Empirical validation of size effects in sub-sized tensile specimens for nuclear structural materials
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36 MATERIALS SCIENCE↗
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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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Experimental validation of high thermoelectric performance in RECuZnP 2 predicted by high-throughput DFT calculations
Predictions of high thermoelectric performance in RECuZnP 2 were verified by elastic, electrical, and thermal measurements. Low thermal conductivities result from strong anharmonicity, with electron transport limited by polar optical phonons.
Pöhls, Jan-Hendrik↗
Validation of an insertion-engineered isoprene synthase as a strategy to functionalize terpene synthases
“Insertion-engineering” approach allows for the modification of αβ terpene synthases.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges
A detailed chemical understanding of H 2 interactions with binding sites in the nanoporous crystalline structure of metal–organic frameworks (MOFs) can lay a sound basis for the design of new sorbent materials.
Chakraborty, Romit↗
Elucidating the validity of electronic characteristics of transition metal perovskites as descriptors bridging electro- and chemocatalysis
The analysis of electronic characteristics as descriptors for the efficacy of catalysts provides fundamental insights into catalyst design criteria, but few studies address the applicability of descriptors across a broader range of reactions.
Mürtz, Sonja D.↗
Atomistic characterization of hydration-dependent fuel cell ionomer nanostructure: validation by vibrational spectroscopy
The development of Nafion alternatives for fuel cells and electrolyzers requires a fundamental understanding of hydration-dependent ion-exchange site acid/base chemistry. We present here reactive force field (ReaxFF) molecular dynamics (MD) simulations of Nafion at varying molar water/ion-exchange-site ratios (λ), which we correlate to our experimental and density functional theory-based vibrational spectra. ReaxFF describes the formation and breaking of covalent bonds, enabling simulations of proton exchange between sulfonic acid/sulfonate groups and water/hydronium. Our MD simulations determine the λ-dependent equilibrium proportions of protonated and deprotonated sites. We find that protonated sites persist across all λ from 0 to 20, challenging the widely accepted notion that all sites are ionized above a threshold λ value (e.g., 3 or 4). Our simulations generate hundreds of realistic exchange site environments, the characterization of which are based on 6 Å radii sulfur-centered ‘inner-spheres’. These inner- and outer-sphere regions elucidate an interplay of stereoelectronic factors that influence protonation states, including the number of inner-sphere waters (Λ). Our simulations produce broad λ-dependent distributions of Λ values, representing non-uniform exchange site hydration. Moreover, we demonstrate that these distributions are specific to both protonated and deprotonated sites, with significant overlap between the two distributions for all non-zero λ. These distributions underpin the IR spectra of hydrated membranes, with each exchange site contributing an IR spectrum characteristic of its protonation state and Λ. We expect that these nanostructural characterizations of Nafion exchange sites will contribute to the development of new ionomers.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Operando neutron radiography validates a parameter-free transport–kinetics model for thick solid-state battery cathodes
Tortuosity-weighted interfacial flux for lithium (TWIF-Li) predicts through-thickness Li gradients in thick composite all-solid-state cathodes without fitted parameters. Image-derived microstructures, GITT-derived concentration-dependent solid diffusion, and tortuosity-weighted interfacial kinetics reproduce operando neutron radiography across practical rates, delivering transferable design rules to suppress transport-limited reaction fronts.
Adam, Andre [ORNL] (ORCID:0000000245023033)↗
Validation of the IRI-2016 model with Indian NavIC data for future navigation applications
The position accuracy of Navigation with Indian Constellation (NavIC) system is affected by several sources of errors. Among them, the Ionospheric Time Delay (ITD) error is the most predominant one which depends upon the total electron content (TEC) present in the ionosphere. The ITD variations are more intense over low latitude regions due to the equatorial anomaly effects. Hence, modelling of ITD error is necessary. The International Reference Ionosphere (IRI)-2016 model is one of the standard global ionospheric models to estimate the Vertical TEC (VTEC). This paper discusses about the VTEC deviations due to the IRI-2016 model over low latitude Hyderabad station, Indian region using NavIC, Global Positioning System and Global Navigation Satellite System signals at corresponding Ionospheric Pierce Point latitude and longitudes for all months and various Kp indices during the low solar activity year 2017. In this work, cross correlation coefficient, the metric norm (L2N), Symmetric Kullbacke Leibler Distance metrics are used to evaluate the performance of IRI-2016 model TEC with NavIC, GPS and GLONASS data. From the results, it is found that TEC predicted by the IRI-2016 model produced smaller estimation errors with NavIC data over Indian region. The obtained results will be helpful for future updates of IRI model.
42 ENGINEERING↗
Validation of standardized data formats and tools for ground-level particle-based gamma-ray observatories
Context. Ground-based γ-ray astronomy is still a rather young field of research, with strong historical connections to particle physics. This is why most observations are conducted by experiments with proprietary data and analysis software, as is usual in the particle physics field. However, in recent years, this paradigm has been slowly shifting toward the development and use of open-source data formats and tools, driven by upcoming observatories such as the Cherenkov Telescope Array (CTA). In this context, a community-driven, shared data format (the gamma-astro-data-format, or GADF) and analysis tools such as Gammapy and ctools have been developed. So far, these efforts have been led by the Imaging Atmospheric Cherenkov Telescope community, leaving out other types of ground-based γ-ray instruments. Aims. We aim to show that the data from ground particle arrays, such as the High-Altitude Water Cherenkov (HAWC) observatory, are also compatible with the GADF and can thus be fully analyzed using the related tools, in this case, Gammapy. Methods. We reproduced several published HAWC results using Gammapy and data products compliant with GADF standard. We also illustrate the capabilities of the shared format and tools by producing a joint fit of the Crab spectrum including data from six different γ-ray experiments. Results. We find excellent agreement with the reference results, a powerful confirmation of both the published results and the tools involved. Conclusions. The data from particle detector arrays such as the HAWC observatory can be adapted to the GADF and thus analyzed with Gammapy. A common data format and shared analysis tools allow multi-instrument joint analysis and effective data sharing. To emphasize this, a sample of Crab nebula event lists is made public with this paper. Because of the complementary nature of pointing and wide-field instruments, this synergy will be distinctly beneficial for the joint scientific exploitation of future observatories such as the Southern Wide-field Gamma-ray Observatory and CTA.
79 ASTRONOMY AND ASTROPHYSICS↗
Interchange, Extension and Validation of R-matrix fits for gamma production
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Physics - Nuclear physics and radiation physics↗
Experimental Validation of Thermal Scattering Evaluations
In order to test the performance of new neutron thermal scattering law (TSL) evaluations it is desirable to have experimental data that is highly sensitive to the TSL and provides high fidelity information on the energy dependent performance of TSL evaluations. Three relevant experiments are discussed including: accurate thermal total cross section measurements, thermal neutron die-away experiments, and neutron leakage experiments. The experimental setups and results are reviewed, and examples provided for some moderators including polyethylene, Plexiglas, and YHx. For the experiments preformed thus far, there is generally good agreement between the measured total cross section and simulations using current TSL evaluations, however in certain energy ranges differences were observed. Similarly, neutron die-away and leakage measurements for samples at room temperature are in good agreement with data computed from TSLs, however leakage measurements for polyethylene at 29K show discrepancies with TSL evaluations.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Validation of heat transport modeling using directly driven beryllium spheres
Recent experiments involving directly driven beryllium spheres are reported. Plasma conditions are measured using Thomson scattering with the probe beam pointed 200, 300, and 400 μ m from the surface of the sphere. Laser coupling is assessed using calorimeters that collect scattered light placed at various locations within the target chamber. Laser intensities of 1 0 14 W / c m 2 and 2.5 × 1 0 14 W / c m 2 are chosen to minimize unmodeled laser-plasma interactions (LPIs) that lead to laser-target decoupling. Two-dimensional simulations are compared to the interpreted data using the radiation-hydrodynamics code Lasnex. Heat transport is simulated using flux-limited Spitzer–Harm with both high ( f = 0.15) and low ( f = 0.03) flux limiters and the Schurtz–Nicolai-Busquet (SNB) model. At 1 0 14 W / c m 2 , all three heat transport models agree well with the measurement, demonstrating that the heat flux is local at low intensities near the measurement locations. At 2.5 × 1 0 14 W / c m 2 , the SNB and high flux model roughly match the plasma conditions but predict 2% uncoupled light compared to 10% measured. Additionally, the use of drive multipliers to match the measured coupled light does not alter the agreement between measured and simulated plasma conditions, suggesting that decoupling due to LPI is unlikely to alter this agreement. The low flux model cannot match the plasma conditions and results in 19% scattered light. The use of a resonant absorption model can be used to bring the simulated scattered light into agreement, but the simulated plasma conditions are still in disagreement with the measurement. For this reason, the low flux model is rejected.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Validation of finite element analysis strategy to investigate acoustic levitation in a two-axis acoustic levitator
A two-axis acoustic levitator can be used to generate a standing pressure wave capable of levitating solid and liquid particles at appropriate input conditions. This work proposes a simulation framework to investigate the two-axis levitation particle stability using a commercial, computational fluid dynamics software based on the harmonic solution to the acoustic wave equation. The simulation produced predictions of the standing wave that include a strong "+" shaped pattern of nodes and anti-nodes that are aligned with the levitator axes. To verify the simulation, a levitator was built and used to generate the standing wave. The field was probed with a microphone and a motorized-scanning system. After scaling the simulated pressure to the measured pressure, the magnitudes of the sound pressure level at corresponding high-pressure locations were different by no more than 5%. This is the first time a measurement of a two-axis levitator standing pressure wave has been presented and shown to verify simulations. Furthermore, as an additional verification, the authors consulted high speed camera measurements of a reference-levitator transducer, which was found to have a maximum peak-to-peak displacement of 50 +/- 5 mu m. The reference-levitator is known to levitate water at 160 dB. The system for this work was simulated to match the operation of the reference-levitator so that it produced sound pressure levels of 160 dB. This pressure was achieved when the transducer maximum peak-to-peak displacement was 50.8 mu m. The agreement between the two levitators' displacements provides good justification that the modeling approach presented here produces reliable results.
2 axis levitator↗
Investigation and validation of the dynamic response of an acoustically levitated particle using the lattice Boltzmann method
The stable levitation of an analyte sample in an acoustic levitator is a primary requirement for accurate x-ray characterization of its scientific structure. A rigid particle oscillates in an under-damped manner when introduced into the node of established standing acoustic waves. This investigation has employed the lattice Boltzmann method (LBM), a computational fluid dynamics technique, for the analysis of such rigid particle dynamics in acoustic levitation. The simulation uses the two dimensional and nine velocity (D2Q9) Bhatnagar-Gross-Krook formulation to levitate a rigid 1.6 mm diameter nylon ($\rho$ = 1150 kg/m 3 ) particle in the air at standard pressure and temperature conditions. The presented work is the first reported simulation of realistic acoustic levitator boundary conditions using the LBM. The simulation can capture the particle-fluid interactions that produce dynamic levitation at less than one-period timescale in the ultrasonic frequency regime. An experiment was conducted by levitating a 1.6mm-diameter nylon sphere to estimate the oscillations, and the oscillating frequency was found to be 50 Hz. The dynamic simulation results are consistent with experimental results for particle oscillations within the same order of magnitude, indicating that LBM formulation can be successfully used to study acoustic levitation to understand and mitigate particle jitter. The distortion of the acoustic field due to a levitating particle's presence was also analyzed to demonstrate how the presence of the particle can disrupt adjacent levitating nodes.
42 ENGINEERING↗
Experimental validation of shock propagation through a foam with engineered macro-pores
The engineered macro-pore foam provides a new way to study thermonuclear burn physics by utilizing capsules containing deuterated (D) foam and filling tritium (T) gas in the engineered macro-pores. The implosion of a thermonuclear capsule filled with an engineered macro-pore foam will be complex due to the interaction of a shock wave with the engineered macro-pores. It is our goal to quantify how substantially complex foam structures affect the shape of shock and bulk shock speed. A cylinder-shape shock tube experiment has been designed and performed at the Omega Laser Facility. In order to examine how a foam structure will affect shock propagation, we performed several tests varying (1) engineered macro-pore size, (2) average foam density, and (3) with/without neopentane (C 5 H 12 ) gas. X-ray radiographic data indicate that shock speed through engineered macro-pore foams depends strongly on average foam density and less on pore size. In this work, experimental shock propagation data helped guide two numerical simulation approaches: (1) a 2D simulation with homogenizing foams rather than explicitly simulating engineered macro-pores and (2) a 2D toroidal-pore approximation adopting a toroidal-tube geometry to model engineered macro-pores.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Dispersive shell pellet injection modeling and validation for DIII-D disruption mitigation
Dispersive shell pellet injection for disruption mitigation on the DIII-D tokamak is modeled with the 3D MHD code NIMROD. The simulations attempt to reproduce as closely as possible a pellet velocity scan that was performed on the DIII-D tokamak [Hollmann, et al., Phys. Rev. Lett. 122, 65001 (2019)]. This scan involved injecting a hollow diamond shell filled with boron dust that is released in the core of the plasma. Trends that are reproduced in the simulation include improved mitigation, reduced plasma current spike amplitude, and increased likelihood of hot-tail runaway electron production with increased pellet speed. The simulations provide additional physics insight into these findings. Limitations of the present model and requirements for a predictive model are discussed.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
SOLPS-ITER validation with TCV L-mode discharges
This work presents a quantitative test of SOLPS-ITER simulations against tokamak a configuration variable (TCV) L-mode experiments. These simulations account for drifts, currents, kinetic neutrals, and carbon impurities providing the most complete edge transport simulations for TCV to date. The comparison is performed on nominally identical discharges carried out to assess the effectiveness of TCV’s divertor baffles in the framework of the European Plasma Exhaust program and employs numerous edge diagnostics providing a detailed code-experiment benchmark for TCV. The simulations show a qualitative consistency, but the quantitative differences remain, which are assessed herein. It is found that, for a given separatrix density, the simulations most notably yield a colder, and denser, divertor state with a higher divertor neutral pressure than measured.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗