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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4

Evolution of tensile and shear cracking in crystalline rocks under compression

Here we performed laboratory-scale unconfined compression experiments on Barre granite specimen with a single pre-existing flaw to study the evolution of tensile and shear cracking that occurs during different stress levels. Moment tensor inversion of acoustic emission (AE) events in combination with the nonelastic strain component obtained through the 2D digital image correlation (DIC) technique are used to track the changes in the source mechanisms of the stress-induced cracks. The mode of deformation computed from the image based strain profiles, enables visual comparison of the nucleation, growth and interaction of the tensile and shear cracks with the microseismic source mechanism observed by moment tensor inversion of the AE events. Comparing the results obtained from the two techniques on the same dataset demonstrates a quantitative correlation between the acoustic and visual observations in terms of the cracking mechanisms obtained at different stages of cracking from crack initiation at the flaw tips to the failure of the rock specimen.

58 GEOSCIENCES↗

Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials A Ta 2 V 2 O 11 ( A = Sr, Pb)

Complex vanadates of tantalum(V), such as ATa 2 V 2 O 11 (A = Sr, Pb), are rare and underrated materials, which have potential application domains that could be substantially expanded, mitigating the existing controversy on their atomic and electronic organization. Herein, we present a thorough structural examination combining synchrotron powder X-ray diffraction-aided distortion mode analysis with computational methods to study hettotypes of SrTa 2 V 2 O 11 (STVO) and PbTa 2 V 2 O 11 (PTVO). Being distinct from the perovskite family due to the presence of [VO 4 ] groups, both compounds are polar dielectric materials with certain similarities to SBT and PBT Aurivillius phases. Applying the model of anions of metallic matrices to the analysis of electron localization functions calculated on top of as-established equilibrium structures helps retrace the effects in the Sr and Pb surroundings on the respective crystal packings of STVO and PTVO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using extended MHD to explore lasers as a trigger for x-pinches

X-pinches have been shown to be a source of extremely intense x-ray emissions useful for diagnosing plasma dynamics and imaging biological objects. The most striking feature of an x-pinch is the hotspot, the point source from where all the x rays come from. Unfortunately, the exact timing and location of the hotspot are still unpredictable. Since an x-pinch hotspot forms from instabilities (like an m = 0 mode), we will computationally explore whether we can use a high-power laser to control the timing and location of these instabilities. Our goal is to reduce the temporal and spatial jitter associated with the x-ray burst. Using an extended MHD (XMHD) code, we explore the non-relativistic instability generation using a current profile of a 250 kA linear transformer driver system and laser characteristics of SLAC's Matter in Extreme Conditions laboratory. Our results include both laser-penetration results using a boundary-defined electromagnetic (EM) wave and instability results from a power-deposition method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ka-Band ARM Zenith Radar Corrections (KAZRCOR, KAZRCFRCOR) Value-Added Products

The KAZRCOR Value -added Product (VAP) performs several corrections to the ingested KAZR moments and also creates a significant detection mask for each radar mode. The VAP computes gaseous attenuation as a function of time and radial distance from the radar antenna, based on ambient meteorological observations, and corrects observed reflectivities for that effect. KAZRCOR also dealiases mean Doppler velocities to correct velocities whose magnitudes exceed the radar’s Nyquist velocity. Input KAZR data fields are passed through into the KAZRCOR output files, in their native time and range coordinates. Complementary corrected reflectivity and velocity fields are provided, along with a mask of significant detections and a number of data quality flags. This report covers the KAZRCOR VAP as applied to the original KAZR radars and the upgraded KAZR2 radars. Currently there are two separate code bases for the different radar versions, but once KAZR and KAZR2 data formats are harmonized, only a single code base will be required.

54 ENVIRONMENTAL SCIENCES↗

Ka-Band ARM Zenith Radar Corrections (KAZRCOR, KAZRCFRCOR) Value-Added Products

The Ka-Band Atmospheric Radiation Measurement (ARM) Zenith Radar Corrections (KAZRCOR) and KA-Band ARM Zenith Radar CF-Radial, Corrected (KAZRCFRCOR) value-added products (VAPs) perform several corrections to the ingested KAZR moments and also create a significant detection mask for each radar mode. The VAPs compute gaseous attenuation as a function of time and radial distance from the radar antenna, based on ambient meteorological observations, and correct observed reflectivities for that effect. Mean Doppler velocities are dealiased to correct velocities whose magnitudes exceed the radar’s Nyquist velocity. Input KAZR data fields are passed through to the KAZRCOR or KAZRCFRCOR output files, in their native time and range coordinates. Complementary corrected reflectivity and velocity fields are provided, along with a mask of significant detections and a number of data quality flags. This report covers the KAZRCOR VAP as applied to the original KAZR radars and the upgraded KAZR2 radars. Originally, prior to late 2019, there were two separate code bases for the different radar versions. Following the harmonization of KAZR and KAZR2 data formats in 2019, only a single code base is required. The new combined KAZR and KAZR2 code base is called the KAZRCFRCOR VAP. The ‘cfr portion of the VAP name refers to the Radial Climate and Forecasting data format standards that are used in these data sets. Throughout this report, references to ‘KAZRCOR’ should be taken to apply to the ‘KAZRCFRCOR’ VAP as well unless there is an explicit statement to the contrary.

54 ENVIRONMENTAL SCIENCES↗

A Case Study on the HACCmk Routine in SYCL on Integrated Graphics

As opposed to the Open Computing Language (OpenCL) programming model in which host and device codes are generally written in different languages, the SYCL programming model can combine host and device codes for an application in a type-safe way to improve development productivity. In this paper, we chose the HACCmk routine, a representative compute-bound kernel, as a case study on the performance of the SYCL programming model targeting a heterogeneous computing device. More specifically, we introduced the SYCL programming model, presented the OpenCL and SYCL implementations of the routine, and compared the performance of the two implementations using the offline and online compilation on Intel (R) Iris (TM) Pro integrated GPUs. We found that the overhead of online compilation may become significant compared to the execution time of a kernel. Compared to the performance of OpenCL implementations, the SYCL implementation can maintain the performance using the offline compilation. The number of execution units in a GPU are critical to improving the raw performance of a compute-bound kernel.

Compilation modes↗

Accelerating full-waveform inversion using source stacking: synthetic experiments at the global scale in a realistic 3-D earth model

SUMMARY The spectral element method is currently the method of choice for computing accurate synthetic seismic wavefields in realistic 3-D earth models at the global scale. However, it requires significantly more computational time, compared to normal mode-based approximate methods. Source stacking, whereby multiple earthquake sources are aligned on their origin time and simultaneously triggered, can reduce the computational costs by several orders of magnitude. We present the results of synthetic tests performed on a realistic radially anisotropic 3-D model, slightly modified from model SEMUCB-WM1 with three component synthetic waveform ‘data’ for a duration of 10 000 s, and filtered at periods longer than 60 s, for a set of 273 events and 515 stations. We consider two definitions of the misfit function, one based on the stacked records at individual stations and another based on station-pair cross-correlations of the stacked records. The inverse step is performed using a Gauss–Newton approach where the gradient and Hessian are computed using normal mode perturbation theory. We investigate the retrieval of radially anisotropic long wavelength structure in the upper mantle in the depth range 100–800 km, after fixing the crust and uppermost mantle structure constrained by fundamental mode Love and Rayleigh wave dispersion data. The results show good performance using both definitions of the misfit function, even in the presence of realistic noise, with degraded amplitudes of lateral variations in the anisotropic parameter ξ. Interestingly, we show that we can retrieve the long wavelength structure in the upper mantle, when considering one or the other of three portions of the cross-correlation time series, corresponding to where we expect the energy from surface wave overtone, fundamental mode or a mixture of the two to be dominant, respectively. We also considered the issue of missing data, by randomly removing a successively larger proportion of the available synthetic data. We replace the missing data by synthetics computed in the current 3-D model using normal mode perturbation theory. The inversion results degrade with the proportion of missing data, especially for ξ, and we find that a data availability of 45 per cent or more leads to acceptable results. We also present a strategy for grouping events and stations to minimize the number of missing data in each group. This leads to an increased number of computations but can be significantly more efficient than conventional single-event-at-a-time inversion. We apply the grouping strategy to a real picking scenario, and show promising resolution capability despite the use of fewer waveforms and uneven ray path distribution. Source stacking approach can be used to rapidly obtain a starting 3-D model for more conventional full-waveform inversion at higher resolution, and to investigate assumptions made in the inversion, such as trade-offs between isotropic, anisotropic or anelastic structure, different model parametrizations or how crustal structure is accounted for.

Geochemistry & Geophysics↗

Spectral induced polarization monitoring of induced calcite precipitation in subsurface sediments

Co-precipitation of contaminants within the crystalline structure of calcite is a promising natural attenuation or remedial technology being considered at contaminated sites. We explore the sensitivity of the spectral induced polarization (SIP) method to induced calcite precipitation in natural sediments as a path forward to non-invasively monitor these sites. We performed time-lapse column experiments using phased (I-IV) injections over 40 days on natural sediments from the Hanford Site (Washington State, USA). In the phased injections, abiotic calcite precipitation was induced and confirmed to have occurred. Previous work in glass beads and homogeneous sand was limited to high frequency detection of calcite, however in this work we observed the development of two polarization mechanisms, one at high frequency (>100 Hz) and one at low frequency (< 100 Hz). Based on the characteristic frequencies from the SIP high and low frequency regimes, characteristic length scales (L) were computed where the adsorption mode of Na+ versus Ca2+ was compared by using diffusion coefficients corresponding to Na+ versus an arithmetically averaged value for Na+ and Ca2+. Using the diffusion coefficient of Na+, the high frequency L was found to correlate well with the size of the calcite crystals. The low frequency L correlated well with the individual natural sediment grain sizes within the columns. During late experimental times (day 36 and 40), the characteristic low frequency in two of the experimental columns shifted to lower frequencies (<0.001 Hz) which may signify SIP sensitivity of the formed calcite with the sediment grains. In field applications, the development of a low frequency polarization length scale to monitor calcite precipitation is promising for field monitoring applications, however further laboratory work needs to be performed to examine the SIP sensitivity of calcite formation in the presence of to natural sediments

calcium carbonate, calcite, precipitation, spectra↗

Higher spin partition functions via the quasinormal mode method in de Sitter quantum gravity

In this note we compute the 1-loop partition function of spin- s s fields on Euclidean de Sitter space S^{2n+1} S 2 n + 1 using the quasinormal mode method. Instead of computing the quasinormal mode frequencies from scratch, we use the analytic continuation prescription L_{\text{AdS}}\to iL_{\text{dS}} L AdS → i L dS , appearing in the dS/CFT correspondence, and Wick rotate the normal mode frequencies of fields on thermal \text{AdS}_{2n+1} AdS 2 n + 1 into the quasinormal mode frequencies of fields on de Sitter space. We compare the quasinormal mode and heat kernel methods of calculating 1-loop determinants, finding exact agreement, and furthermore explicitly relate these methods via a sum over the conformal dimension. We discuss how the Wick rotation of normal modes on thermal \text{AdS}_{2n+1} AdS 2 n + 1 can be generalized to calculating 1-loop partition functions on the thermal spherical quotients S^{2n+1}/\mathbb{Z}_{p} S 2 n + 1 / ℤ p . We further show that the quasinormal mode frequencies encode the group theoretic structure of the spherical spacetimes in question, analogous to the analysis made for thermal AdS in [1-3] .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Efficient Streaming Dynamic Mode Decomposition

We propose a reformulation of the streaming dynamic mode decomposition method that requires maintaining a single orthonormal basis, thereby reducing computational redundancy. The proposed efficient streaming dynamic mode decomposition method results in a constant-factor reduction in computational complexity and memory storage requirements. Numerical experiments on representative canonical dynamical systems show that the enhanced computational efficiency does not compromise the accuracy of the proposed method.

97 MATHEMATICS AND COMPUTING↗

Indra: a public computationally accessible suite of cosmological N -body simulations

ABSTRACT Indra is a suite of large-volume cosmological N-body simulations with the goal of providing excellent statistics of the large-scale features of the distribution of dark matter. Each of the 384 simulations is computed with the same cosmological parameters and different initial phases, with 10243 dark matter particles in a box of length 1 h−1 Gpc, 64 snapshots of particle data and halo catalogues, and 505 time-steps of the Fourier modes of the density field, amounting to almost a petabyte of data. All of the Indra data are immediately available for analysis via the SciServer science platform, which provides interactive and batch computing modes, personal data storage, and other hosted data sets such as the Millennium simulations and many astronomical surveys. We present the Indra simulations, describe the data products and how to access them, and measure ensemble averages, variances, and covariances of the matter power spectrum, the matter correlation function, and the halo mass function to demonstrate the types of computations that Indra enables. We hope that Indra will be both a resource for large-scale structure research and a demonstration of how to make very large data sets public and computationally accessible.

Falck, Bridget↗

Nonlinear Interface Reduction for Time-Domain Analysis of Hurty/Craig-Bampton Superelements with Frictional Contact

Virtual prototyping in engineering design relies today on modern numerical models of contacting structures with accurate resolution of interface mechanics, which strongly affect the system-level stiffness and energy dissipation due to frictional losses. High-fidelity modeling within the localized interfaces is required to resolve local quantities of interest that may drive design decisions. The high-resolution finite element meshes necessary to resolve inter-component stresses tend to be computationally expensive, particularly when the analyst is interested in response time histories. The Hurty/Craig-Bampton (HCB) transformation is a widely used method in structural dynamics for reducing the interior portion of a finite element model while having the ability to retain all nonlinear contact degrees of freedom (DOF) in physical coordinates. These models may still require many DOF to adequately resolve the kinematics of the interface, leading to inadequate reduction and computational savings. This study proposes a novel interface reduction method to overcome these challenges by means of system-level characteristic constraint (SCC) modes and properly orthogonal interface modal derivatives (POIMDs) for transient dynamic analyses. Both SCC modes and POIMDs are computed using the reduced HCB mass and stiffness matrices, which can be directly computed from many commercial finite element analysis software. Comparison of time history responses to an impulse-type load in a mechanical beam assembly indicate that the interface-reduced model correlates well with the HCB truth model. Localized features like slip and contact area are well-represented in the time domain when the beam assembly is loaded with a broadband excitation. The proposed method also yields reduced-order models with greater critical timestep lengths for explicit integration schemes.

42 ENGINEERING↗

Reduced-order modeling of neutron transport separated in energy by Minimax Proper Generalized Decomposition

In this article, we demonstrate a Petrov-Galerkin Proper Generalized Decomposition (PGD) known as Minimax PGD for modeling neutron transport separated in energy. To compare the Minimax with the classical Galerkin PGD, we assess both on a model problem of UO{sub 2} or Mixed Oxide (MOX) fuel pins in an infinite lattice with 3 industry-standard energy meshes. We find the Minimax PGD achieves a superior decomposition to Galerkin PGD, both with and without update of the energy modes. This suggests Minimax PGD may be more computationally efficient, provided this reduction in modes (to achieve a given accuracy) outweighs the cost of solving the necessary adjoint problems. In either case, we note that PGD offers an a priori Reduced-Order Model (ROM) which may be dramatically cheaper to solve than the full-order model, especially in problems with fine to ultrafine energy meshes. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A moving morphable component‐based topology optimization approach considering transient structural dynamic responses

Abstract A novel approach is developed under the moving morphable component (MMC) framework to solve topology optimization problems considering transient structural dynamic responses, where the structure for optimization is constructed with a collection of structural components, and the structural layout can be described explicitly via only a small number of design variables characterizing the positions and geometries of the components. The transient dynamic response of the structure and corresponding sensitivities are computed via step‐by‐step numerical integration and mode reduction technique is also employed to enhance the computational efficiency. Compared with existing works, the numerical instabilities induced by localized vibration modes can be substantially alleviated and the computational effort for direct sensitivity analysis is significantly reduced in the proposed approach. Two and three‐dimensional numerical examples considering the cases of nonproportional damping mechanism and time‐varying mass are also provided to manifest the validity of the proposed approach.

Li, Jialin↗

Theoretical Multinary Perovskite Oxides Dataset

Perovskite oxides (ternary chemical formula ABO3) are a diverse class of materials with applications including heterogeneous catalysis, solid-oxide fuel cells, thermochemical conversion, and oxygen transport membranes. However, their multicomponent chemical space is underexplored due to the immense number of possible compositions. To expand the number of computed compounds we report a dataset of 66,516 theoretical multinary oxides, 59,708 of which are perovskites. First, the AA'BB'O6 compositions were generated in the a-b+a- Glazer tilting mode using the computationally-inexpensive Structure Prediction and Diagnostic Software (SPuDS) program. Next, we optimized these structures with DFT using parameters compatible with the Materials Project (MP) database. Our dataset contains these optimized structures and their formation (ΔHf) and decomposition enthalpies (ΔHd) computed relative to MP tabulated elemental references and competing phases, respectively. This dataset can be mined, used to train machine learning models, and rapidly and systematically expanded by optimizing more SPuDS-generated AA'BB'O6 perovskite structures using MP-compatible DFT calculations

Bare, Zachary↗

Parallel Programming in MCNP6

Monte Carlo N-Particle (MCNP)1 is a general-purpose Monte Carlo particle transport code developed by Los Alamos National Laboratory (LANL). To efficiently handle long simulations, MCNP version 6 (MCNP6) supports parallel execution using two primary programming models: • Shared-memory task-based threading using OpenMP (Open Multi-Processing), and • Distributed-memory calculations using MPI (Message Passing Interface). The OpenMP and MPI programming models enable MCNP6 to scale from desktop systems to high-performance computing (HPC) clusters, allowing users to run MCNP in one of three parallel modes: • OpenMP-only, • MPI-only, and • Hybrid (MPI + OpenMP). The choice of parallelization mode depends on the underlying computer architecture and the characteristics of the simulation problem.

97 MATHEMATICS AND COMPUTING↗

A BOUT++ extension for full annular tokamak edge MHD and turbulence simulations

For tokamak edge plasma simulation, a plasma simulation framework BOUT++ employs a dual coordinate system to simulate moderate-n and high-n plasma instability with reasonable computational cost, where n is the toroidal mode number. This coordinate system however limits the computational domain to the toroidal wedge (full torus divided into N parts in the toroidal direction) for computational efficiency and the use of flute-ordering approximation in the field solver calculating the flow potential from the vorticity which may not be valid for low-n modes. Improving numerical treatment of low-n modes is however indispensable to address simulations of low-n current-driven edge localized mode (ELM), ELM control by resonant magnetic perturbations (RMPs), edge turbulence with RMPs and so on. In this work, BOUT++ is extended to simulate the interplay between $n=0$, low-n and high-n plasma components in a full annular tokamak edge domain through hybrid modeling of the flow potential and the vorticity. Low-n modes of flow potential are calculated in an orthogonal flux surface coordinate and high-n modes in the dual coordinate system separately in Fourier space. Finally, the proposed scheme can capture an interplay between $n=1$ global modes and high-n turbulence during pedestal collapse in a full annular torus domain with a circular cross section.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗