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At least 289 records · Page 16

High-fidelity Multidisciplinary Sensitivity Analysis and Design Optimization for Rotorcraft Applications

A multidisciplinary sensitivity analysis of rotorcraft simulations involving tightly coupled high-fidelity computational fluid dynamics and comprehensive analysis solvers is presented and evaluated. A sensitivity-enabled fluid dynamics solver and a nonlinear flexible multibody dynamics solver are coupled to predict aerodynamic loads and structural responses of helicopter rotor blades. A discretely consistent adjoint-based sensitivity analysis available in the fluid dynamics solver provides sensitivities arising from unsteady turbulent flows and unstructured dynamic overset meshes, while a complex-variable approach is used to compute structural sensitivities with respect to aerodynamic loads. The multidisciplinary sensitivity analysis is conducted through integrating the sensitivity components from each discipline of the coupled system. Accuracy of the coupled system is validated by conducting simulations for a benchmark rotorcraft model and comparing solutions with established analyses and experimental data. Sensitivities of lift computed by the multidisciplinary sensitivity analysis are verified by comparison with the sensitivities obtained by complex-variable simulations. Finally the multidisciplinary sensitivity analysis is applied to a constrained gradient-based design optimization for a HART-II rotorcraft configuration.

Wang, Li↗

Dynamic and thermal response finite element models of multi-body space structural configurations

Presented is structural dynamics modeling of two multibody space structural configurations. The first configuration is a generic space station model of a cylindrical habitation module, two solar array panels, radiator panel, and central connecting tube. The second is a 15-m hoop-column antenna. Discussed is the special joint elimination sequence used for these large finite element models, so that eigenvalues could be extracted. The generic space station model aided test configuration design and analysis/test data correlation. The model consisted of six finite element models, one of each substructure and one of all substructures as a system. Static analysis and tests at the substructure level fine-tuned the finite element models. The 15-m hoop-column antenna is a truss column and structural ring interconnected with tension stabilizing cables. To the cables, pretensioned mesh membrane elements were attached to form four parabolic shaped antennae, one per quadrant. Imposing thermal preloads in the cables and mesh elements produced pretension in the finite element model. Thermal preload variation in the 96 control cables was adjusted to maintain antenna shape within the required tolerance and to give pointing accuracy.

Edighoffer, Harold H.↗

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↗

Highly parallel structured adaptive mesh refinement using parallel language-based approaches

Adaptive mesh refinement (AMR) calculations carried out on structured meshes play an exceedingly important role in several areas of science and engineering. A strategy for using Fortran 90 in an object-oriented fashion is presented. This permits AMR applications to be expressed in terms of familiar abstractions that are natural to the process of solving AMR hierarchies. The OpenMP features that are useful for parallel processing of AMR hierarchies in a load balanced fashion on multiprocessors is described.

computational↗

Domain architecture and catalysis of the Staphylococcus aureus fatty acid kinase

Fatty acid kinase (Fak) is a two-component enzyme that generates acyl-phosphate for phospholipid synthesis. Fak consists of a kinase domain protein (FakA) that phosphorylates a fatty acid enveloped by a fatty acid binding protein (FakB). The structural basis for FakB function has been established, but little is known about FakA. Here, we used limited proteolysis to define three separate FakA domains: the amino terminal FakA_N, the central FakA_L, and the carboxy terminal FakA_C. The isolated domains lack kinase activity, but activity is restored when FakA_N and FakA_L are present individually or connected as FakA_NL. The X-ray structure of the monomeric FakA_N captures the product complex with ADP and two Mg 2+ ions bound at the nucleotide site. The FakA_L domain encodes the dimerization interface along with conserved catalytic residues Cys240, His282, and His284. AlphaFold analysis of FakA_L predicts the catalytic residues are spatially clustered and pointing away from the dimerization surface. Furthermore, the X-ray structure of FakA_C shows that it consists of two subdomains that are structurally related to FakB. Analytical ultracentrifugation demonstrates that FakA_C binds FakB, and site-directed mutagenesis confirms that a positively charged wedge on FakB meshes with a negatively charged groove on FakA_C. Finally, small angle X-ray scattering analysis is consistent with freely rotating FakA_N and FakA_C domains tethered by flexible linkers to FakA_L. These data reveal specific roles for the three independently folded FakA protein domains in substrate binding and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Numerical insight into the seismic behavior of eight masonry towers in Northern Italy: FE pushover vs non-linear dynamic analyses

This study presents some FE results regarding the behavior under horizontal loads of eight existing masonry towers located in the North-East of Italy. The towers, albeit unique for geometric and architectural features, show some affinities which justify a comparative analysis, as for instance the location and the similar masonry material. Their structural behavior under horizontal loads is therefore influenced by geometrical issues, such as slenderness, walls thickness, perforations, irregularities, presence of internal vaults, etc., all features which may be responsible for a peculiar output. The geometry of the towers is deduced from both existing available documentation and in-situ surveys. On the basis of such geometrical data, a detailed 3D realistic mesh is conceived, with a point by point characterization of each single geometric element. The FE models are analysed under seismic loads acting along geometric axes of the plan section, both under non-linear static (pushover) and non-linear dynamic excitation assumptions. A damage-plasticity material model exhibiting softening in both tension and compression, already available in the commercial code Abaqus, is used for masonry. Pushover analyses are performed with both G1 and G2 horizontal loads distribution, according to Italian code requirements, along X+/− and Y+/− directions. Non-linear dynamic analyses are performed along both X and Y directions with a real accelerogram scaled to different peak ground accelerations. Some few results are presented in this paper. It is found that the results obtained with pushover analyses reasonably well fit expensive non-linear dynamic simulations, with a slightly less conservative trend.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Breaking Computational Barriers: Real-time Analysis and Optimization with Large-scale Nonlinear Models via Model Reduction

Model reduction for dynamical systems is a promising approach for reducing the computational cost of large-scale physics-based simulations to enable high-fidelity models to be used in many- query (e.g., Bayesian inference) and near-real-time (e.g., fast-turnaround simulation) contexts. While model reduction works well for specialized problems such as linear time-invariant systems, it is much more difficult to obtain accurate, stable, and efficient reduced-order models (ROMs) for systems with general nonlinearities. This report describes several advances that enable nonlinear reduced-order models (ROMs) to be deployed in a variety of time-critical settings. First, we present an error bound for the Gauss-Newton with Approximated Tensors (GNAT) nonlinear model reduction technique. This bound allows the state-space error for the GNAT method to be quantified when applied with the backward Euler time-integration scheme. Second, we present a methodology for preserving classical Lagrangian structure in nonlinear model reduction. This technique guarantees that important properties--such as energy conservation and symplectic time-evolution maps--are preserved when performing model reduction for models described by a Lagrangian formalism (e.g., molecular dynamics, structural dynamics). Third, we present a novel technique for decreasing the temporal complexity --defined as the number of Newton-like iterations performed over the course of the simulation--by exploiting time-domain data. Fourth, we describe a novel method for refining projection-based reduced-order models a posteriori using a goal-oriented framework similar to mesh-adaptive h -refinement in finite elements. The technique allows the ROM to generate arbitrarily accurate solutions, thereby providing the ROM with a 'failsafe' mechanism in the event of insufficient training data. Finally, we present the reduced-order model error surrogate (ROMES) method for statistically quantifying reduced- order-model errors. This enables ROMs to be rigorously incorporated in uncertainty-quantification settings, as the error model can be treated as a source of epistemic uncertainty. This work was completed as part of a Truman Fellowship appointment. We note that much additional work was performed as part of the Fellowship. One salient project is the development of the Trilinos-based model-reduction software module Razor , which is currently bundled with the Albany PDE code and currently allows nonlinear reduced-order models to be constructed for any application supported in Albany. Other important projects include the following: 1. ROMES-equipped ROMs for Bayesian inference: K. Carlberg, M. Drohmann, F. Lu (Lawrence Berkeley National Laboratory), M. Morzfeld (Lawrence Berkeley National Laboratory). 2. ROM-enabled Krylov-subspace recycling: K. Carlberg, V. Forstall (University of Maryland), P. Tsuji, R. Tuminaro. 3. A pseudo balanced POD method using only dual snapshots: K. Carlberg, M. Sarovar. 4. An analysis of discrete v. continuous optimality in nonlinear model reduction: K. Carlberg, M. Barone, H. Antil (George Mason University). Journal articles for these projects are in progress at the time of this writing.

97 MATHEMATICS AND COMPUTING↗

Initial CEED API (CEED-MS10)

Key components of CEED software development involve fast finite element operator storage and evaluation, architecture optimizations, performant algorithms for all orders, global kernels for finite element operators, efficient use of the memory sub-system, optimal data locality and motion, enhanced scalability and parallelism, and fast tensor contractions. As ultimate goals of the project, CEED is exploring and identifying the best algorithms for the full range of discretizations and applying algorithmic and software development to support ECP applications’ needs. In this milestone, we initiated the development and implementation of a common CEED API consisting of two main components: low-level and high-level APIs. We accomplished the goal of having the low-level component ready for the release of CEED v1.0 in the next quarter, see CEED-MS13. In this report we also provide a highlight from CEED’s integration with the MARBL app and the corresponding Laghos miniapp. A main theme in this work has been the systematic transition of advanced algorithms, developed and tested in Laghos, to the large-scale multi-physics settings of the MARBL code. The low-level CEED API provides a set of FE kernels and components for writing new low-level kernels. Examples include: vector and sparse linear algebra, element matrix assembly over a batch of elements, partial assembly and action for efficient high-order operators like mass, diffusion, advection, etc. The main goal of the low-level API is to establish the basis for the high-level API. Also, identifying such low-level kernels and providing a reference implementation for them serves as the basis for collaboration with vendors and STs. Another goal for the low-level API is to make it easy for applications with their own discretization infrastructure, who do not want to switch directly to using the high-level CEED API, to still evaluate and use the core operations provided by the low-level API. One of the challenges with high-order methods is that a global sparse matrix is no longer a good representation of a high-order linear operator, both with respect to the FLOPs needed for its evaluation, as well as the memory transfer needed for a matvec. Thus, another important question we tried to address while developing the low-level API is: is it possible to abstract out in a natural and efficient way the different implementations and data structures that arise when dealing with various computational device types: CPUs, GPUs, etc. Fully answering this question is beyond the scope of this particular milestone, since that requires longer time as we develop and expand the devices we support. The future high-level API will be the frontend provided by CEED consisting of high-level abstractions such as meshes, finite element spaces and solutions, bilinear forms, solvers, etc. At this high-level, an important aspect of the API will be to provide a uniform abstraction layer for writing code in a portable manner. To achieve that, we plan to utilize the MPI programming model combined with a device abstraction layer (DAL) for finite element computations that we will develop. The DAL will serve as the bridge between the low- and the high-level APIs, allowing a variety of programming models to be used for the low-level kernel implementations. The software artifacts delivered as part of this milestone include an initial CEED API software implementation (libCEED) provided through the CEED website, http://ceed.exascaleproject.org and the CEED GitHub organization, http://github.com/ceed. In addition to details and results from the above R&D efforts, in this document we are also reporting on other project-wide activities performed in Q1 of FY18, including: the Nek5000 v17.0 MFEM v3.3.2 and PETSc v3.8 releases, collaborations with ECP/ST and SciDAC projects, the inaugural Nek5000 hackathon and various outreach activities.

97 MATHEMATICS AND COMPUTING↗

VULCAN-CFD User Manual: Ver. 7.2.0

VULCAN-CFD offers a comprehensive set of capabilities to enable the simulation of continuum flowfields from subsonic to hypersonic conditions. The governing equations that are employed include allowances for both chemical and thermal nonequilibrium processes, coupled with a wide variety of turbulence models for both Reynolds-averaged and large eddy simulations. The software package can simulate two-dimensional, axisymmetric, or three-dimensional problems on structured multiblock meshes or fully unstructured meshes. A parabolic (i.e., space-marching) treatment can also be used for any subset of a structured mesh that can accommodate this solution strategy. The flow solver provides a significant level of geometric flexibility for structured grid simulations by allowing for arbitrary face-to-face C(0) continuous and non-C(0) continuous block interface connectivities. The unstructured grid paradigm allows for mixed element unstructured meshes that contain any combination of tetrahedral, prismatic, pyramidal, and hexahedral cell elements. The flow solver is also fully parallelized using MPI (Message Passing Interface) libraries in a data-parallel fashion, allowing for efficient simulations on modern High Performance Computing (HPC) systems. This document provides information related to the installation and execution of the VULCAN-CFD software package. A detailed description of the physical and numerical models available in the software are provided in the VULCAN-CFD Theory Manual.

VULCAN-CFD User Manual↗

A Comparative Study of the Perceptual Sensitivity of Topological Visualizations to Feature Variations

Color maps are a commonly used visualization technique in which data are mapped to optical properties, e.g., color or opacity. Color maps, however, do not explicitly convey structures (e.g., positions and scale of features) within data. Topology-based visualizations reveal and explicitly communicate structures underlying data. Although our understanding of what types of features are captured by topological visualizations is good, our understanding of people's perception of those features is not. Further, this paper evaluates the sensitivity of topology-based isocontour, Reeb graph, and persistence diagram visualizations compared to a reference color map visualization for synthetically generated scalar fields on 2-manifold triangular meshes embedded in 3D. In particular, we built and ran a human-subject study that evaluated the perception of data features characterized by Gaussian signals and measured how effectively each visualization technique portrays variations of data features arising from the position and amplitude variation of a mixture of Gaussians. For positional feature variations, the results showed that only the Reeb graph visualization had high sensitivity. For amplitude feature variations, persistence diagrams and color maps demonstrated the highest sensitivity, whereas isocontours showed only weak sensitivity. These results take an important step toward understanding which topology-based tools are best for various data and task scenarios and their effectiveness in conveying topological variations as compared to conventional color mapping.

97 MATHEMATICS AND COMPUTING↗

Extracting Metrics for Three-dimensional Root Systems: Volume and Surface Analysis from In-soil X-ray Computed Tomography Data

Plant roots play a critical role in plant-soil-microbe interactions that occur in the rhizosphere, as well as processes with important implications to climate change and forest management. Quantitative size information on roots in their native environment is invaluable for studying root growth and environmental processes involving the plant. X ray computed tomography (XCT) has been demonstrated to be an effective tool for in situ root scanning and analysis. Our group at the Environmental Molecular Sciences Laboratory (EMSL) has developed an XCT-based tool to image and quantitatively analyze plant root structures in their native soil environment. XCT data collected on a Prairie dropseed (Sporobolus heterolepis) specimen was used to visualize its root structure. A combination of open-source software RooTrak and DDV were employed to segment the root from the soil, and calculate its isosurface, respectively. Our own computer script named 3DRoot-SV was developed and used to calculate root volume and surface area from a triangular mesh. The process utilizing a unique combination of tools, from imaging to quantitative root analysis, including the 3DRoot-SV computer script, is described.

58 GEOSCIENCES↗

New multigrid approach for three-dimensional unstructured, adaptive grids

A new multigrid method with adaptive unstructured grids is presented. The three-dimensional Euler equations are solved on tetrahedral grids that are adaptively refined or coarsened locally. The multigrid method is employed to propagate the fine grid corrections more rapidly by redistributing the changes-in-time of the solution from the fine grid to the coarser grids to accelerate convergence. A new approach is employed that uses the parent cells of the fine grid cells in an adapted mesh to generate successively coaser levels of multigrid. This obviates the need for the generation of a sequence of independent, nonoverlapping grids as well as the relatively complicated operations that need to be performed to interpolate the solution and the residuals between the independent grids. The solver is an explicit, vertex-based, finite volume scheme that employs edge-based data structures and operations. Spatial discretization is of central-differencing type combined with a special upwind-like smoothing operators. Application cases include adaptive solutions obtained with multigrid acceleration for supersonic and subsonic flow over a bump in a channel, as well as transonic flow around the ONERA M6 wing. Two levels of multigrid resulted in reduction in the number of iterations by a factor of 5.

Parthasarathy, Vijayan↗

Application of Interface Technology in Nonlinear Analysis of a Stitched/RFI Composite Wing Stub Box

A recently developed interface technology was successfully employed in the geometrically nonlinear analysis of a full-scale stitched/RFI composite wing box loaded in bending. The technology allows mismatched finite element models to be joined in a variationally consistent manner and reduces the modeling complexity by eliminating transition meshing. In the analysis, local finite element models of nonlinearly deformed wide bays of the wing box are refined without the need for transition meshing to the surrounding coarse mesh. The COMET-AR finite element code, which has the interface technology capability, was used to perform the analyses. The COMET-AR analysis is compared to both a NASTRAN analysis and to experimental data. The interface technology solution is shown to be in good agreement with both. The viability of interface technology for coupled global/local analysis of large scale aircraft structures is demonstrated.

Wang, John T.↗

Sensitivity Analysis of Multidisciplinary Rotorcraft Simulations

A multidisciplinary sensitivity analysis of rotorcraft simulations involving tightly coupled high-fidelity computational fluid dynamics and comprehensive analysis solvers is presented and evaluated. An unstructured sensitivity-enabled Navier-Stokes solver, FUN3D, and a nonlinear flexible multibody dynamics solver, DYMORE, are coupled to predict the aerodynamic loads and structural responses of helicopter rotor blades. A discretely-consistent adjoint-based sensitivity analysis available in FUN3D provides sensitivities arising from unsteady turbulent flows and unstructured dynamic overset meshes, while a complex-variable approach is used to compute DYMORE structural sensitivities with respect to aerodynamic loads. The multidisciplinary sensitivity analysis is conducted through integrating the sensitivity components from each discipline of the coupled system. Numerical results verify accuracy of the FUN3D/DYMORE system by conducting simulations for a benchmark rotorcraft test model and comparing solutions with established analyses and experimental data. Complex-variable implementation of sensitivity analysis of DYMORE and the coupled FUN3D/DYMORE system is verified by comparing with real-valued analysis and sensitivities. Correctness of adjoint formulations for FUN3D/DYMORE interfaces is verified by comparing adjoint-based and complex-variable sensitivities. Finally, sensitivities of the lift and drag functions obtained by complex-variable FUN3D/DYMORE simulations are compared with sensitivities computed by the multidisciplinary sensitivity analysis, which couples adjoint-based flow and grid sensitivities of FUN3D and FUN3D/DYMORE interfaces with complex-variable sensitivities of DYMORE structural responses.

Wang, Li↗

Uncertainty Quantification and Sensitivity Analysis for Simulation of Hostile Blast Events [Slides]

A mesh convergence study shows that shock arrival times converge for basic flow shots. Sensitivity study reveals a surprisingly high sensitivity to the placement of the HE package. Bayesian inference tools used on the experimental datasets suggest this is a real effect. Sensitivity analysis of ambient conditions such as temperature and pressure reveal minimal effect. Porting of pressure data from QUINOA simulations to perform structural analysis on the aeroshell geometry was successful, and shows a strong dependence of payload response to the angle of attack.

42 ENGINEERING↗

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗

AMReX v2024

The software framework, AMReX, supports the development of block-structured adaptive mesh refinement (AMR) algorithms for solving systems of partial differential equations. AMR reduces the computational cost and memory footprint compared to a uniform mesh while preserving the essential local descriptions of different physical processes in complex multiphysics algorithms. AMR uses a hierarchical representation of the solution at multiple levels of resolution where the solution on each level is defined on the union of data containers at that resolution. These data containers, which represent the solution over a logically rectangular subregion of the domain, can contain field data defined on a mesh, Lagrangian particles or combinations of both. In addition to these basic data types, AMReX supports a multilevel embedded boundary representation of complex geometry; linear solvers for cell-centered and nodal data; asynchronous I/O in a native format readable by ParaView, VisIt and yt; and interfaces to hypre and PETSc solvers. AMReX enables applications to run on distributed memory architectures with multicore CPUs and with GPU accelerators. AMReX uses a lightweight abstraction layer that effectively hides the details of the architecture from the application. The framework currently supports CUDA, HIP and SYCL for GPU acceleration and OpenMP for multi-core CPU architectures.

Almgren, Ann↗

Infrared measurements and simulations of metal meshes in a focused beam

Infrared transmittance measurements of quasioptical filters are often restricted to a focused beam due to the optical design of the spectrometer. In contrast, numerical simulations assume an incident plane wave, which makes it difficult to compare theory with experimental data. We compare transmittance measurements with numerical simulations of square arrays of circular holes in 3-μm thick Cu sheets at angles of incidence from 0° to 20° for both s and p polarizations. These simple structures allow detailed tests of our electromagnetic simulation methods and show excellent agreement between theory and measurement. Measurements in a focused beam are accurately simulated by combining plane wave calculations over a range of angles that correspond to the focal ratio of the incident beam. Similar screens have been used as components of narrow bandpass filters for far-infrared astronomy, but these results show that the transmittance variations with angle of incidence and polarization limit their use to collimated beams at near normal incidence. The simulations are accurate enough to eliminate a costly trial-and-error approach to the design of more complex and useful quasioptical infrared filters and to predict their in-band performance and out-of-band blocking in focused beams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗