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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Comparison and validation of the QuEChERSER mega-method for determination of per- and polyfluoroalkyl substances in foods by liquid chromatography with high-resolution and triple quadrupole mass spectrometry

Instances of food contamination with per- and polyfluoroalkyl substances (PFAS) continue to occur globally, but sample preparation and analytical methods are quite limited and often monitor for a small percentage of known PFAS. This study aimed to evaluate, validate, and compare performance of two instruments with the recently developed “quick, easy, cheap, effective, rugged, safe, efficient, and robust” (QuEChERSER) sample preparation mega-method – a method developed to monitor chemicals over a broad range of physicochemical properties. Initial evaluation of the QuEChERSER mega-method for determination of PFAS in food demonstrated recoveries, matrix interferences, and co-extractive removal comparable to (or better than) US Food and Drug Administration (FDA) and USDA Food Safety and Inspection Service (FSIS) methods. Subsequent validation of QuEChERSER in beef, catfish, chicken, pork, liquid eggs, and powdered eggs on a high-resolution mass spectrometer achieved acceptable recoveries (70–120%) and precision (RSDs ≤20%) for all 33 target analytes at the 1 and 5 ng g –1 levels and 67–88% of analytes at the 0.1 ng g –1 level, depending on the matrix. Additional validation was performed by tandem mass spectrometry on a triple quadrupole instrument. This approach provided no non-detects and better recoveries at the 0.1 ng g –1 level than the HRMS method but exhibited more variability at 1 and 5 ng g –1 spiking levels. Analysis of NIST SRMs 1946 and 1947 gave accuracies of 70–117%. Furthermore, these results demonstrate the capability of combining PFAS analysis with a mega-method previously validated for 350 analytes, while collecting non-target data for future retrospective analysis of emerging alternatives with a high-resolution mass spectrometry method.

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

CO 2 hydrogenation: Selectivity control of CO versus CH 4 achieved using Na doping over Ru/m-ZrO 2 at low pressure

By doping 1%Ru/m-ZrO 2 with sodium, selectivity tuning between CO and CH 4 during CO 2 hydrogenation was achieved by controlling the relative rates of reverse water-gas shift and CO methanation. By increasing basicity through Na loading: (1) the formate C-H bond is weakened in DRIFTS of adsorbed CO, accelerating C-H bond formation of formate and promoting CO formation at the Ru/m-ZrO 2 interface; and (2) the coverage of Na increases on ensembles of Ru atoms responsible for methanation. Increasing Na content shifts selectivity from CH 4 (useful for synthetic natural gas) to CO, which can be used for Fischer-Tropsch synthesis or methanol-to-gasoline. Electronic modification of formate is likely due to enhanced basicity (strengthening bonding between catalyst and the-CO 2 function of formate and weakening C-H). In conclusion, no electron transfer from Na to Ru was detected in XANES. DRIFTS as a function of time and XPS results showed that Na exacerbates site blocking and deactivation.

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

Effect of framework Al pairing on NO storage properties of Pd-CHA passive NOx adsorbers

For this study, three Pd/H-CHA samples were prepared containing 53.0%, 10.8% and 6.5% paired Al sites at near fixed Si/Al ratio and similar Pd loading. According to H 2 temperature-programmed reduction, Pd was present almost exclusively as isolated cations in the two samples containing the higher concentrations of paired Al sites, whereas in the other sample PdO was also present. Simulated lean cold start tests on the fresh samples conducted in a microflow reactor showed that the sample containing PdO stored the lowest amount of NOx. When tested with CO/H 2 , the sample containing 53.0% paired Al sites showed significantly better storage capacity than the other samples and deactivated less rapidly upon sequential tests. Experiments using lean gasoline engine exhaust revealed similar trends. This study showed that a high concentration of paired Al sites in Pd/H-CHA is beneficial for NOx storage capacity, thermal durability, and minimizing deactivation in the presence of CO/H 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Precision measurement of relative γ-ray intensities from the decay of 61Cu

A discrepancy, well outside reported uncertainties, has been observed between the accepted and measured values of the intensity ratio of the two strongest γ-ray following 61 Cu β + decay. This discrepancy has significant impact since the nat Ni(d,x) 61 Cu reaction has historically been one of only a few IAEA recommendations for use as a deuteron flux monitor and a considerable number of published cross sections measured in ratio to that beam monitor cross section may depend on the choice of either the first or second strongest ray in those calculations. To determine the magnitude of this error most precisely, over a hundred separate measurements of the 283 keV to 656 keV γ-ray emission ratio were collected from seven experiments and a variety of detectors and detection geometries. A weighted average of all these measurements indicates an error in the value listed in the Nuclear Data Sheets of 11% in either the primary or second-highest intensity γ-ray of 61 Cu, potentially introducing an 11% error in 61 Cu production cross section measurements, cross sections using nickel activation as a deuteron beam current monitor, or in dose rates when 61 Cu is used in nuclear medicine. General agreement with the Data Sheets with ten other intensity ratios suggests the most probable error is in the secondary (656 keV) emission, which accordingly should be updated from 10.8% to 9.69%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

The 40 Ar(d,p) 41 Ar cross section between 3–7 MeV

To determine the safety of using argon as a deuteron beam stopping material, the 40 Ar(d,p) 41 Ar cross section was measured at average deuteron energies of 3.6 MeV, 5.5 MeV, and 7.0 MeV using an activation method. A 16-MeV deuteron beam produced by Lawrence Berkeley National Laboratory’s 88-Inch Cyclotron was degraded to each energy by nickel foils and the front wall of an aluminum gas chamber. The reduced-energy deuterons were used to activate a sample of nat Ar gas. After each irradiation, the gas chamber’s 41 Ar activation was measured with a high-purity germanium detector. The cross sections measured were larger than a previous measurement by ~40%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Bottom-up and Top-Down Uncertainty Quantification for Measurements

Several recent papers address improved uncertainty quantification (UQ) for measurements used in nuclear safeguards. This paper reviews progress and presents new results for bottom-up (first principles) and top-down (empirical) UQ for safeguards, where the main quantitative measure of uncertainty is the total measurement error standard deviation (SD), which includes both random and systematic error components. The five main UQ topics addressed here include: (1) impact of making data-driven choices in SD estimation; (2) use of approximate Bayesian computation (ABC) for both bottom-up and top-down UQ; (3) computational calibration; (4) revisions to the guide to the expression of uncertainty in measurement (GUM), and (5) critique of a recently-suggested “Unified Theory of Measurement Errors and Uncertainties.”

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

A projection-based analytical Jacobian framework for chemical kinetics applications

A major challenge in simulating complex combustion systems with detailed chemical kinetic models is the cost of integrating the chemical source terms, often done using stiff ODE solvers that require frequent Jacobian evaluations. Using analytically derived Jacobian matrices instead of divided-difference-based numerical Jacobian approximations can significantly reduce the associated computational cost. However, ambiguities arise in the formulation of analytical Jacobians because the chemical state of the system, or state vector, can be expressed in multiple ways, involving variables that are typically not independent from one another. Here, in this work, the consequences of those ambiguities on practical calculations are characterized in detail, and a generalized, projection-based framework is proposed as a mitigation strategy. Performances are assessed in a series of test cases involving a variety of configurations and numerical solution approaches. Results show that with proper treatment, commonly used analytical Jacobian formulations can be considered as equivalent for practical purposes, thereby alleviating concerns that the state vector chosen to express the governing equations and corresponding analytical Jacobian may significantly impact the accuracy of the simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High precision strike point control to support experiments in the DIII-D small angle slot divertor

Improvements in strike point control enabled tests with the new Small Angle Slot (SAS) divertor installed at DIII-D with precision as tight as ±1 mm, barring brief perturbations from ELMs. Aside from being narrower than previous baffle structures in DIII-D, simulations indicate that performance of the SAS divertor should be very sensitive to strike point position, making the improved strike point control essential for experiments with the SAS divertor. Improved control entails regulating more divertor geometry target locations than before and setting higher gain on the strike point target. This is achieved by tasking more poloidal field (PF) shaping coils with divertor topology control, fine tuning of the coil configuration and algorithm gains, and adding regulation of the power supply common rail. Here, the result is that although more variables are controlled, precision is better: high frequency jitter in the strike point position is lower on average compared to related discharges with standard divertor shape control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A weighted state redistribution algorithm for embedded boundary grids

State redistribution is an algorithm that stabilizes cut cells for embedded boundary grid methods. This work extends the earlier algorithm in several important ways. First, state redistribution is extended to three spatial dimensions. Second, we discuss several algorithmic changes and improvements motivated by the more complicated cut cell geometries that can occur in higher dimensions. In particular, we introduce a weighted version with less dissipation in an easily generalizable framework. Third, we demonstrate that state redistribution can also stabilize a solution update that includes both advective and diffusive contributions. Notably, the stabilization algorithm is shown to be effective for incompressible as well as compressible reacting flows. Finally, we discuss the implementation of the algorithm for several exascale-ready simulation codes based on AMReX, demonstrating ease of use in combination with domain decomposition, hybrid parallelism and complex physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Growth interface study of CdTeSe crystals grown by the THM technique

The Traveling Heater Method (THM) is a widely accepted technique to grow high-quality detector grade CdTe and CdZnTe ingots, especially for X-ray and gamma-ray detector applications. Unlike melt-growth techniques, the growth interface for ingots produced by the THM technique consists of two different compounds, viz. the solidified region (just below the interface) consists of the compound to be grown (e.g., CdZnTe for CdZnTe growth), while the molten zone just above the growth interface consists of Te-rich CdZnTe. Thus, optimization of the growth parameters is critical to obtain a clean growth interface with the required shape and presence of minimal Te-rich inclusions. Here, in this study, CdTeSe ingots were grown employing the THM technique to investigate the growth interface. Both macroscopic and microscopic behavior of the interface were studied. The study revealed that a microscopically smooth growth interface can be achieved by optimizing the growth parameters, which is essential for obtaining high-quality, inclusion-free ingots.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

Electrolyzer energy dominates separation costs in state-of-the-art CO 2 electrolyzers: Implications for single-pass CO 2 utilization

In low-temperature CO 2 electrolysis, a fundamental trade-off exists between maximizing electrolyzer performance and minimizing downstream CO 2 recovery. Here, by coupling a down-the-gas-channel electrolyzer model with a techno-economic analysis, we find that the optimal single-pass CO 2 conversion for ethylene production is typically low—on the order of 5%–10%—although larger optima are found if the H 2 faradic efficiency is very low. Similarly, strategies for eliminating carbonate crossover require more energy than downstream gas separation if they increase the cell potential by ~0.2 V; however, when CAPEX are accounted for, this “break-even” voltage increases to ~ 0.4 to 0.8 V for electricity prices varying from 6c/kWh to 1.5c/kWh. These findings are a consequence of the low energy requirements of industrial gas separation relative to electrochemical CO 2 reduction. Under most circumstances, maintaining near-optimal electrolyzer performance is more important than reducing or eliminating downstream gas separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Recent progress in electrochemical reduction of CO 2 by oxide-derived copper catalysts

Oxide-derived copper (Cu) catalysts often show significantly improved performance for carbon dioxide (CO 2 ) reduction reactions compared with metallic Cu. In this article, we summarize the recently reported methods for preparing oxide-derived Cu catalysts and discuss the current understanding of the reaction mechanisms, including the role of mixed oxidation states of copper, subsurface oxygen, local pH, and electrolyte. Finally, we share our thoughts about the current challenges for oxide-derived Cu catalysts and the potential solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nuclear Data Sheets for A=252

The experimental results from the various reaction and radioactive decay studies leading to nuclides in the A=252 mass chain have been reviewed. Nuclides ranging from U (Z=92) to Lr (Z=103) are included. For these nuclei, level and decay schemes, as well as tables of nuclear properties, are given. This work supersedes the previous evaluation of the data on these nuclides (2005Ni22).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗