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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 397 records · Page 22

The Precision of Product Consistency Tests with Environmental Assessment Glass

Several series of triplicate tests conducting following the ASTM C1285 product consistency test method have been performed using samples of Environmental Assessment glass in Teflon™ and steel test vessels. The results of tests with test parameters within the ranges specified in the PCT method A procedure were used to calculate repeatability and reproducibility precision statistics for tests in each type of vessel. These show the test response and test precision attained in tests conducted in Teflon™ and stainless steel test vessels are statistically indistinguishable.

36 MATERIALS SCIENCE↗

Fabricated ecosystem workshop: bridging laboratory to field science. Workshop report.

Lawrence Berkeley National Laboratory (Berkeley Lab) scientists held a workshop at the DOE BER Genomic Sciences PI meeting on the use of Fabricated Ecosystems in Washington D.C. on February 25th, 2020. Ecosystem fabrication is an approach to creating controlled microbial, soil and plant ecologies within a laboratory setting that enable discovery and dissection of environmental variables, activities, and interactions. At Berkeley Lab, we are developing two systems which span spatial and temporal scales — the EcoFAB and the EcoPOD. The participants of the workshop discussed the potential applications and challenges of using fabricated ecosystems as tools to tackle BER-relevant scientific questions. Specifically, they identified (1) research challenges that would benefit from ready access to this infrastructure (2) identified and prioritized technical challenges that currently limit these systems and (3) discussed how to use them to bridge the gap between lab and field research. To ensure that the fabricated ecosystems , in particular the larger-scale EcoPODs, are of use to as much of the BER community as possible, the workshop participants made the following recommendations: 1. Produce publicly available datasets for a set of control variables. Use for benchmarking, and assessing reproducibility between systems. 2. Implement data standards. 3. Develop/leverage nano/micro sensors and in situ root imaging. 4. Encourage the development of interdisciplinary teams to develop EcoPOD experiments. 5. Develop fabricated ecosystems with size and complexity that sits between the EcoFAB and EcoPOD to accelerate use and access.

42 ENGINEERING↗

A custom high-stability pulse generator for the test of a novel in-situ magnetic sensor developed to detect radiation damage in undulators

High-performance analog-to-digital converters (ADC) have been widely applied in many areas of science. For instance, magnetic field measurements based on the Faraday’s induction law require high-precision voltmeters to measure induced voltages. In this study in the context of free-electron lasers technology, the Magnetic Measurements Team at SLAC National Accelerator Laboratory proposed a novel in-situ radiation damage detection system (RDDS) for detecting small field variations in undulators. The system measures the flux change in a flexible printed-circuit coil attached to the magnet array during the undulator gap movement. The gap movement changes the magnetic field, which induces a voltage signal in the coil that is measured and integrated with an ADC. Although the system is capable of detecting relative flux changes better than 100 ppm, drift in the ADC’s gain or offset can cause apparent changes in the relative flux. This paper describes the first attempt to developed a high-precision verification circuit to perform ADC testing in the framework of the novel RDDS. The circuit generates a reference voltage pulse with a voltage–time integral relative precision better than 50 ppm for a few hundreds of mVs — the typical order of magnitude measured with the RDDS. The circuit’s design combines a fast and precise switch with a low-noise voltage reference. Long-term measurements allowed statistical analysis and showed that averaging the voltage–time integral of ten pulses gives the required 50 ppm stability. Moreover, reproducibility tests confirmed that the circuit’s output is invariable under small power supply instabilities and equipment shutdown. Instruments and applications designed to quantify the magnetic field by integrating voltage signals may use the pulse generator proposed in this paper for verification purposes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Tensorized Feature Spaces for Feature Explosion

In this paper 1 1 This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-000R22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan) This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-000R22725., we present a novel framework that uses tensor factorization to generate richer feature spaces for pixel classification in hyperspectral images. In particular, we assess the performance of different tensor rank decomposition methods as compared to the traditional kernel-based approaches for the hyperspectral image classification problem. We propose Orion, which takes as input a hyperspectral image tensor and a rank and outputs an enhanced feature space from the factor matrices of the decomposed tensor. Our method is a feature explosion technique that inherently maps low dimensional input space in $\mathbb{R}^{K}$ to high dimensional space in $\mathbb{R}^{R}$ , where $R\gg K$ , say in the order of 1000x, like a kernel. We show how the proposed method exploits the multi-linear structure of hyperspectral three dimensional tensor. We demonstrate the effectiveness of our method with experiments on three publicly available hyperspectral datasets with labeled pixels and compare their classification performance against traditional linear and non-linear supervised learning methods such as SVM with Linear, Polynomial, RBF kernels, and the Multi-Layer Perceptron model. Finally, we explore the relationship between the rank of the tensor decomposition and the classification accuracy using several hyperspectral datasets with ground truth.

Pasricha, Ravdeep Singh↗

Assessing VQLS for Fluid Dynamics on a Hybrid Quantum-HPC Stack

Recent advances in quantum linear solvers offer a promising direction for accelerating extreme scientific computations such as fluid dynamics. However, the deep and complex circuits required by many quantum algorithms limit their practical use on current quantum hardware. The Variational Quantum Linear Solver (VQLS) presents a viable alternative for near-term quantum devices (NISQ), and initial efforts have explored its application to select fluid dynamics problems. In this work, we evaluate the use of VQLS for canonical fluid dynamics problems, aiming to identify pathways for generalizing its implementation across a broader class of systems. We analyze the impact of various circuit ansatz and classical optimizers on solution quality and convergence behavior. Furthermore, we assess the algorithm's feasibility within a hybrid quantum–high-performance computing (HPC) framework by porting it to QFw, a state-of-the-art quantum-HPC software stack. 11This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US DOE under Contract No. DE-AC05-00OR22725.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗

Understanding Interactive and Reproducible Computing With Jupyter Tools at Facilities

Increasingly Jupyter tools are being adopted and incorporated into High Performance Computing (HPC) and scientific user facilities. Adopting Jupyter tools enables more interactive and reproducible computational work at facilities across data life cycles. As the volume, variety, and scope of data grow, scientists need to be able to analyze and share results in user friendly ways. Human-centered research highlights design challenges around computational notebooks, and our qualitative user study shifts focus to better characterize how Jupyter tools are being used in HPC and science user facilities today. We conducted twenty-nine interviews, and obtained 103 survey responses from NERSC Jupyter users, to better understand the increasing role of interactive computing tools in DOE sponsored scientific work. We examine a range of issues that emerge using and supporting Jupyter in HPC ecosystems, including: how Jupyter is being used by scientists in HPC and user facility ecosystems; how facilities are purposefully supporting Jupyter in their ecosystems; feedback NERSC users have about the facility’s deployment, and, discuss features NERSC indicated would be helpful. We offer a variety of takeaways for staff supporting Jupyter at facilities, Project Jupyter and related open source communities, and funding agencies supporting interactive computing work.

97 MATHEMATICS AND COMPUTING↗

Bridging the length scales on mechanical property evaluation (Final Report)

The development of small-scale mechanical testing in combination with microstructural investigation is of great interest to the nuclear materials community for both materials development and monitoring applications. Dramatically reducing the sample sizes to reduce radioactivity and obtaining mechanical properties of irradiated samples is truly intriguing. Moreover, such studies promise a range of benefits including cost reduction, fundamental insight in structure-property relationships, increased statistics on less sample material, and reinvestigation of prior irradiated and tested reactor samples while simultaneously enabling the generation of mechanical test data on ion beam irradiated materials with limited penetration depths. Small scale materials testing on sub-sized samples has been studied for several decades, though it has only been after the development of micro-testing based on Focused Ion Beam (FIB) sample manufacturing in that orders of magnitude smaller samples could really be investigated in a quantitative manner. In recent years, small scale mechanical testing techniques at a number of length scales has been developed for both unirradiated and irradiated (ion and neutron) materials. Technological advances made in this field have enabled ex-situ and in-situ transmission electron microscopy (TEM) and scanning electron microscopy (SEM) examination, thus leading to more accurate measurements as well as additional mechanistic information. A recent review of the benefits of these techniques show that these techniques are at a stage to tackle multi-scale ranges of materials investigations and can be utilized to obtain fundamental science-based understanding of nuclear materials. Considering the tremendous advances made, one can see how small-scale mechanical testing techniques combined with modeling can enable true small scale to bulk scale mechanical property correlations. However, for the engineering community to adapt this approach fully, one needs to demonstrate that a) that these techniques can produce results with high fidelity and reproducibility, b) generate engineering stress-strain data that one can utilize to understand bulk behavior, and c) generate new insight into relevant phenomena fostering the true understanding of radiation damage and microstructure in materials for nuclear applications. It is the objective of this proposal to bridge the length scale between macro- and micro- scale mechanical testing of unirradiated and irradiated materials. This involves the development and demonstration of procedures for multi-scale mechanical testing that enable high fidelity reproducibility of data and the generation bulk property data from small-scale mechanical tests. Through this, the proposal aims to enhance the confidence in the obtained data at the smaller length scales and enhance the insight provided from these techniques for bulk scale applications on both unirradiated and irradiated materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

WISEA J041451.67-585456.7 and WISEA J181006.18-101000.5: The First Extreme T-type Subdwarfs?

We present the discoveries of WISEA J041451.67−585456.7 and WISEA J181006.18−101000.5, two low-temperature (1200–1400 K), high proper motion T-type subdwarfs. Both objects were discovered via their high proper motion (>0farcs5 yr(exp -1)); WISEA J181006.18−101000.5 as part of the NEOWISE proper motion survey and WISEA J041451.67−585456.7 as part of the citizen science project Backyard Worlds; Planet 9. We have confirmed both as brown dwarfs with follow-up near-infrared spectroscopy. Their spectra and near-infrared colors are unique among known brown dwarfs, with some colors consistent with L-type brown dwarfs and other colors resembling those of the latest-type T dwarfs. While no forward model consistently reproduces the features seen in their near-infrared spectra, the closest matches suggest very low metallicities ([Fe/H] ≼ −1), making these objects likely the first examples of extreme subdwarfs of the T spectral class (esdT). WISEA J041451.67−585456.7 and WISEA J181006.18−101000.5 are found to be part of a small population of objects that occupy the “substellar transition zone,” and have the lowest masses and effective temperatures of all objects in this group.

T subdwarfs↗

Evidence for the 3D Radiative Effects of Boundary-Layer Clouds From Observations of Direct and Diffuse Surface Solar Fluxes

Numerical experiments have revealed the importance of horizontal transport of light in the presence of clouds (“3D effects”), with consequences for climate, weather, and solar resource availability predictions. Yet, analysis of 3D effects from observations remain sparse because of the difficulty to isolate the effect of horizontal transport in radiation measurements. In this study, we provide observational evidence for 3D effects based on the direct-diffuse partition of surface solar fluxes. It is compared to outputs from the ecRad radiative transfer scheme run on retrieved cloud profiles. Furthermore, the direct-beam calculation takes careful account of the field-of-view of the pyrheliometer to ensure consistency between observed and modeled direct fluxes. Only the solver that accounts for 3D effects is able to reproduce the observed mean direct-diffuse partition as a function of solar zenith angle and cloud cover, in particular at large solar zenith angles where cloud sides intercept most of the direct beam.

54 ENVIRONMENTAL SCIENCES↗

Thermal properties of the metallic delafossite PdCo⁢O 2 : A combined experimental and first-principles study

Metallic delafossite materials (e.g., PdCo⁢O 2 , PtCo⁢O 2 ), have attracted much recent attention due to record-high oxide conductivities, the origins of which remain unclear. Relatively little attention has been paid to their related thermal properties, however. Here, we address this via wide temperature range experimental studies of the crystal structure, thermal expansion, and specific heat of single-crystal PdCo⁢O 2 , combined with density-functional theory (DFT) calculations of the electronic and phononic densities of states, and thus thermal properties. PdCo⁢O 2 is shown to retain the $R\bar{3}m$ space group from 12 to 1000 K, exhibiting a- and c-axis thermal expansion in good quantitative agreement with DFT-based lattice dynamics calculations. The Co-O bond lengths additionally elucidate the stability of the low-spin state of the nominally Co 3+ ions, which is a notable difference between the edge-shared Co-O octahedra in PdCo⁢O 2 and the corner-shared octahedra in Co-based perovskites. Measurements of specific heat from 1.9 to 400 K provide accurate values for the Debye temperature and Sommerfeld coefficient, the phononic part being describable via a combined Debye-Einstein approach (accounting for high-frequency oxygen-related optical phonons), with excess intermediate-temperature specific heat due to a prominent low-energy peak in the phonon density of states. Most significantly, all electronic and phononic contributions to the specific heat are shown to be remarkably closely reproduced by DFT-based calculations, establishing quantitative understanding of key thermal properties of the metallic delafossite PdCo⁢O 2 .

36 MATERIALS SCIENCE↗

Hierarchical Testing of a Hybrid Machine Learning‐Physics Global Atmosphere Model

Machine learning (ML)-based models have demonstrated high skill and computational efficiency, often outperforming conventional physics-based models in weather and subseasonal predictions. While prior studies have assessed their fidelity in capturing synoptic-scale atmospheric dynamics, their performance across timescales and under out-of-distribution forcing, such as +3K or +4K uniform-warming forcings, and the sources of biases remain elusive, to establish the model's reliability for Earth science. Here, we design three sets of experiments targeting synoptic-scale phenomena, interannual variability, and out-of-distribution uniform-warming forcings. We evaluate the Neural General Circulation Model (NeuralGCM), a hybrid model integrating a dynamical core with ML-based component, against observations and physics-based Earth system models (ESMs). At the synoptic scale, NeuralGCM captures the evolution and propagation of extratropical cyclones with performance comparable to ESMs. At the interannual scale, when forced by El Niño-Southern Oscillation sea surface temperature (SST) anomalies, NeuralGCM successfully reproduces associated teleconnection patterns but exhibits deficiencies in capturing nonlinear response. Under out-of-distribution uniform-warming forcings, NeuralGCM simulates similar responses in global-average temperature and precipitation and reproduces large-scale tropospheric circulation features similar to those in ESMs. Notable weaknesses include overestimating the tracks and spatial extent of extratropical cyclones, biases in the teleconnected wave train triggered by tropical SST anomalies, and differences in upper-level warming and stratospheric circulation responses to SST warming compared to physics-based ESMs. The causes of these weaknesses were explored. Despite the noted weaknesses, NeuralGCM reproduces responses across experiments reasonably and performs comparably to ESMs. By integrating a dynamical core with ML, NeuralGCM shows potential for developing ML-based ESMs.

global warming↗

Roadmap on multiscale materials modeling

Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingly, for quantitative predictions that can be used as part of a design tool in full partnership with experimental synthesis and characterization. Modeling and simulation is the essential bridge from good science to good engineering, spanning from fundamental understanding of materials behavior to deliberate design of new materials technologies leveraging new properties and processes. This Roadmap presents a broad overview of the extensive impact computational modeling has had in materials science in the past few decades, and offers focused perspectives on where the path forward lies as this rapidly expanding field evolves to meet the challenges of the next few decades. The Roadmap offers perspectives on advances within disciplines as diverse as phase field methods to model mesoscale behavior and molecular dynamics methods to deduce the fundamental atomic-scale dynamical processes governing materials response, to the challenges involved in the interdisciplinary research that tackles complex materials problems where the governing phenomena span different scales of materials behavior requiring multiscale approaches. The shift from understanding fundamental materials behavior to development of quantitative approaches to explain and predict experimental observations requires advances in the methods and practice in simulations for reproducibility and reliability, and interacting with a computational ecosystem that integrates new theory development, innovative applications, and an increasingly integrated software and computational infrastructure that takes advantage of the increasingly powerful computational methods and computing hardware.

36 MATERIALS SCIENCE↗

Simulation of the photodetachment spectra of the nitrate anion (NO 3 ₋ ) in the B ~ 2 E' energy range and non-adiabatic electronic population dynamics of NO 3

The photodetachment spectrum of the nitrate anion (NO 3 ₋ ) in the energy range of the NO 3 second excited state is simulated from first principles using quantum wave packet dynamics. The prediction at 10 K and 435 K relies on the use of an accurate full-dimensional fully coupled five state diabatic potential model utilizing an artificial neural network. The ability of this model to reproduce experimental spectra was demonstrated recently for the lower energy range. Analysis of the spectra indicates a weaker Jahn–Teller coupling compared to the first excited state. The detailed non-adiabatic dynamics is studied by computing the population dynamics. An ultra-fast non-statistical radiationless decay is found only among the Jahn–Teller components, which is followed by a slow statistical non-radiative decay among the different state manifolds. The latter is reproduced perfectly by a simple first order kinetics model. The dynamics in the second excited state is not affected by the presence of a conical intersection with the first excited state manifold.

36 MATERIALS SCIENCE↗

Sample shape and boundary dependence of measured transverse thermal properties

In spite of increased interest in thermal Hall measurements for the analysis of insulating quantum materials, there remains large uncertainty in such measurements due to contact misalignment. In this paper, we propose that sample geometry and uncertain boundary conditions provide an additional source of uncertainty in the measurement of $D_{xy}$ or $κ_{xy}$. By running simple simulations in an open source finite-element solver, we demonstrate that measured $D_{xy}$ can be changed by a non-negligible fraction in samples with similar width and length. This geometric corrective factor depends on the distinction between a uniform heat flow and constant temperature boundary couplings to a bath. Sample geometry and boundary conditions can be accounted for through simulation or by using rectangular samples to make thermal Hall measurements more reliable and reproducible. Finally, we detail a contactless optical method for measuring $D_{xy}$ based on an existing photothermal microscope technique. This method is insensitive to the longitudinal diffusivity pollution caused by contact misalignment.

36 MATERIALS SCIENCE↗

Accurate localization of Kosterlitz-Thouless-type quantum phase transitions for one-dimensional spinless fermions

We investigate the charge-density wave (CDW) transition for one-dimensional spinless fermions at half band filling with nearest-neighbor electron transfer amplitude t and interaction V. The model is equivalent to the anisotropic XXZ Heisenberg model for which the Bethe Ansatz provides an exact solution. For V>V c =2t, the CDW order parameter and the single-particle gap are finite but exponentially small, as is characteristic for a Kosterlitz-Thouless transition. It is notoriously difficult to locate such infinite-order phase transitions in the phase diagram using approximate analytical and numerical approaches. Second-order Hartree-Fock theory is qualitatively applicable for all interaction strengths, and predicts the CDW transition to occur at V$^{(2)}_{c,2}$≈1.5t. Second-order Hartree Fock theory is almost variational because the density of quasiparticle excitations is small. We apply the density-matrix renormalization group (DMRG) for periodic boundary conditions for system sizes up to 514 sites, which permits a reliable extrapolation of all physical quantities to the thermodynamic limit, apart from the critical region. We investigate the ground-state energy, the gap, the order parameter, the momentum distribution, the quasiparticle density, and the density-density correlation function to locate V c from the DMRG data. In conclusion, tracing the breakdown of the Luttinger liquid and the peak in the quasiparticle density at the band edge permits us to reproduce V c with an accuracy of one percent.

1-dimensional spin chains↗

Instrumentation and methodology for quantifying GFP fluorescence in intact plant organs

The General Fluorescence Plant Meter (GFP-Meter) is a portable spectrofluorometer that utilizes a fiber-optic cable and a leaf clip to gather spectrofluorescence data. In contrast to traditional analytical systems, this instrument allows for the rapid detection and fluorescence measurement of proteins under field conditions with no damage to plant tissue. Here we discuss the methodology of gathering and standardizing spectrofluorescence data from tobacco and canola plants expressing GFP. Furthermore, we demonstrate the accuracy and effectiveness of the GFP-Meter. We first compared GFP fluorescence measurements taken by the GFP-Meter to those taken by a standard laboratory-based spectrofluorometer, the FluoroMax-2. Spectrofluorescence measurements were taken from the same location on intact leaves. When these measurements were tested by simple linear regression analysis, we found that there was a positive functional relationship between instruments. Finally, to exhibit that the GFP-Meter recorded accurate measurements over a span of time, we completed a time-course analysis of GFP fluorescence measurements. We found that only initial measurements were accurate; however, subsequent measurements could be used for qualitative purposes.

Evaluation Studies↗

Spatial and Temporal Variability of Trace Gas Columns Derived from WRF/Chem Regional Model Output: Planning for Geostationary Observations of Atmospheric Composition

We quantify both the spatial and temporal variability of column integrated O3, NO2, CO, SO2, and HCHO over the Baltimore / Washington, DC area using output from the Weather Research and Forecasting model with on-line chemistry (WRF/Chem) for the entire month of July 2011, coinciding with the first deployment of the NASA Earth Venture program mission Deriving Information on Surface conditions from Column and Vertically Resolved Observations Relevant to Air Quality (DISCOVER-AQ). Using structure function analyses, we find that the model reproduces the spatial variability observed during the campaign reasonably well, especially for O3. The Tropospheric Emissions: Monitoring of Pollution (TEMPO) instrument will be the first NASA mission to make atmospheric composition observations from geostationary orbit and partially fulfills the goals of the Geostationary Coastal and Air Pollution Events (GEO-CAPE) mission. We relate the simulated variability to the precision requirements defined by the science traceability matrices of these space-borne missions. Results for O3 from 0- 2 km altitude indicate that the TEMPO instrument would be able to observe O3 air quality events over the Mid-Atlantic area, even on days when the violations of the air quality standard are not widespread. The results further indicated that horizontal gradients in CO from 0-2 km would be observable over moderate distances (≥ 20 km). The spatial and temporal results for tropospheric column NO2 indicate that TEMPO would be able to observe not only the large urban plumes at times of peak production, but also the weaker gradients between rush hours. This suggests that the proposed spatial and temporal resolutions for these satellites as well as their prospective precision requirements are sufficient to answer the science questions they are tasked to address.

TEMPO↗

Reproducible benchmark for the SNAP 8 experimental reactor at dry conditions

Here, this work provides fully reproducible benchmark models of the Systems for Nuclear Auxiliary Power (SNAP) 8 Experimental Reactor. Validation benchmarks of the criticality configuration experiments under dry conditions with no coolant are presented. In addition, relevant reactivity worth experiments, and measurement of power distributions are validated and presented here. Discrepancies between modeled and experimental results are at most 110 pcm for fuel and poison worths, and critical configurations that do not manipulate control elements are within 50 pcm. Larger discrepancies found in reflector element worth experiments are due to experimental methodology which was noted as being simplified due to limited calculational capabilities at the time, while discrepancy in the control element manipulated critical configuration is due the absence of structural components for modeling simplification. Power distributions closely follow what was observed in experiment with expected peaking in reflecting elements. All models are well documented with cited references describing and justifying assumptions, simplifications, and adjustments to reproduce the models with any nuclear safety codes; model inputs and outputs are stored in the snapReactors GitHub repository.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗