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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Total metals, carbon, nitrogen & anion concentration data; Slate River & East River floodplains, Crested Butte, CO; May 2022-October 2022

This data package includes processed and undiluted measurements for metal, total carbon, total nitrogen, and anion concentrations from pore water (groundwater) and surface water samples from the Slate River and East River floodplains of Crested Butte, CO, focus field sites for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? Samples were collected between May and October of 2022. These measurements were all recorded at the Arizona Laboratory for Emerging Contaminants (ALEC) at the University of Arizona located in Tucson, AZ. Groundwater samples were extracted from a network of installed rhizon (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the river floodplain. All water samples were shaded from sun exposure during extraction from the subsurface and preserved at 4C until measured at ALEC.Analysis by ICP-MS (metals):Measurements for total metals were made on the Agilent 7700x ICP-MS (for total metals) – Agilent Technologies, Santa Clara, CA. The analytical QA/QC protocol was adapted from US EPA Method 200.8 for analysis by ICP-MS. Calibration standards were prepared from multi-element stock solutions (SPEX Certiprep, Metuchen, NJ). Calibration curves include at least 7 points with correlation coefficients > 0.995. The QC protocol includes a continuing calibration blank (CCB), a continuing calibration verification (CCV) solution and at least one quality control sample (QCS) to be analyzed just after calibration and again after every 12 samples and at the completion of the run. The QCS solutions are from an independent source, such as NIST SRM 1643e - Trace elements in water, or QCS solutions from High Purity Standards (Charleston, SC). Acceptable QC responses must be between 90 and 110% of the certified value. Lastly, a suitable internal standard (usually Rh, In, Ga or Ge) is added using on-line addition into the sample line and mixing tee.Analysis by Shimadzu TOC-L (TOC/TN):The TOC-L system is a combustion technique where liquid samples are injected and combusted into CO2 for carbon detection by non-dispersive infrared (NDIR) and NO for detection by chemiluminescence. A calibration curve using five standard solutions between 0.1 and 7 ppm for carbon and 0.05 and 3.5 ppm for nitrogen is made for each type of measurement with a linearity >0.99. All samples, standards, and QC’s are prepared in 24mL scintillation vials that have been baked for 4hrs at 475 Cº and made using RO water (18.2mΩ). QC’s include a calibration blank check (CCB), continuing calibration check (CCC), and a certified reference material check (CRM). All QC’s are within ±10% error and are run before and after each batch of samples. Samples are diluted and rerun if any measurement concentrations are above the highest standard.Analysis by Ion Chromatography (Anions):The instrument used is the Thermo Scientific Dionex ICS-6000 using AS+AG22 column set for anion analysis with sodium carbonate eluent. A calibration curve using five standard solutions between 5 and 250 umol/L is made with a linearity >0.99. Standards and QC’s are prepared in 15mL polypropylene conical tubes, pipetted along with the samples into 1.5mL polypropylene vials. Dilutions are made using RO water (18.2mΩ). QC’s include a calibration blank check (CCB), continuing calibration check (CCC), and a certified reference material check (CRM). All QC’s are within ±10% error and are run before and after each batch of samples. Samples are diluted and rerun if any measurement concentrations are above the highest standard.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Maintaining Trust in Reduction: Preserving the Accuracy of Quantities of Interest for Lossy Compression

As the growth of data sizes continues to outpace computational resources, there is a pressing need for data reduction techniques that can significantly reduce the amount of data and quantify the error incurred in compression. Compressing scientific data presents many challenges for reduction techniques since it is often on non-uniform or unstructured meshes, is from a high-dimensional space, and has many Quantities of Interests (QoIs) that need to be preserved. To illustrate these challenges, we focus on data from a large scale fusion code, XGC. XGC uses a Particle-In-Cell (PIC) technique which generates hundreds of PetaBytes (PBs) of data a day, from thousands of timesteps. XGC uses an unstructured mesh, and needs to compute many QoIs from the raw data, f.One critical aspect of the reduction is that we need to ensure that QoIs derived from the data (density, temperature, flux surface averaged momentums, etc.) maintain a relative high accuracy. We show that by compressing XGC data on the high-dimensional, nonuniform grid on which the data is defined, and adaptively quantizing the decomposed coefficients based on the characteristics of the QoIs, the compression ratios at various error tolerances obtained using a multilevel compressor (MGARD) increases more than ten times. We then present how to mathematically guarantee that the accuracy of the QoIs computed from the reduced f is preserved during the compression. We show that the error in the XGC density can be kept under a user-specified tolerance over 1000 timesteps of simulation using the mathematical QoI error control theory of MGARD, whereas traditional error control on the data to be reduced does not guarantee the accuracy of the QoIs.

Gong, Qian↗
DOE OSTI2024

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

The simulation of fluid flows is an essential part of the design and analysis of nuclear systems. Algorithms able to simulate flows at different fidelity levels are available in the Multiphysics Object-Oriented Simulation Environment (MOOSE) and MOOSE-based applications such as Pronghorn \cite{novak2018pronghorn}, Pronghorn-Subchannel, RELAP-7, and SAM. Currently, significant effort is being invested in the development of coarse-mesh Computational Fluid Dynamics (CFD) capabilities within MOOSE and Pronghorn for the simulation of Generation IV nuclear reactors. Traditionally, the solution algorithms in MOOSE have relied on Newton or quasi-Newton methods (such as the preconditioned Jacobian-free Newton-Krylov method) where residuals and Jacobians (or approximations thereof) are constructed. Both Newton and quasi-Newton methods require the solution of a linear system at each nonlinear Newton iteration with the Jacobian as the system matrix. The Jacobian contains blocks originating from all variables in the problem (i.e., for thermal-hydraulics at least pressure, velocities, and temperature). Due to the formulation of the problem in a general multiphysics setting on unstructured mesh, creating a good preconditioner for the linear system can be challenging, thus many fluid applications have utilized direct solver-based methods such as LU factorization. However, with increasing system size and complexity in multi-dimensional problems, the direct solution of linear systems becomes computationally expensive both in execution time and and memory. For this reason, recent effort has focused on adapting segregated solution algorithms for CFD problems in MOOSE. These algorithms use fixed-point iteration between segregated systems whose assembly and preconditioning are easier those of the monolithic system. Initial results show that the segregated solution algorithm outperforms the monolithic approach in terms of memory usage and for large 3D problems in terms of CPU time as well.

42 ENGINEERING↗
DOE OSTI2024

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

The simulation of fluid flows is an essential part of the design and analysis of nuclear systems. Algorithms able to simulate flows at different fidelity levels are available in the Multiphysics Object-Oriented Simulation Environment (MOOSE) and MOOSE-based applications such as Pronghorn \cite{novak2018pronghorn}, Pronghorn-Subchannel, RELAP-7, and SAM. Currently, significant effort is being invested in the development of coarse-mesh Computational Fluid Dynamics (CFD) capabilities within MOOSE and Pronghorn for the simulation of Generation IV nuclear reactors. Traditionally, the solution algorithms in MOOSE have relied on Newton or quasi-Newton methods (such as the preconditioned Jacobian-free Newton-Krylov method) where residuals and Jacobians (or approximations thereof) are constructed. Both Newton and quasi-Newton methods require the solution of a linear system at each nonlinear Newton iteration with the Jacobian as the system matrix. The Jacobian contains blocks originating from all variables in the problem (i.e., for thermal-hydraulics at least pressure, velocities, and temperature). Due to the formulation of the problem in a general multiphysics setting on unstructured mesh, creating a good preconditioner for the linear system can be challenging, thus many fluid applications have utilized direct solver-based methods such as LU factorization. However, with increasing system size and complexity in multi-dimensional problems, the direct solution of linear systems becomes computationally expensive both in execution time and and memory. For this reason, recent effort has focused on adapting segregated solution algorithms for CFD problems in MOOSE. These algorithms use fixed-point iteration between segregated systems whose assembly and preconditioning are easier those of the monolithic system. Initial results show that the segregated solution algorithm outperforms the monolithic approach in terms of memory usage and for large 3D problems in terms of CPU time as well.

42 ENGINEERING↗
NASA NTRS2015

An Enriched Shell Element for Delamination Simulation in Composite Laminates

A formulation is presented for an enriched shell finite element capable of delamination simulation in composite laminates. The element uses an adaptive splitting approach for damage characterization that allows for straightforward low-fidelity model creation and a numerically efficient solution. The Floating Node Method is used in conjunction with the Virtual Crack Closure Technique to predict delamination growth and represent it discretely at an arbitrary ply interface. The enriched element is verified for Mode I delamination simulation using numerical benchmark data. After determining important mesh configuration guidelines for the vicinity of the delamination front in the model, a good correlation was found between the enriched shell element model results and the benchmark data set.

McElroy, Mark↗
NASA NTRSDate not supplied

A Moving Discontinuous Galerkin Method with Interface Condition Enforcement for Reacting Hypersonic Flows

The necessity of enforcing conservation in computational elements or cells (element conservation) for discontinuous solutions is well understood and respected for solving conservation laws in computational fluid dynamics (CFD). In contrast, interface conservation, where the conservation across cell interfaces is enforced, is long ignored, and yet is also ruled and required by the underlying physics just like element conservation. Violation of the interface conservation across discontinuities is the root cause why an exact discontinuous solution can never be achieved in shock capturing methods. The interface conservation is examined and explored in this talk. Moving discontinuous Galerkin (MDG) finite element method with interface conservation enforcement (MDG-ICE) [1],[2] are then presented for solving compressible flow problems with discontinuities based on the observation that the interface conservation can only be satisfied, only when mesh interfaces are aligned with discontinuities. In the MDG-ICE formulation, both conservative quantities and grid geometry are considered as independent variables. A space-time DG formulation is used to solve the multi-material compressible Euler equations in the standard discontinuous solution space and the discrete grid geometry is solved using a variational formulation in a continuous space. A self-adaptive Levenberg-Marquardt method is utilized to solve the resulting over-determined system of nonlinear equations arising from the MDG-ICE formulation. A number of numerical experiments for a variety of flow problems are conducted to assess the accuracy and performance of the MDG-ICE method. Numerical results obtained indicate that the MDG-ICE method is able to deliver the designed order of both h- and p-convergence even for discontinuous solutions, and detect all types of interfaces, via interface condition enforcement and satisfy, via grid movement, the compressible Euler equations and the associated interface condition.

Discontinuous Galekin↗
DOE OSTI2024

A graphics processing unit accelerated sparse direct solver and preconditioner with block low rank compression

We present the GPU implementation efforts and challenges of the sparse solver package STRUMPACK. The code is made publicly available on github with a permissive BSD license. STRUMPACK implements an approximate multifrontal solver, a sparse LU factorization which makes use of compression methods to accelerate time to solution and reduce memory usage. Multiple compression schemes based on rank-structured and hierarchical matrix approximations are supported, including hierarchically semi-separable, hierarchically off-diagonal butterfly, and block low rank. Here, in this paper, we present the GPU implementation of the block low rank (BLR) compression method within a multifrontal solver. Our GPU implementation relies on highly optimized vendor libraries such as cuBLAS and cuSOLVER for NVIDIA GPUs, rocBLAS and rocSOLVER for AMD GPUs and the Intel oneAPI Math Kernel Library (oneMKL) for Intel GPUs. Additionally, we rely on external open source libraries such as SLATE (Software for Linear Algebra Targeting Exascale), MAGMA (Matrix Algebra on GPU and Multi-core Architectures), and KBLAS (KAUST BLAS). SLATE is used as a GPU-capable ScaLAPACK replacement. From MAGMA we use variable sized batched dense linear algebra operations such as GEMM, TRSM and LU with partial pivoting. KBLAS provides efficient (batched) low rank matrix compression for NVIDIA GPUs using an adaptive randomized sampling scheme. The resulting sparse solver and preconditioner runs on NVIDIA, AMD and Intel GPUs. Interfaces are available from PETSc, Trilinos and MFEM, or the solver can be used directly in user code. We report results for a range of benchmark applications, using the Perlmutter system from NERSC, Frontier from ORNL, and Aurora from ALCF. For a high frequency wave equation on a regular mesh, using 32 Perlmutter compute nodes, the factorization phase of the exact GPU solver is about 6.5× faster compared to the CPU-only solver. The BLR-enabled GPU solver is about 13.8× faster than the CPU exact solver. For a collection of SuiteSparse matrices, the STRUMPACK exact factorization on a single GPU is on average 1.9× faster than NVIDIA’s cuDSS solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Elasto-viscoplastic fast Fourier transform modeling framework for assessing microstructural effects on stress intensity factors characterizing fracture toughness

A large-strain elasto-viscoplastic fast Fourier transform (LS-EVPFFT) model with non-periodic (NP) velocity-based boundary conditions is adapted to simulate the sensitivity of stress intensity factors on microstructure for 304L stainless steel. The material was characterized via electron backscattered diffraction (EBSD) serial-sectioning to obtain a measured 3-D microstructural cell to perform simulations. The NP-LS-EVPFFT model, including the simulation setup and boundary conditions, was verified using a crystal plasticity finite element (CPFE) model. To this end, the generation of meshes of notched specimens was developed, which involved creating Python scripts for mesh “cutting” in Abaqus, and Sculpt scripts in Cubit for meshing of the measured microstructural cell processed with DREAM.3D. The complexity of the mesh preparation highlighted the advantages of the FFT-based model, which circumvents the mesh generation process. Given the efficiency of the FFT-based model, statistical distribution of stress intensity factors in function of crystal orientation at the crack tip, grain structure, and crystallographic texture surrounding the crack tip were predicted. Further, the distributions reveal about 10% variation of stress intensity factors with microstructure with the most significant sensitivity found to be the crystal orientation at the crack tip. The methodology developed in this work is discussed as a practical simulation tool for predicting the sensitivity of stress intensity factors on microstructural variability in metallic materials.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Accuracy Improvement in Magnetic Field Modeling for an Axisymmetric Electromagnet

This paper examines the accuracy and calculation speed for the magnetic field computation in an axisymmetric electromagnet. Different numerical techniques, based on an adaptive nonuniform grid, high order finite difference approximations, and semi-analitical calculation of boundary conditions are considered. These techniques are being applied to the modeling of the Variable Specific Impulse Magnetoplasma Rocket. For high-accuracy calculations, a fourth-order scheme offers dramatic advantages over a second order scheme. For complex physical configurations of interest in plasma propulsion, a second-order scheme with nonuniform mesh gives the best results. Also, the relative advantages of various methods are described when the speed of computation is an important consideration.

Ilin, Andrew V.↗
NASA NTRS1991

Domain decomposition methods in computational fluid dynamics

The divide-and-conquer paradigm of iterative domain decomposition, or substructuring, has become a practical tool in computational fluid dynamic applications because of its flexibility in accommodating adaptive refinement through locally uniform (or quasi-uniform) grids, its ability to exploit multiple discretizations of the operator equations, and the modular pathway it provides towards parallelism. These features are illustrated on the classic model problem of flow over a backstep using Newton's method as the nonlinear iteration. Multiple discretizations (second-order in the operator and first-order in the preconditioner) and locally uniform mesh refinement pay dividends separately, and they can be combined synergistically. Sample performance results are included from an Intel iPSC/860 hypercube implementation.

Gropp, William D.↗
NASA NTRS1992

Domain decomposition methods in computational fluid dynamics

The divide-and-conquer paradigm of iterative domain decomposition, or substructuring, has become a practical tool in computational fluid dynamic applications because of its flexibility in accommodating adaptive refinement through locally uniform (or quasi-uniform) grids, its ability to exploit multiple discretizations of the operator equations, and the modular pathway it provides towards parallelism. These features are illustrated on the classic model problem of flow over a backstep using Newton's method as the nonlinear iteration. Multiple discretizations (second-order in the operator and first-order in the preconditioner) and locally uniform mesh refinement pay dividends separately, and they can be combined synergistically. Sample performance results are included from an Intel iPSC/860 hypercube implementation.

Gropp, William D.↗
NASA NTRS1995

A Solution Adaptive Structured/Unstructured Overset Grid Flow Solver with Applications to Helicopter Rotor Flows

This paper summarizes a method that solves both the three dimensional thin-layer Navier-Stokes equations and the Euler equations using overset structured and solution adaptive unstructured grids with applications to helicopter rotor flowfields. The overset structured grids use an implicit finite-difference method to solve the thin-layer Navier-Stokes/Euler equations while the unstructured grid uses an explicit finite-volume method to solve the Euler equations. Solutions on a helicopter rotor in hover show the ability to accurately convect the rotor wake. However, isotropic subdivision of the tetrahedral mesh rapidly increases the overall problem size.

Duque, Earl P. N.↗
NASA NTRS1997

Solution adaptive Cartesian grid methods for aerodynamic flows with complex geometries

Cartesian methods for computational fluid dynamics are considered to offer an accurate and robust approach for the simulation of aerodynamic flows around geometrically complex bodies. A part of the ongoing research in this domain is reviewed with the aim of providing insight into the fundamental challenges faced by the practitioners of this approach, and a guide to further research. The integration schemes used in Cartesian solvers are similar to those used in other approaches. The emphasis is on the geometric algorithms, surface modeling and boundary conditions required to design a successful Cartesian mesh scheme.

Aftosmis, Michael J.↗
DOE OSTI2022

A novel approach for tetrahedral-element-based finite element simulations of anisotropic hyperelastic intervertebral disc behavior

Intervertebral discs are microstructurally complex spinal tissues that add greatly to the flexibility and mechanical strength of the human spine. Attempting to provide an adjustable basis for capturing a wide range of mechanical characteristics and to better address known challenges of numerical modeling of the disc, we present a robust finite-element-based model formulation for spinal segments in a hyperelastic framework using tetrahedral elements. We evaluate the model stability and accuracy using numerical simulations, with particular attention to the degenerated intervertebral discs and their likely skewed and narrowed geometry. To this end, 1) annulus fibrosus is modeled as a fiber-reinforced Mooney-Rivlin type solid for numerical analysis. 2) An adaptive state-variable dependent explicit time step is proposed and utilized here as a computationally efficient alternative to theoretical estimates. 3) Tetrahedral-element-based FE models for spinal segments under various loading conditions are evaluated for their use in robust numerical simulations. For flexion, extension, lateral bending, and axial rotation load cases, numerical simulations reveal that a suitable framework based on tetrahedral elements can provide greater stability and flexibility concerning geometrical meshing over commonly employed hexahedral-element-based ones for representation and study of spinal segments in various stages of degeneration.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1993

Potential markets for advanced satellite communications

This report identifies trends in the volume and type of traffic offered to the U.S. domestic communications infrastructure and extrapolates these trends through the year 2011. To describe how telecommunications service providers are adapting to the identified trends, this report assesses the status, plans, and capacity of the domestic communications infrastructure. Cable, satellite, and radio components of the infrastructure are examined separately. The report also assesses the following major applications making use of the infrastructure: (1) Broadband services, including Broadband Integrated Services Digital Network (BISDN), Switched Multimegabit Data Service (SMDS), and frame relay; (2) mobile services, including voice, location, and paging; (3) Very Small Aperture Terminals (VSAT), including mesh VSAT; and (4) Direct Broadcast Satellite (DBS) for audio and video. The report associates satellite implementation of specific applications with market segments appropriate to their features and capabilities. The volume and dollar value of these market segments are estimated. For the satellite applications able to address the needs of significant market segments, the report also examines the potential of each satellite-based application to capture business from alternative technologies.

Adamson, Steven↗
DOE OSTI2021

Graph convolutional networks applied to unstructured flow field data

Abstract Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily constructed for an unstructured dataset. Therefore, a graph based data-driven model to perform inference on fields defined on an unstructured mesh, using a graph convolutional neural network (GCNN) is presented. The ability of the method to predict global properties from spatially irregular measurements with high accuracy is demonstrated by predicting the drag force associated with laminar flow around airfoils from scattered velocity measurements. The network can infer from field samples at different resolutions, and is invariant to the order in which the measurements within each sample are presented. The GCNN method, using inductive convolutional layers and adaptive pooling, is able to predict this quantity with a validation R 2 above 0.98, and a Normalized Mean Squared Error below 0.01, without relying on spatial structure.

Ogoke, Francis (ORCID:0000000224327783)↗
NASA NTRS2004

Computational Aerothermodynamic Simulation Issues on Unstructured Grids

The synthesis of physical models for gas chemistry and turbulence from the structured grid codes LAURA and VULCAN into the unstructured grid code FUN3D is described. A directionally Symmetric, Total Variation Diminishing (STVD) algorithm and an entropy fix (eigenvalue limiter) keyed to local cell Reynolds number are introduced to improve solution quality for hypersonic aeroheating applications. A simple grid-adaptation procedure is incorporated within the flow solver. Simulations of flow over an ellipsoid (perfect gas, inviscid), Shuttle Orbiter (viscous, chemical nonequilibrium) and comparisons to the structured grid solvers LAURA (cylinder, Shuttle Orbiter) and VULCAN (flat plate) are presented to show current capabilities. The quality of heating in 3D stagnation regions is very sensitive to algorithm options in general, high aspect ratio tetrahedral elements complicate the simulation of high Reynolds number, viscous flow as compared to locally structured meshes aligned with the flow.

Gnoffo, Peter A.↗
NASA NTRS1993

An adaptive multigrid model for hurricane track prediction

This paper describes a simple numerical model for hurricane track prediction which uses a multigrid method to adapt the model resolution as the vortex moves. The model is based on the modified barotropic vorticity equation, discretized in space by conservative finite differences and in time by a Runge-Kutta scheme. A multigrid method is used to solve an elliptic problem for the streamfunction at each time step. Nonuniform resolution is obtained by superimposing uniform grids of different spatial extent; these grids move with the vortex as it moves. Preliminary numerical results indicate that the local mesh refinement allows accurate prediction of the hurricane track with substantially less computer time than required on a single uniform grid.

Fulton, Scott R.↗