parents (Report for ECP Proxy App Project Milestone ADCD-504-28)

The ECP Proxy Application Project has an annual milestone to assess the state of ECP proxy applications and their role in the overall ECP ecosystem. Our FY22 March/April milestone (ADCD- 504-28) proposed to: Assess the fidelity of proxy applications compared to their respective parents in terms of kernel and I/O behavior, and predictability. Similarity techniques will be applied for quantitative comparison of proxy/parent kernel behavior. MACSio evaluation will continue and support for OpenPMD backends will be explored. The execution time predictability of proxy apps with respect to their parents will be explored through a carefully designed scaling study and code comparisons. Note that in this FY, we also have quantitative assessment milestones that are due in September and are, therefore, not included in the description above or in this report. Another report on these deliverables will be generated and submitted upon completion of these milestones. To satisfy this milestone, the following specific tasks were completed: Study the ability of MACSio to represent I/O workloads of adaptive mesh codes. Re-define the performance counter groups for contemporary Intel and IBM platforms to better match specific hardware components and to better align across platforms (make cross-platform comparison more accurate). Perform cosine similarity study based on the new performance counter groups on the Intel and IBM P9 platforms. Perform detailed analysis of performance counter data to accurately average and align the data to maintain phases across all executions and develop methods to reduce the set of collected performance counters used in cosine similarity analysis. Apply a quantitative similarity comparison between proxy and parent CPU kernels. Perform scaling studies to understand the accuracy of predictability of the parent performance using its respective proxy application. This report presents highlights of these efforts.

97 MATHEMATICS AND COMPUTING↗

RANS Simulation of Variable Density Turbulent Round Jets with Coflow using xRAGE Hydrodynamic Code and BHR Turbulence Models

This work for the fiscal year 2023 (FY23) is a continuation of previous efforts to evaluate the BHR turbulence models for their ability to accurately simulate variable density turbulent round jets with coflow. As before, RANS simulations are carried out using the xRAGE hydrodynamic code. The following are some of the previous findings. Israel showed that i) the symmetry boundary conditions for the BHR models in axisymmetric simulations were in error, ii) three grids of different resolutions did not lead to converging solutions, and iii) BHR 3.1 simulation exhibited instabilities and did not reach a steady state. Saenz and Rauenzahn derived and implemented into xRAGE the correct BHR boundary conditions at the symmetry axis. Cline conducted sensitivity studies with various parameters including the BHR models (versions 2, 3.1 and 4), gravity, material pressure, specific heat, initial turbulent kinetic energy and initial turbulent length scale, and found that the largest factor impacting on simulation results was the BHR model version, followed by the initial turbulent length scale. In addition, freeze boundary conditions at the exit and the side wall of the computational domain were used to remove anomalous flow behavior. Cline adjusted the inlet jet velocity, initial turbulent kinetic energy and initial turbulent length scale to obtain the best reasonable match with the experimental data of Charonko and Prestridge. It was found that the BHR 2 and 3.1 models performed in a similar manner, but the BHR 2 model produced much lower levels of density-specific-volume covariance and turbulent kinetic energy. The main focus for the FY23 is to study the effects of computational parameters related to the boundary conditions, mesh, domain size and timestep size. The reasoning behind this is that, unless simulation results can be shown to be reasonably independent from the aforementioned computational parameters, it would be difficult to attribute any discrepancies between simulation and experimental results to turbulence models. This important aspect has largely been overlooked in the previous years, and therefore will be studied comprehensively here. Additionally, effects of varying the initial turbulent length scale will be examined because it was previously identified as a major factor affecting the flow fields.

42 ENGINEERING↗

The computation of steady nozzle flow by a time-dependent method

The steady flow in two-dimensional and axisymmetric nozzles was computed using a time-dependent method. In this method the interior mesh points were computed using the MacCormack finite-difference scheme, while a characteristic scheme was used to calculate the boundary mesh points. No explicit artificial viscosity term was included. The fluid was assumed to be a perfect gas. This method was used to compute the flow in a 45 deg - 15 deg conical, converging-diverging nozzle, a 15 deg conical, converging nozzle, and a 10 deg conical, plug nozzle. Good agreement between the numerical solution and experimental data was found. In contrast to previous time-dependent methods, the computational times were less than one minute on a CDC 6600 computer.

Cline, M. C.↗

Transonic Navier-Stokes wing solution using a zonal approach. Part 1: Solution methodology and code validation

A fast diagonalized Beam-Warming algorithm is coupled with a zonal approach to solve the three-dimensional Euler/Navier-Stokes equations. The computer code, called Transonic Navier-Stokes (TNS), uses a total of four zones for wing configurations (or can be extended to complete aircraft configurations by adding zones). In the inner blocks near the wing surface, the thin-layer Navier-Stokes equations are solved, while in the outer two blocks the Euler equations are solved. The diagonal algorithm yields a speedup of as much as a factor of 40 over the original algorithm/zonal method code. The TNS code, in addition, has the capability to model wind tunnel walls. Transonic viscous solutions are obtained on a 150,000-point mesh for a NACA 0012 wing. A three-order-of-magnitude drop in the L2-norm of the residual requires approximately 500 iterations, which takes about 45 min of CPU time on a Cray-XMP processor. Simulations are also conducted for a different geometrical wing called WING C. All cases show good agreement with experimental data.

Flores, J.↗

Transonic Navier-Stokes wing solution using a zonal approach. Part 1: Solution methodology and code validation

A fast diagonalized Beam-Warming algorithm is coupled with a zonal approach to solve the three dimensional Euler/Navier-Stokes equations. The computer code, called Transonic Navier-Stokes (TNS), uses a total of four zones for wing configurations (or can be extended to complete aircraft configurations by adding zones). In the inner blocks near the wing surface, the thin-layer Navier-Stokes equations are solved, while in the outer two blocks the Euler equations are solved. The diagonal algorithm yields a speedup of as much as a factor of 40 over the original algorithm/zonal method code. The TNS code, in addition, has the capability to model wind tunnel walls. Transonic viscous solutions are obtained on a 150,000-point mesh for a NACA 0012 wing. A three-order-of-magnitude drop in the L2-norm of the residual requires approximately 500 iterations, which takes about 45 min of CPU time on a Cray-XMP processor. Simulations are also conducted for a different geometrical wing called WING C. All cases show good agreement with experimental data.

Flores, J.↗

Wing flutter boundary prediction using an unsteady Euler aerodynamic method

Modifications to an existing three-dimensional, implicit, upwind Euler/Navier-Stokes code (CFL3D Version 2.1) for the aeroelastic analysis of wings are described. These modifications, which were previously added to CFL3D Version 1.0, include the incorporation of a deforming mesh algorithm and the addition of the structural equations of motion for their simultaneous time-integration with the government flow equations. The paper gives a brief description of these modifications and presents unsteady calculations which check the modifications to the code. Euler flutter results for an isolated 45 degree swept-back wing are compared with experimental data for seven freestream Mach numbers which define the flutter boundary over a range of Mach number from 0.499 to 1.14. These comparisons show good agreement in flutter characteristics for freestream Mach numbers below unity. For freestream Mach numbers above unity, the computed aeroelastic results predict a premature rise in the flutter boundary as compared with the experimental boundary. Steady and unsteady contours of surface Mach number and pressure are included to illustrate the basic flow characteristics of the time-marching flutter calculations and to aid in identifying possible causes for the premature rise in the computational flutter boundary.

Lee-Rausch, Elizabeth M.↗

Wing flutter boundary prediction using unsteady Euler aerodynamic method

Modifications to an existing 3D implicit upwind Euler/Navier-Stokes code for the aeroelastic analysis of wings are described. These modifications include the incorporation of a deforming mesh algorithm and the addition of the structural equations of motion for their simultaneous time-integration with the governing flow equations. The paper gives a brief description of these modifications and presents unsteady calculations which check the modifications to the code. Euler flutter results for an isolated 45 deg swept-back wing are compared with experimental data for seven freestream Mach numbers which define the flutter boundary over a range of Mach number from 0.499 to 1.14. These comparisons show good agreement in flutter characteristics for freestream Mach numbers below unity. For freestream Mach numbers above unity, the computed aeroelastic results predict a premature rise in the flutter boundary as compared with the experimental boundary. Steady and unsteady contours of surface Mach number and pressure are included to illustrate the basic flow characteristics of the time-marching flutter calculations and to aid in identifying possible causes for the premature rise in the computational flutter boundary.

Lee-Rausch, Elizabeth M.↗

Remote Sensing-Driven Hydrodynamic Modeling in Data-Scarce Regions: Integrating ICESat-2, Sentinel-2, SWOT and Re-analysis Models for Coastal Monitoring

Hydrodynamic models in coastal and estuarine systems are typically constrained by sparse bathymetry, boundary, and validation data, especially in regions where field campaigns are costly or impractical. Here we develop and test a fully satellite-driven framework for hydrodynamic modeling in South Africa’s Langebaan Lagoon without using any local in situ measurements. Bathymetry is derived by training multispectral Sentinel-2 reflectance against ICESat-2 ATL24 photon-derived depths using an XGBoost model optimized with Bayesian search. The final satellite-derived bathymetry reproduces independent ATL24 points with RMSE = 0.45 m and R 2 = 0.97. This bathymetry was used in a depth-averaged Delft3D Flexible Mesh model driven at the open boundary by TPXO tidal harmonics and by ERA5 winds. We validate modeled water surface elevation against 16 SWOT low-rate (250 m, unsmoothed) passes in 2023. SWOT–model comparisons yield an overall RMSE of 0.11 m and R 2 = 0.61, with typical point differences <0.10 m (∼7% of the 1.5 m tidal range), and showed consistent spatial gradients in water level from the offshore boundary, through Saldanha Bay, and into the lagoon. At the offshore boundary, TPXO and SWOT sea surface heights agree closely (R 2 = 0.86). A simple phase adjustment of ∼26,min between TPXO and SWOT lowers the RMSE from 0.18,m to 0.11,m, showing that phase offset accounts for some of the discrepancy, with additional errors likely linked to non-tidal signals. Our results demonstrate that combining passive optical, photon-counting LiDAR, radar interferometry, and global tidal/atmospheric models enables robust, transferrable hydrodynamic modeling in data-scarce coastal systems, offering a cost-effective pathway for monitoring.

ICESat-2↗

Enhancements to BISON U-Zr Metallic Fuel X447 Example Problem

As development of a metallic fuel modeling capability in BISON has progressed, the need for an example problem used as a comparison basis was observed. Collaborative work between researchers at Los Alamos National Laboratory (LANL) and Idaho National Laboratory (INL) then proceeded to determine a viable rod to use as the basis and create a BISON input deck utilizing as many metallic fuel models as feasible. The basis chosen was what would be considered a generic rod from subassembly X447, an assembly irradiated in EBR-II towards the end of its operating life, heavily based on reported data for fuel pin DP11. Thus, the approach was adopted to use flow characteristics from subassembly X447 as a basis for the convective heat transfer solution, power history and axial power profiles that are representative of rod DP11 from subassembly X447. The rod simulated is a U-10Zr wt% (U-22.5Zr at%) composition. A 2D-RZ mesh would be used to capture axial thermal hydraulic effects, axial swelling and stress-strain calculations over the full length of the rod. After initial work was invested, a refinement of the various models and input parameters was conducted to ensure consistency between operator-declared conditions, model input requirements and those represented in the example problem. This report serves as a synopsis of the enhancements and refinements to the example problem conducted throughout the 2016 fiscal year.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Stress Birth and Death: Disruptive Computational Mechanics and Novel Diagnostics for Fluid-to-Solid Transitions

Many materials of interest to Sandia transition from fluid to solid or have regions of both phases coexisting simultaneously. Currently there are, unfortunately, no material models that can accurately predict this material response. This is relevant to applications that "birth stress" related to geoscience, nuclear safety, manufacturing, energy production and bioscience. Accurately capturing solidification and residual stress enables fully predictive simulations of the evolving front shape or final product. Accurately resolving flow of proppants or blood could reduce environmental impact or lead to better treatments for heart attacks, thrombosis, or aneurism. We will address a science question in this proposal: When does residual stress develop during the critical transition from liquid to solid and how does it affect material deformation? Our hypothesis is that these early phases of stress development are critical to predictive simulation of material performance, net shape, and aging. In this project, we use advanced constitutive models with yield stress to represent both fluid and solid behavior simultaneously. The report provides an abbreviated description of the results from our LDRD "Stress Birth and Death: Disruptive Computational Mechanics and Novel Diagnostics for Fluid-to-Solid Transitions," since we have written four papers that document the work in detail and which we reference. We give highlights of the work and describe the gravitationally driven flow visualization experiment on a model yield stress fluid, Carbopol, at various concentrations and flow rates. We were able to collapse the data on a single master curve by showing it was self-similar. We also describe the Carbopol rheology and the constitutive equations of interest including the Bingham-Carreau-Yasuda model, the Saramito model, and the HB-Saramito model including parameter estimation for the shear and oscillatory rheology. We present several computational models including the 3D moving mesh simulations of both the Saramito models and Bingham-Carreau-Yasuda (BCY) model. We also show results from the BCY model using a 3D level set method and two different ways of handling reduced order Hele-Shaw modeling for generalized Newtonian fluids. We present some first ever two-dimensional results for the modified Jeffries Kamani-Donley-Rogers constitutive equation developed during this project. We include some recent results with a successful Saramito-level set coupling that allows us to tackle problems with complex geometries like mold filling in a thin gap with an obstacle, without the need for remeshing or remapping. We report on some experiments for curing systems where fluorescent particles are used to track material flow. These experiments were carried out in an oven on Sylgard 184 as a model polymerizing system. We conclude the report with a summary of accomplishments and some thoughts on follow-on work.

36 MATERIALS SCIENCE↗

Magnetic-field measurements for the Lewis Research Center cyclotron

The magnetic field of the Lewis Center cyclotron was mapped by using a Hall-effect magnetic-field transducer. Main-field Fourier coefficients were determined on a polar mesh of 40 radii for each of seven levels of main-field coil current. Incremental fields for eight sets of trim coils and two sets of harmonic coils were also determined at four of these main-field levels. A stored-program, digital computer was used to perform the measurements. The process was entirely automatic; all data-taking and data-reduction activities were specified by the computer programs. A new method for temperature compensation of a Hall element was used. This method required no temperature control of the element. Measurements of the Hall voltage and Hall-element resistance were sufficient to correct for temperature effects.

Fessler, T. E.↗

Large eddy simulation of homogeneous isotropic turbulence

This paper presents results from a comprehensive investigation of large-eddy simulations of homogeneous isotropic turbulence. Calculations have been made using grid meshes, a number of flowfield filters, and two simple subgrid scale turbulence models. Particular attention has been paid to the degree of isotropy and the ability of the approach to predict higher-order statistical quantities (skewness and flatness). Directions for needed improvement in the simulation approach are indicated, and a plea is made to experimenters to process their data in a way which will facilitate comparison with large eddy simulations.

Ferziger, J. H.↗

Free-edge delamination: Laminate width and loading conditions effects

The width and loading conditions effects on free-edge stress fields in composite laminates are investigated using a three-dimensional finite element analysis. This analysis includes a special free-edge region refinement or superelement with progrssive substructuring (mesh refinement) and finite thickness interply layers. The different loading conditions include in-plane and out-of-plane bending, combined axial tension and in-plane shear, twisting, uniform temperature and uniform moisture. Results obtained indicate that: axial tension causes the smallest magnitude of interlaminar free edge stress compared to other loading conditions; free-edge delamination data obtained from laboratory specimens cannot be scaled to structural components; and composite structural components are not likely to delaminate.

Murthy, P. L. N.↗

Free-edge delamination - Laminate width and loading conditions effects

The width and loading conditions effects on free-edge stress fields in composite laminates are investigated using a three-dimensional finite element analysis. This analysis includes a special free-edge region refinement or superelement with progressive substructuring (mesh refinement) and finite thickness interply layers. The different loading conditions include in-plane and out-of-plane bending, combined axial tension and in-plane shear, twisting, uniform temperature and uniform moisture. Results obtained indicate that: axial tension causes the smallest magnitude of interlaminar free edge stress compared to other loading conditions; free-edge delamination data obtained from laboratory specimens cannot be scaled to structural components; and composite structural components are not likely to delaminate.

Murthy, Pappu L. N.↗