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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mechanisms of internal curing water release from retentive and non-retentive superabsorbent polymers in cement paste

This paper examines the mechanisms of desorption within cement pastes for superabsorbent polymers (SAP) with different sorption kinetics: retentive and non-retentive (self-releasing). Despite the different behavior in solution, both SAP types mitigated the autogenous shrinkage of cement pastes. {sup 1}H NMR and X-ray tomography showed that the cavities formed by both SAP types were saturated until 9–11 h after mixing, while the entrained water in the cavities redistributed to the cement matrix afterwards. In particular, the non-retentive SAP might have rapidly released the absorbed water, but the released water stayed in the original cavities. Therefore, the behavior of the SAP in the pore solution may not completely determine their internal curing performance in cement pastes. In particular, the initial absorption that forms the solution-filled cavities might be more important than whether the SAP are able to retain the solution for extended periods of time or not.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Iron–sulfur clusters comprise an important functional motif in the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously complex electronic structure that is characterized by a high density of states that is sensitive to geometric changes. The spectral sensitivity to subtle geometric changes has received little attention from correlated, large active space calculations, owing partly to the exceptional computational complexity for treating these large and correlated systems accurately. Here, to provide insight into this aspect, we report the first Complete Active Space Self Consistent Field (CASSCF) calculations for different geometries of the [Fe(II/III) 4 S 4 (SMe) 4 ] -2 clusters using two complementary, correlated solvers: spin-pure Adaptive Sampling Configuration Interaction (ASCI) and Density Matrix Renormalization Group (DMRG). We find that the previously established picture of a double-exchange driven magnetic structure, with minute energy gaps (<1 mHa) between consecutive spin states, has a weak dependence on the underlying geometry. However, the spin gap between the singlet and the spin state 2S + 1 = 19, corresponding to a maximal number of Fe-d electrons being unpaired and of parallel spin, is strongly geometry dependent, changing by a factor of 3 upon slight deformations that are still within biologically relevant parameters. The CASSCF orbital optimization procedure, using active spaces as large as 86 electrons in 52 orbitals, was found to reduce this gap compared to typical mean-field orbital approaches. Our results show the need for performing large active space calculations to unveil the challenging electronic structure of these complex catalytic centers and should serve as accurate starting points for fully correlated treatments upon inclusion of dynamical correlation outside the active space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Improving the Performance of DGEMM with MoA and Cache-Blocking: Preprint

The goal of this paper is to demonstrate performance enhancements of the high performance dense linear algebra matrix-matrix multiply DGEMM kernel, widely implemented by vendors in the basic linear algebra subroutine BLAS library. The mathematics of arrays (MoA) paradigm due to Mullin (1988) results in contiguous memory accesses in combination with Church-Rosser complete language constructs optimized for target processor architectures [3]. Our performance studies demonstrate that the MoA implementation of DGEMM combined with optimal cache-blocking strategies results in at least a 25% performance gain on both Intel Xeon Skylake and IBM Power-9 processors over the vendor supplied Intel MKL and IBM ESSL basic linear algebra libraries. Results are presented for the NREL Eagle and ORNL Summit supercomputers.

cache-blocking↗
DOE OSTI2025

Utilization of Hemp Processing Waste for 3D Printing of Biocomposites

Unlike stem biomass, the residues after the extraction of cannabidiol (CBD) oil from hemp flower are challenging to utilize because of their high extractive content (~ 40%, mainly lipids) and are typically considered waste and landfilled. This study presented a novel approach to effectively valorize this underutilized hemp processing waste via chemical processing for three-dimensional (3D) printing applications. Hemp processing waste was processed with sodium hydroxide (NaOH) to control extractives for solving nozzle clogging and then applied as a biofiller in polylactic acid (PLA) composites to improve the mechanical strength. The novelty of this work lies in demonstrating that controlled extractive removal via NaOH treatment not only improves processability but also enhances mechanical performance in 3D-printed biocomposites. We systematically investigated the effect of the processed biofiller content (2.5–10 wt%) on the mechanical and thermal properties of the biocomposites. The decrease in the content of extractives reduced the non-structural components and improved the surface compatibility of the hemp waste with the PLA matrix, thereby enhancing the polymer-biofiller interactions. The best performance was achieved at 2.5 wt% loading, where Young’s modulus increased from 2.3 GPa to 2.6 GPa and tensile strength from 42.7 MPa to 48.8 MPa. Interestingly, the complete removal of extractives also reduced the mechanical strength of their biocomposites, indicating the interfacial adhesion effects of extractives. Furthermore, this study provides new insights into balancing extractive content for optimal mechanical properties, offering a sustainable solution for waste valorization in additive manufacturing.

Additive manufacturing↗
DOE OSTI2024

ZeroCAL: Eliminating Carbon Dioxide Emissions from Limestone’s Decomposition to Decarbonize Cement Production

Limestone (calcite, CaCO 3 ) is an abundant and cost-effective source of calcium oxide (CaO) for cement and lime production. However, the thermochemical decomposition of limestone (~800 °C, 1 bar) to produce lime (CaO) results in substantial carbon dioxide (CO 2(g) ) emissions and energy use, i.e., ~1 tonne [t] of CO 2 and ~1.4 MWh per t of CaO produced. Here, we describe a new pathway to use CaCO 3 as a Ca source to make hydrated lime (portlandite, Ca(OH) 2 ) at ambient conditions (p, T) while nearly eliminating process CO 2(g) emissions (as low as 1.5 mol. % of the CO 2 in the precursor CaCO 3 , equivalent to 9 kg of CO 2(g) per t of Ca(OH) 2 ) within an aqueous flowelectrolysis/ pH-swing process that coproduces hydrogen (H 2(g) ) and oxygen (O 2(g) ). Because Ca(OH) 2 is a zero-carbon precursor for cement and lime production, this approach represents a significant advancement in the production of zero-carbon cement. The Zero CArbon Lime (ZeroCAL) process includes dissolution, separation/recovery, and electrolysis stages according to the following steps: (Step 1) chelator (e.g., ethylenediaminetetraacetic acid, EDTA)-promoted dissolution of CaCO 3 and complexation of Ca 2+ under basic (>pH 9) conditions, (Step 2a) Ca enrichment and separation using nanofiltration (NF), which allows separation of the Ca-EDTA complex from the accompanying bicarbonate (HCO 3 – ) species, (Step 2b) acidity-promoted decomplexation of Ca from EDTA, which allows near-complete chelator recovery and the formation of a Ca-enriched stream, and (Step 3) rapid precipitation of Ca(OH) 2 from the Ca-enriched stream using electrolytically produced alkalinity. These reactions can be conducted in a seawater matrix yielding coproducts including hydrochloric acid (HCl) and sodium bicarbonate (NaHCO 3 ), resulting from electrolysis and limestone dissolution, respectively. Careful analysis of the reaction stoichiometries and energy balances indicates that approximately 1.35 t of CaCO 3 , 1.09 t of water, 0.79 t of sodium chloride (NaCl), and ~2 MWh of electrical energy are required to produce 1 t of Ca(OH) 2 , with significant opportunity for process intensification. This approach has major implications for decarbonizing cement production within a paradigm that emphasizes the use of existing cement plants and electrification of industrial operations, while also creating approaches for alkalinity production that enable cost-effective and scalable CO 2 mineralization via Ca(OH) 2 carbonation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Constructing a Simulation Surrogate with Partially Observed Output

Gaussian process surrogates are a popular alternative to directly using computationally expensive simulation models. When the simulation output consists of many responses, dimension-reduction techniques are often employed to construct these surrogates. However, surrogate methods with dimension reduction generally rely on complete output training data. This article proposes a new Gaussian process surrogate method that permits the use of partially observed output while remaining computationally efficient. The new method involves the imputation of missing values and the adjustment of the covariance matrix used for Gaussian process inference. The resulting surrogate represents the available responses, disregards the missing responses, and provides meaningful uncertainty quantification. In conclusion, the proposed approach is shown to offer sharper inference than alternatives in a simulation study and a case study where an energy density functional model that frequently returns incomplete output is calibrated.

42 ENGINEERING↗
DOE OSTI2024

Supersymmetric Virasoro minimal strings

A random matrix model definition of a family of N = 1 supersymmetric extensions of the Virasoro minimal string of Collier, Eberhardt, Mühlmann, and Rodriguez is presented. An analysis of the defining string equations shows that the models all naturally have unambiguous nonperturbative completions, which are explicitly supplied by the double-scaled orthogonal polynomial techniques employed. Perturbatively, the multiloop correlation functions of the model define a special supersymmetric class of “quantum volumes,” generalizing the prototype case, some of which are computed. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2022

Space-based Measurements of Neutron Lifetime: A Novel Approach to a Long-standing Problem

Free neutrons decay via the weak interaction with a mean lifetime of around 15 minutes. Knowledge of this lifetime is important as it provides constraints on the unitarity of the CKM matrix and is a key parameter for studies of Big-Bang nucleosynthesis. However, current laboratory measurements differ by as much as 5σ. We are investigating a new technique to measure neutron lifetime: space-based neutron spectroscopy. We will complete a proof-of-principle demonstration using data from NASA’s MESSENGER mission to Mercury.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

UAE6 - Wind Tunnel Tests Data - UAE6 - Sequence O - Raw Data

Sequence O: Sin AOA, Parked (P) This sequence was designed to quantify the blade 3-D unsteady aerodynamic response in the absence of rotational influences by varying blade pitch angle. This test sequence used an upwind, rigid turbine with a 0° cone angle. The wind speed ranged from 18.9 m/s to 39.3 m/s, and the yaw angle was 0° throughout the sequence. The rotor was parked with the instrumented blade fixed at 0° azimuth, and the rotor lock was installed (see Appendix A). Blade and probe pressure measurements were collected. The teeter dampers were replaced with rigid links, and these two channels were flagged as not applicable by setting the measured values in the data file to -99999.99 Nm. The teeter link load cell was pre-tensioned to 40,000 N. Sinusoidal angle-of-attack histories were designed to emulate 2-D S809 dynamic data obtained at the OSU wind tunnel (Reuss Ramsey et al. 1995) as well as 1P yawed flow angle-of-attack variations the turbine could be expected to encounter in routine operation. The reduced frequency (K), mean angle of attack (αm), and oscillation amplitude (αω) were computed for each of the five primary span locations. The file lengths varied according to the time required to complete 40 oscillations at the specified frequency. The file name convention used the sequence designation O, followed by two digits for the span location (30, 47, 80, or 95), followed by two digits representing the condition specified in the test matrix, followed by the repetition digit. Due to time constraints, the test conditions corresponding to the 63% span location were eliminated. Test points with a static pitch angle of 3° were collected throughout the sequence to ascertain instrumentation fidelity.

17 WIND ENERGY↗
DOE OSTI2022

UAE6 - Wind Tunnel Tests Data - UAE6 - Sequence N - Raw Data

Sequence N: Sin AOA, Rotating (P) This sequence was designed to quantify the blade 3-D unsteady aerodynamic response in the presence of rotational influences by varying blade pitch angle. Test sequence N used an upwind, rigid turbine with a 0° cone angle. The wind speed was 15 m/s, and the yaw angle was 0° throughout the sequence. The rotor rotated at 72 RPM. Blade and probe pressure measurements were collected. The teeter dampers were replaced with rigid links, and these two channels were flagged as not applicable by setting the measured values in the data file to –99999.99 Nm. The teeter link load cell was pre-tensioned to 40,000 N. Sinusoidal angle-of-attack histories were designed to emulate 2-D S809 dynamic data obtained at the Ohio State University (OSU) wind tunnel (Reuss Ramsey et al. 1995) and the 1P yawed flow angle-of-attack variations the turbine could be expected to encounter in routine operation. The reduced frequency (K), mean angle of attack (αm), and oscillation amplitude (αω) were computed for each of the five primary span locations. The file lengths varied according to the time required to complete 40 oscillations at the specified frequency. The file name convention used the sequence designation N, followed by two digits for the span location (30, 47, 63, 80, or 95), followed by two digits representing the condition specified in the test matrix, followed by the repetition digit. Due to time constraints, most of the test conditions corresponding to the 63% span location were eliminated. Test points with a static pitch angle of 3° were collected throughout the sequence to ascertain instrumentation fidelity.

17 WIND ENERGY↗
DOE OSTI2020

FY20, 3rd Quarter, Multi-pass Hybrid Laser Arc Welding of Alloy 740H

Although progress has been slowed by telecommuting restrictions at INL and PSU, progress has been made by PSU on modeling and simulation of deep penetration laser welding. Additionally, both INL and PSU has received critical equipment, in the form of high-powered laser wobble heads, needed to verify the modeling and simulation results. The equipment was installed at INL and preliminary tests, based on a test matrix that was developed in this 3rd quarter, will be made early in the 4th quarter. Similarly, the PSU laser wobble head is expected to be installed early in the 4th quarter and preliminary experiments are expected to commence shortly thereafter. Completion dates on a few milestones have been impacted and new dates proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A High-Throughput Method to Define Additive Manufacturing Process Parameters: Application to Haynes 282

This paper demonstrates how an analytical and experimental method can be used to rapidly define the 45 additive manufacturing settings for a new alloy where the process parameters were previously unknown. A nickel-based superalloy, Haynes 282, was chosen for the analysis. An experimental matrix of focused processing parameters was predicted with a dimensionless number and 100 samples were printed using the Selective Laser Melting technique. High-throughput measurements validated the predicted process conditions needed to achieve desired density and hardness. The whole process was completed in 16 hours. The new technique was confirmed with analytical processing maps adopted by the metal additive manufacturing community. With the predicted set of process parameters, microstructural characterizations and tensile testing were used to confirm the predictions. The resultant as-fabricated microstructures have refined length scales of both microsegregation and secondary phase distributions. As a result, the mechanical properties were comparable within the predicted processing window and exhibited high strength and high ductility.

Laser Material Processing↗
DOE OSTI2023

BeyondPlanck: XII. Cosmological parameter constraints with end-to-end error propagation

We present cosmological parameter constraints estimated using the Bayesian BEYONDPLANCK analysis framework. This method supports seamless end-to-end error propagation from raw time-ordered data onto final cosmological parameters. As a first demonstration of the method, we analyzed time-ordered Planck LFI observations, combined with selected external data (WMAP 33–61 GHz, Planck HFI DR4 353 and 857 GHz, and Haslam 408 MHz) in the form of pixelized maps that are used to break critical astrophysical degeneracies. Overall, all the results are generally in good agreement with previously reported values from Planck 2018 and WMAP, with the largest relative difference for any parameter amounting about 1σ when considering only temperature multipoles between 30 ≤ ℓ ≤ 600. In cases where there are differences, we note that the BEYONDPLANCK results are generally slightly closer to the high-ℓ HFI-dominated Planck 2018 results than previous analyses, suggesting slightly less tension between low and high multipoles. Using low-ℓ polarization information from LFI and WMAP, we find a best-fit value of τ = 0.066 ± 0.013, which is higher than the low value of τ = 0.052 ± 0.008 derived from Planck 2018 and slightly lower than the value of 0.069 ± 0.011 derived from the joint analysis of official LFI and WMAP products. Most importantly, however, we find that the uncertainty derived in the BEYONDPLANCK processing is about 30 % greater than when analyzing the official products, after taking into account the different sky coverage. We argue that this uncertainty is due to a marginalization over a more complete model of instrumental and astrophysical parameters, which results in more reliable and more rigorously defined uncertainties. We find that about 2000 Monte Carlo samples are required to achieve a robust convergence for a low-resolution cosmic microwave background (CMB) covariance matrix with 225 independent modes, and producing these samples takes about eight weeks on a modest computing cluster with 256 cores.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Total metals, sulfur and organic carbon data; Slate River floodplain, Crested Butte, CO; March 2021-October 2021

This data package includes processed and undiluted measurements for metal, sulfur and organic carbon concentrations from pore water (groundwater) samples from the Slate River floodplain of Crested Butte, CO, a focus field site for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? Samples were collected between March and October of 2021. These measurements were all recorded at the Environmental Measurements Facility (EM-1) at Stanford University in Stanford, CA. Groundwater samples were extracted from a network of installed rhizon (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the river floodplain. All water samples were shaded from sun exposure during extraction from the subsurface and preserved at 2C until measured at EM-1.Analysis by ICP-MS:Measurements for total metals were performed on an inductively coupled plasma optical emission spectrometer (ICP-OES; iCAP 6300, Thermo Scientific, Cambridge, U.K.). Calibration standards were prepared from the mulit element stock solution (Sigma-Aldrich Multielement standard for ICP, St. Louis, MO) using matrix matched to sample solutions (2% HNO3). Calibration curves included 5 points with correlation coefficients of >0.99. The QC protocol includes a continuing calibration blank and quality control samples that are analyzed just after calibration and again every 20 samples and at the completion of the run. Acceptable QC responses must be between 90-110% of the certified value. Analysis by Total Organic Carbon:Dissolved organic carbon concentrations were quantified on a total organic carbon (TOC) analyzer (TOC-L, Shimadzu, Kyoto, Japan) running the NPOC method. Standard curves were developed using an Organic Carbon Standard from RICCA Chemical Company (Arlington,TX). A series of 4 to 6 standards were automatically diluted by the instrument in a concentration range that spans that of the samples. A blank sample was run just after the calibration curve and at the end of the run. A QC sample was run every 25 samples. Acceptable QC responses must be between 90-110% of the certified value.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Covariance Testing at BNL [Slides]

This presentation discusses testing implemented in FUDGE & ADVANCE in regard to proper ENDF formatting: STAN, STANEF, CHECKR, FUDGE, NJOY, convert to BOXR format, plotting, endfcovreport.py which is an overview of ENDF library’s covariance contents, and covariance Matrix class implements that are the core of all GNDS covariance. Several checks are performed, including symmetric, real, positive definite, condition # of Eigenvalues, and too big uncertainties. The presentation states that it can fix too big and/or small uncertainties and that it can plot matrices. It states that further testing is recommended by CSEWG but has not yet been implemented and suggests methods such as documentation which needs a human to execute, completeness which is partially complete, and reasonableness which has not been started. The presentation concludes by elaborating on reasonableness and states that only cross section is documented, that similar limits on CP reactions cross sections are needed, that maximum limits are needed too which is tricky since ENDF assumes Normal PDFs, and that there may be other observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Demonstration of Complete Recycling Processes of Reversible Epoxies Using Solar Energy Conversion

Reversible epoxies using the Diels–Alder chemistry enables recycling processes through depolymerizing the polymer at higher temperature and then repolymerizing upon cooling. Compared to conventional bulk heating, photothermal heating can save time and resource and, consequently, reduce costs to reach an elevated temperature for recycling processes of the reversible epoxies. In previous studies, self‐healing of cracks and reattachments of two broken pieces have been presented using a laser; however, recycling of a sample as a whole is not feasible by using such a point light source. Herein, complete recycling processes are demonstrated utilizing an area light source, i.e., sunlight. Reversible epoxies are incorporated with carbon black and refractory plasmonic titanium nitride nanoparticles (NPs). Under concentrated (10 times) sunlight, they can generate sufficient heat (≈140 °C) to completely liquefy, reprocess, and reshape the samples multiple times. Recycling processes are validated by evaluation of mechanical properties for each cycle. Using an integrated experimental and theoretical approach, photothermal performance is investigated in terms of the dispersion and loading of photothermal NPs in the matrix, as well as the sample thickness. In this study, an insight is provided into the design of polymer/photothermal nanomaterial composites which can be sustainably recycled using abundant solar energy.

14 SOLAR ENERGY↗
DOE OSTI2024

Quasiclassical Gluon Fields and Low’s Soft Theorem at Small Momentum-Fraction x

In the high-energy limit, soft gluons can be approximately described by quasiclassical gluon fields. It is well known that the gluon field is a pure gauge field on the transverse plane at eikonal order. We derived the complete next-to-eikonal order solutions of the classical Yang-Mills equations for soft gluons in the dense nuclear regime. Utilizing these solutions, it is shown that Low’s soft theorem at small x can be obtained by considering off-diagonal matrix elements of quasiclassical chromoelectric field between single-gluon states in the dilute regime. We further propose on extending Low’s soft theorem at small x to incorporate the effects of gluon saturation in the dense regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗