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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 577 records · Page 32

MatRIS: Addressing the Challenges for Portability and Heterogeneity Using Tasking for Matrix Decomposition (Cholesky)

The ubiquitous in-node heterogeneity of HPC and cloud computing platforms makes software portability and performance optimization extremely challenging. Described here, the MatRIS multilevel math library abstraction framework employs tasking to alleviate these difficulties. MatRIS includes the IRIS task-based runtime on the bottom level and exposes different layers of abstraction to render algorithms architecturally agnostic. MatRIS ensures the decomposition and creation of tasks that represent the necessary encapsulation of the optimized kernels from both vendor and open-source math libraries. Once built, MatRIS can select different combinations of accelerators at runtime, making it portable even on diverse heterogeneous architectures. By leveraging the IRIS runtime’s features for managing heterogeneity, MatRIS deploys algorithms that remove the need to specify orchestration and data transfer. This study describes how the serial task abstraction of a tiled Cholesky factorization is made portable and scalable in the case of multi-device and multi-vendor heterogeneity on a node with NVIDIA and AMD GPUs by using MatRIS. First, we demonstrate that Cholesky in MatRIS provides multi-GPU scalability that offers competitive performance versus cuSolverMG. Then, we present the challenges and opportunities for heterogeneous execution.

Monil, M. A. H.↗

Thermo-Fluid Modeling of Selective Laser Melting: Single-Track Formation Incorporating Metallic Powder

Selective laser melting (SLM) utilizes a laser source to melt and fuse metallic particles to form dense solid parts. Since molten metals have surface tension gradients, the thermo-capillary effect becomes a driving force of melt flow, which will subsequently determine the molten/solidified track as well as the build surface morphology. In this study, a 3D volume of fluid model has been developed to simulate heat transfer and fluid dynamic during single-track laser scanning. A sequential powder addition algorithm is applied to obtain random powder distribution over a thick substrate. Temperature-dependent thermo-physical properties of Ti-6Al-4V are used to define the material, and a volumetric heat source is included as an approximation to laser irradiation. As a result of continuous melting and solidifying, the thermal behavior, the molten metal flow and the free surface formation can be numerically analyzed. In addition, a two-layer simulation has been carried out to study the interlayer bonding. Simulations results are compared with SLM experiments using the single-track morphology acquired by white-light interferometry. The melt pool widths obtained from simulations are in good agreement with the measured single-track widths. On the other hand, it is observed that single tracks formed in SLM have an elevated bead height, which is not realized numerically.

36 MATERIALS SCIENCE↗

Radical Thermometers, Thermochemistry, and Photoelectron Spectra: A Photoelectron Photoion Coincidence Spectroscopy Study of the Methyl Peroxy Radical

In this study, we investigated the simplest alkylperoxy radical, CH 3 OO, formed by reacting photolytically generated CH 3 radicals with O 2 , using the new combustion reactions followed by photoelectron photoion coincidence (CRF-PEPICO) apparatus at the Swiss Light Source. Modeling the experimental photoion mass-selected threshold photoelectron spectrum using Franck–Condon simulations including transitions to triplet and singlet cationic states yielded the adiabatic ionization energy of 10.265 ± 0.025 eV. Dissociative photoionization of CH 3 OO generates the CH 3 + fragment ion at the appearance energy of 11.164 ± 0.010 eV. Combining these two values with Δ f H 0K °(CH 3 ) yields Δ f H 0K °(CH 3 OO) = 22.06 ± 0.97 kJ mol –1 , reducing the uncertainty of the previously determined value by a factor of 5. Lastly, statistical simulation of the CH 3 OO breakdown diagram provides a molecular thermometer of the free radical’s internal temperature, which we measured to be 330 ± 30 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optical recognition of constructs using hyperspectral imaging and detection (ORCHID)

Abstract Challenges to deep sample imaging have necessitated the development of special techniques such as spatially offset optical spectroscopy to collect signals that have travelled through several layers of tissue. However, these techniques provide only spectral information in one dimension (i.e., depth). Here, we describe a general and practical method, referred to as Optical Recognition of Constructs Using Hyperspectral Imaging and Detection (ORCHID). The sensing strategy integrates (1) the spatial offset detection concept by computationally binning 2D optical data associated with digital offsets based on selected radial pixel distances from the excitation source; (2) hyperspectral imaging using tunable filter; and (3) digital image binding and collation. ORCHID is a versatile modality that is designed to collect optical signals deep inside samples across three spatial (X, Y, Z) as well as spectral dimensions. The ORCHID method is applicable to various optical techniques that exhibit narrow-band structures, from Raman scattering to quantum dot luminescence. Samples containing surface-enhanced Raman scattering (SERS)-active gold nanostar probes and quantum dots embedded in gel were used to show a proof of principle for the ORCHID concept. The resulting hyperspectral data cube is shown to spatially locate target emitting nanoparticle volumes and provide spectral information for in-depth 3D imaging.

47 OTHER INSTRUMENTATION↗

Strategies for breaking molecular scaling relationships for the electrochemical CO 2 reduction reaction

The electrocatalytic CO 2 reduction reaction (CO 2 RR) is a promising strategy for converting CO 2 to fuels and value-added chemicals using renewable energy sources. Molecular electrocatalysts show promise for the selective conversion of CO 2 to single products with catalytic activity that can be tuned through synthetic structure modifications. However, for the CO 2 RR by traditional molecular catalysts, beneficial decreases in overpotentials are usually correlated with detrimental decreases in catalytic activity. This correlation is sometimes referred to as a “molecular scaling relationship”. Overcoming this inverse correlation between activity and effective overpotential remains a challenge when designing new, efficient molecular catalyst systems. Here, in this perspective, we discuss some of the concepts that give rise to the molecular scaling relationships in the CO 2 RR by molecular catalysts. We then provide an overview of some reported strategies from the last decade for breaking these scaling relationships. We end by discussing strategies and progress in our own research designing efficient molecular catalysts with redox-active ligands that show high activity at low effective overpotentials for the CO 2 RR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PESSTO: survey description and products from the first data release by the Public ESO Spectroscopic Survey of Transient Objects

Context. The Public European Southern Observatory Spectroscopic Survey of Transient Objects (PESSTO) began as a public spectroscopic survey in April 2012. PESSTO classifies transients from publicly available sources and wide-field surveys, and selects science targets for detailed spectroscopic and photometric follow-up. PESSTO runs for nine months of the year, January - April and August - December inclusive, and typically has allocations of 10 nights per month. Aims. We describe the data reduction strategy and data products that are publicly available through the ESO archive as the Spectroscopic Survey data release 1 (SSDR1). Methods. PESSTO uses the New Technology Telescope with the instruments EFOSC2 and SOFI to provide optical and NIR spectroscopy and imaging. We target supernovae and optical transients brighter than 20.5m for classification. Science targets are selected for follow-up based on the PESSTO science goal of extending knowledge of the extremes of the supernova population. We use standard EFOSC2 set-ups providing spectra with resolutions of 13-18 Å between 3345-9995 Å. A subset of the brighter science targets are selected for SOFI spectroscopy with the blue and red grisms (0.935-2.53 μm and resolutions 23-33 Å) and imaging with broadband JHKs filters. Results. This first data release (SSDR1) contains flux calibrated spectra from the first year (April 2012-2013). A total of 221 confirmed supernovae were classified, and we released calibrated optical spectra and classifications publicly within 24 h of the data being taken (via WISeREP). The data in SSDR1 replace those released spectra. They have more reliable and quantifiable flux calibrations, correction for telluric absorption, and are made available in standard ESO Phase 3 formats. We estimate the absolute accuracy of the flux calibrations for EFOSC2 across the whole survey in SSDR1 to be typically ~15%, although a number of spectra will have less reliable absolute flux calibration because of weather and slit losses. Acquisition images for each spectrum are available which, in principle, can allow the user to refine the absolute flux calibration. The standard NIR reduction process does not produce high accuracy absolute spectrophotometry but synthetic photometry with accompanying JHKs imaging can improve this. Whenever possible, reduced SOFI images are provided to allow this. Conclusions. Future data releases will focus on improving the automated flux calibration of the data products. The rapid turnaround between discovery and classification and access to reliable pipeline processed data products has allowed early science papers in the first few months of the survey.

79 ASTRONOMY AND ASTROPHYSICS↗

Ultrafast spectroscopic studies of vibrational energy transfer in energetic materials

Shock-induced detonation is a key property of energetic materials (EM) that remains empirically understood. One proposed mechanism of shock-initiation in EM is “phonon up-pumping” to initiate chemical reactions, where excitation of lattice phonon modes rapidly transfers energy into intramolecular vibrations, ultimately resulting in the breaking of chemical bonds. We are developing novel ultrafast laser spectroscopy techniques to study vibrational energy transfer from phonon modes to intramolecular vibrations (phonon up-pumping), as well as competing energy transfer pathways from intramolecular vibrations to phonon modes (vibrational cooling). Through combinations of plasma- generated supercontinuum infrared, tunable near- and mid-infrared, and terahertz pulses in pump-probe spectroscopy, supplemented with ab inito simulations, we can explore the energy transfer processes on a sub-picosecond time scale to elucidate vibrational energy transfer pathways and lifetimes in EM. In this work, we highlight recent progress, including the spectral and temporal characteristics of the infrared and THz sources as well as preliminary results on select EM.

36 MATERIALS SCIENCE↗

Fluid and gyrokinetic turbulence in open field-line, helical plasmas

Two-fluid Braginskii codes have simulated open-field line turbulence for over a decade, and only recently, it has become possible to study these systems with continuum gyrokinetic codes. This work presents a first-of-its-kind comparison between fluid and (long-wavelength) gyrokinetic models in open field-lines, using the GDB and Gkeyll codes to simulate interchange turbulence in the Helimak device at the University of Texas [T. N. Bernard et al., Phys. Plasmas 26, 042301 (2019)]. Partial agreement is attained in a number of diagnostic channels when the GDB sources and sheath boundary conditions (BCs) are selected carefully, especially the heat-flux BCs that can drastically alter the temperature. The radial profile of the fluctuation levels is qualitatively similar and quantitatively comparable on the low-field side, although statistics such as moments of the probability density function and the high-frequency spectrum show greater differences. This comparison indicates areas for future improvement in both simulations, such as sheath BCs, and improvements in GDB like particle conservation and spatially varying thermal conductivity, in order to achieve better fluid-gyrokinetic agreement and increase fidelity when simulating experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Characterization of Agfa Structurix series D4 and D3sc x-ray films in the 0.7–4.6 keV energy range

X-ray films remain a key asset for high-resolution x-ray spectral imaging in high-energy-density experiments conducted at the National Ignition Facility (NIF). The soft x-ray Opacity Spectrometer (OpSpec) fielded at the NIF has an elliptically shaped crystal design that measures x rays in the 900–2100 eV range and currently uses an image plate as the detecting medium. However, Agfa D4 and D3sc x-ray films’ higher spatial resolution provides increased spectral resolution to the data over the IP-TR image plates, driving the desire for regular use of x-ray film as a detecting medium. The calibration of Agfa D4 x-ray film for use in the OpSpec is communicated here. These calibration efforts are vital to the accuracy of the NIF opacity measurements and are conducted in a previously un-studied x-ray energy range under a new film development protocol required by NIF. The absolute response of Agfa D4 x-ray film from 705 to 4620 eV has been measured using the Nevada National Security Site Manson x-ray source. A broader range of energies was selected to compare results with previously published data. The measurements were taken using selected anodes, filters, and applied voltages to produce well-defined energy lines.

Dutra, E. C. (ORCID:0000000167649195)↗

Low Mutation Rate and Atypical Mutation Spectrum in Prasinoderma coloniale : Insights From an Early Diverging Green Lineage

Mutations are the ultimate source of genetic diversity on which natural selection and genetic drift act, playing a crucial role in evolution and long-term adaptation. At the molecular level, the spontaneous mutation rate (µ), defined as the number of mutations per base per generation, thus determines the adaptive potential of a species. Through a mutation accumulation experiment, we estimate the mutation rate and spectrum in Prasinoderma coloniale, a phytoplankton species from an early-branching lineage within the Archaeplastida, characterized by an unusually high genomic guanine-cytosine (GC) content (69.8%). We find that P. coloniale has a very low total mutation rate of µ = 2.00 × 10 -10 . The insertion–deletion mutation rate is almost 5 times lesser than the single nucleotide mutation rate with µ ID = 3.40 × 10 -11 and µ SNM = 1.62 × 10 -10 . Prasinoderma coloniale also exhibits an atypical mutational spectrum: While essentially all other eukaryotes show a bias toward GC to AT mutations, no evidence of this AT-bias is observed in P. coloniale. Since cytosine methylation is known to be mutagenic, we hypothesized that this may result from an absence of C-methylation. Surprisingly, we found high levels of C-methylation (14% in 5mC, 25% in 5mCG contexts). Methylated cytosines did not show increased mutation rates compared with unmethylated ones, not supporting the prevailing notion that C-methylation universally leads to higher mutation rates. Overall, P. coloniale combines a GC-rich genome with a low mutation rate and original mutation spectrum, suggesting the almost universal AT-bias may not have been present in the ancestor of the green lineage.

59 BASIC BIOLOGICAL SCIENCES↗

The DESI Early Data Release white dwarf catalogue

The Early Data Release (EDR) of the Dark Energy Spectroscopic Instrument (DESI) comprises spectroscopy obtained from 2020 December 14 to 2021 June 10. White dwarfs were targeted by DESI both as calibration sources and as science targets and were selected based on Gaia photometry and astrometry. Here, we present the DESI EDR white dwarf catalogue, which includes 2706 spectroscopically confirmed white dwarfs of which approximately 60 per cent have been spectroscopically observed for the first time, as well as 66 white dwarf binary systems. We provide spectral classifications for all white dwarfs, and discuss their distribution within the Gaia Hertzsprung–Russell diagram. We provide atmospheric parameters derived from spectroscopic and photometric fits for white dwarfs with pure hydrogen or helium photospheres, a mixture of those two, and white dwarfs displaying carbon features in their spectra. We also discuss the less abundant systems in the sample, such as those with magnetic fields, and cataclysmic variables. The DESI EDR white dwarf sample is significantly less biased than the sample observed by the Sloan Digital Sky Survey, which is skewed to bluer and therefore hotter white dwarfs, making DESI more complete and suitable for performing statistical studies of white dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

The Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) Activity for Continental Shallow Convection

The U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) user facility recently initiated the Large-Eddy Simulation (LES) ARM Symbiotic Simulation and Observation (LASSO) activity focused on shallow convection at ARM’s Southern Great Plains (SGP) atmospheric observatory in Oklahoma. LASSO is designed to overcome an oft-shared difficulty of bridging the gap from point-based measurements to scales relevant for model parameterization development, and it provides an approach to add value to observations through modeling. LASSO is envisioned to be useful to modelers, theoreticians, and observationalists needing information relevant to cloud processes. LASSO does so by combining a suite of observations, LES inputs and outputs, diagnostics, and skill scores into data bundles that are freely available, and by simplifying user access to the data to speed scientific inquiry. The combination of relevant observations with observationally constrained LES output provides detail that gives context to the observations by showing physically consistent connections between processes based on the simulated state. A unique approach for LASSO is the generation of a library of cases for days with shallow convection combined with an ensemble of LES for each case. The library enables researchers to move beyond the single-case-study approach typical of LES research. The ensemble members are produced using a selection of different large-scale forcing sources and spatial scales. Since large-scale forcing is one of the most uncertain aspects of generating the LES, the ensemble informs users about potential uncertainty for each date and increases the probability of having an accurate forcing for each case.

54 ENVIRONMENTAL SCIENCES↗

Relationship between sugarcane culm and leaf biomass composition and saccharification efficiency

Background: Lignocellulosic biomass is recognized as a promising renewable feedstock for the production of biofuels. However, current methods for converting biomass into fermentable sugars are considered too expensive and inefficient due to the recalcitrance of the secondary cell wall. Biomass composition can be modified to create varieties that are efficiently broken down to release cell wall sugars. This study focused on identifying the key biomass components influencing plant cell wall recalcitrance that can be targeted for selection in sugarcane, an important and abundant source of biomass. Results: Biomass composition and the amount of glucan converted into glucose after saccharification were measured in leaf and culm tissues from seven sugarcane genotypes varying in fiber composition after no pretreatment and dilute acid, hydrothermal and ionic liquid pretreatments. In extractives-free sugarcane leaf and culm tissue, glucan, xylan, acid-insoluble lignin (AIL) and acid-soluble lignin (ASL) ranged from 20 to 32%, 15% to 21%, 14% to 20% and 2% to 4%, respectively. The ratio of syringyl (S) to guaiacyl (G) content in the lignin ranged from 1.5 to 2.2 in the culm and from 0.65 to 1.1 in the leaf. Hydrothermal and dilute acid pretreatments predominantly reduced xylan content, while the ionic liquid (IL) pretreatment targeted AIL reduction. The amount of glucan converted into glucose after 26 h of pre-saccharification was highest after IL pretreatment (42% in culm and 63.5% in leaf) compared to the other pretreatments. Additionally, glucan conversion in leaf tissues was approximately 1.5-fold of that in culm tissues. Percent glucan conversion varied between genotypes but there was no genotype that was superior to all others across the pretreatment groups. Path analysis revealed that S/G ratio, AIL and xylan had the strongest negative associations with percent glucan conversion, while ASL and glucan content had strong positive influences. Conclusion: To improve saccharification efficiency of lignocellulosic biomass, breeders should focus on reducing S/G ratio, xylan and AIL content and increasing ASL and glucan content. This will be key for the development of sugarcane varieties for bioenergy uses.

09 BIOMASS FUELS↗

Gamma-Ray Simulated Spectrum Deconvolution of a LaBr₃ 1-in. x 1-in. Scintillator for Nondestructive ATR Fuel Burnup On-Site Predictions

A deconvolution method for a LaBr₃ 1"x1" detector for nondestructive Advanced Test Reactor (ATR) fuel burnup applications was developed. The method consisted of obtaining the detector response function, applying a deconvolution algorithm to 1”x1” LaBr₃ simulated, data along with evaluating the effects that deconvolution have on nondestructively determining ATR fuel burnup. The simulated response function of the detector was obtained using MCNPX as well with experimental data. The Maximum-Likelihood Expectation Maximization (MLEM) deconvolution algorithm was selected to enhance one-isotope source-simulated and fuel- simulated spectra. The final evaluation of the study consisted of measuring the performance of the fuel burnup calibration curve for the convoluted and deconvoluted cases. The methodology was developed in order to help design a reliable, high resolution, rugged and robust detection system for the ATR fuel canal capable of collecting high performance data for model validation, along with a system that can calculate burnup and using experimental scintillator detector data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Toward real-time quantum imaging with a single pixel camera

In this paper, we present a workbench for the study of real-time quantum imaging by measuring the frame-by-frame quantum noise reduction of multi-spatial-mode twin beams generated by four wave mixing in Rb vapor. Exploiting the multiple spatial modes of this squeezed light source, we utilize spatial light modulators to selectively pass macropixels of quantum correlated modes from each of the twin beams to a high quantum efficiency balanced detector. Finally, in low-light-level imaging applications, the ability to measure the quantum correlations between individual spatial modes and macropixels of spatial modes with a single pixel camera will facilitate compressive quantum imaging with sensitivity below the photon shot noise limit.

47 OTHER INSTRUMENTATION↗

Methodology for Sensitivity and Uncertainty-Based Criticality Safety Validation

Monte Carlo radiation transport software is used extensively for determining the effective multiplication factor k of fissionable systems towards assessing the criticality safety of operations. Understanding the predictive capability of the Monte Carlo software and nuclear data libraries for calculations of specific applications is vital towards making these assessments. Recently, sensitivity and uncertainty (S/U) methods have been developed for this purpose. A computational tool has been developed that uses the S/U methods with MCNP6 to select critical experiment benchmarks that have similar sources of computational bias, and extreme value theory is then used to determine suitable and conservative calculational margins. The S/U techniques are then used to perform nuclear data adjustments, which are then used to determine a suitable margin of subcriticality from cross section uncertainties. This document gives an overview of the theory of S/U methods used for criticality safety validation. First an overview is given for using the sensitivity coefficients and nuclear co variance data towards determining neutronic similarity factors is then discussed. Next, the extreme value theory (EVT) to determine a calculational margin is given along with how the similarity factors are used in the analysis. Then, the Generalized Linear Least Squares (GLLS) method for performing data adjustment and how that method is used to reject benchmarks and compute adjusted nuclear data uncertainties in k are discussed. Last, a discussion of the margin of subcriticality is given along with how to apply of the GLLS data adjustment methods to quantify the effect of nuclear data variability on k.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Advanced Drying Process for Lower Manufacturing Cost of Electrodes

For this Vehicle Technologies Incubator/Energy Storage R&D topic, Lambda Technologies teamed with Navitas Systems and proposed a new advanced drying process that promised a 5X reduction in electrode drying time and significant reduction in the cost of large format lithium batteries used in PEV's. The operating principle of the proposed process was to use penetrating radiant energy source Variable Frequency Microwaves (VFM), that are selectively absorbed by the polar water or solvent molecules instantly in the entire volume of the electrode. The solvent molecules are thus driven out of the electrode thickness making the process more efficient and much faster than convective drying method. To evaluate the Advanced Drying Process (ADP) a hybrid prototype system utilizing VFM and hot air flow was designed and fabricated. While VFM drives the solvent out of the electrode thickness, the hot air flow exhausts the solvent vapors out of the chamber. The drying results from this prototype were very encouraging. For water based anodes there is a 5X drying advantage (time & length of oven) in using ADP over standard drying system and for the NMP based cathodes the reduction in drying time has 3X benefit. For energy savings the power consumption measurements were performed to ADP prototype and compared with the convection standard drying oven. The data collected demonstrated over 40% saving in power consumption with ADP as compared to the convection drying systems. The energy savings are one of the operational cost benefits possible with ADP. To further speed up the drying process, the ADP prototype was explored as a booster module before the convection oven and for the electrode material being evaluated it was possible to increase the drying speed by a factor of 4, which could not be accomplished with the standard dryer without surface defects and cracks. The instantaneous penetration of microwave in the entire slurry thickness showed a major advantage in rapid drying of the electrode materials. For the existing electrode materials, the material analysis and cell characterization data from ADP dried electrodes showed equivalent (or slightly better) performance. However, for high loading and thicker electrode materials (for high energy densities) the ADP advantages are more prominent. There was less binder migration, the resistance was lower hence the current capacities and retention of the battery cells were higher. The success of the project has enabled credible communications with commercial end users as well as battery coating line integrators. Goal is to scale ADP up for high volume manufacturing of Li-ion battery electrodes. The implementation of ADP in high volume manufacturing will reduce a high cost production step to bring the overall price of Li-ion batteries down. This will ultimately have a positive impact on the public by making electric and hybrid vehicles more affordable.

25 ENERGY STORAGE↗

User Guide for the Public Industrial CO 2 Capture Retrofit Database Models

The United States (U.S.) Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) has produced three carbon capture retrofit databases (CCRDs), which contain a collection of units selected from the power generation and industrial sources (IND) sectors located in the United States that are either in operating or standby status. The power generation category is subdivided into the post-combustion (PC) CCRD – containing coal-fired and atmospheric fluidized bed (AFB) units – and the natural gas combined cycle (NGCC) CCRD – containing natural gas-fired combined cycle and combined cycle single shaft units. The IND CCRD contains facilities from the ammonia, cement, ethanol, hydrogen, and natural gas processing industries. This report is intended to provide a general guide to the IND CCRD. Efforts have been made to ensure similarities between each of the CCRDs. However, as the sources of CO2 vary, differences will exist – most notably in the IND CCRD.

03 NATURAL GAS↗