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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Benchmarking Hydrogen Isotope Separation Efficiency of Pd/k–Packed TCAP Columns

By leveraging the large isotope effect in the palladium hydrogen isotope system, the Thermal Cycling Absorption Process (TCAP) provides an efficient and advantageous means to separate protium, deuterium, and tritium. To meet increased future tritium processing demands, such as those needed for fusion power plants, current designs of the separation columns need to be adapted and optimized using the progress made in understanding hydrogen isotope science. One key to this optimization lies in understanding the baseline performance for currently employed separation packing materials. Pd/k and molecular sieves, as commonly used for the separation of hydrogen isotopes, are herein evaluated to establish a baseline for their separation efficiency. Van Deemter plots are formulated, and the influence of each parameter is evaluated to determine areas for improvement.

Thermal Cycling Absorption Process (TCAP)↗
DOE OSTI2025

Benchmarking the design of the cryogenics system for the underground argon in DarkSide-20k

DarkSide-20k (DS-20k) is a dark matter detection experimentunder construction at the Laboratori Nazionali del Gran Sasso (LNGS)in Italy. It utilises ∼ 100 t of low radioactivity argon from anunderground source (UAr) in its inner detector, with half serving astarget in a dual-phase time projection chamber (TPC). The UArcryogenics system must maintain stable thermodynamic conditionsthroughout the experiment's lifetime of over10 years. Continuous removal ofimpurities and radon from the UAr is essential for maximising signalyield and mitigating background. We are developing an efficient andpowerful cryogenics system with a gas purification loop with atarget circulation rate of1000 slpm. Central to itsdesign is a condenser operated with liquid nitrogen which is pairedwith a gas heat exchanger cascade, delivering a combined coolingpower of more than 8 kW. Here wepresent the design choices in view of the DS-20k requirements, inparticular the condenser's working principle and the coolingcontrol, and we show test results obtained with a dedicatedbenchmarking platform at CERN and LNGS. We find that the thermalefficiency of the recirculation loop, defined in terms of nitrogenconsumption per argon flow rate, is95 % and the pressure in the testcryostat can be maintained within±(0.1–0.2) mbar. Wefurther detail a 5-day cool-down procedure of the test cryostat,maintaining a cooling rate typically within-2 K/h, as required for theDS-20k inner detector. Additionally, we assess the circuit's flowresistance, and the heat transfer capabilities of two heat exchangergeometries for argon phase change, used to provide gas forrecirculation. We conclude by discussing how our findings influencethe finalisation of the system design, including necessarymodifications to meet requirements and ongoing testing activities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Analysis and Benchmarking of feature reduction for classification under computational constraints

Abstract Machine learning is most often expensive in terms of computational and memory costs due to training with large volumes of data. Current computational limitations of many computing systems motivate us to investigate practical approaches, such as feature selection and reduction, to reduce the time and memory costs while not sacrificing the accuracy of classification algorithms. In this work, we carefully review, analyze, and identify the feature reduction methods that have low costs/overheads in terms of time and memory. Then, we evaluate the identified reduction methods in terms of their impact on the accuracy, precision, time, and memory costs of traditional classification algorithms. Specifically, we focus on the least resource intensive feature reduction methods that are available in Scikit-Learn library. Since our goal is to identify the best performing low-cost reduction methods, we do not consider complex expensive reduction algorithms in this study. In our evaluation, we find that at quadratic-scale feature reduction, the classification algorithms achieve the best trade-off among competitive performance metrics. Results show that the overall training times are reduced 61%, the model sizes are reduced 6×, and accuracy scores increase 25% compared to the baselines on average with quadratic scale reduction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

High power conditioning and benchmarking of planar nitrogen-incorporated ultrananocrystalline diamond field emission electron source

Planar nitrogen-incorporated ultrananocrystalline diamond [(N)UNCD] has emerged as a unique field emission source attractive for accelerator applications because of its capability to generate a high charge beam and handle moderate vacuum conditions. Most importantly, (N)UNCD sources are simple to produce: Conventional high aspect ratio isolated emitters are not required to be formed on the surface, and the actual emitter surface roughness is on the order of only 10–100 nm. A careful reliability assessment of (N)UNCD is required before it may find routine application in accelerator systems. In the present study using an L-band normal conducting single-cell rf gun, a (N)UNCD cathode has been conditioned to ~ 42 MV / m in a well-controlled manner. It reached a maximum output charge of 15 nC corresponding to an average current of 6 mA during an emission period of 2.5 $μ$s . Imaging of the emission current revealed a large number of isolated emitters (density over 100/cm 2 ) distributed on the cathode, which is consistent with previous tests in dc environments. The performance metrics, the emission imaging, and the systematic study of emission properties during rf conditioning in a wide gradient range assert (N)UNCD as an enabling electron source for rf injector designs serving industrial and scientific applications. These studies also improve the fundamental knowledge of the practical conditioning procedure via a better understanding of the emission mechanisms.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Benchmarking of hydrodynamic plasma waveguides for multi-GeV laser-driven electron acceleration

Hydrodynamic plasma waveguides initiated by optical field ionization have recently become a key component of multi-GeV laser wakefield accelerators. Here, we present the most complete and accurate experimental and simulation-based characterization to date, applicable to current multi-GeV experiments and future 100 GeV-scale laser plasma accelerators. Crucial to the simulations is the correct modeling of intense Bessel beam interaction with meter-scale gas targets, the results of which are used as initial conditions for hydrodynamic simulations. The simulations are in good agreement with our experiments measuring evolving plasma and neutral hydrogen density profiles using two-color short pulse interferometry, enabling realistic determination of the guided mode structure for application to laser-driven plasma accelerator design. Published by the American Physical Society 2024

Physics↗
DOE OSTI2021

Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases

We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an excellent consistency for extrapolated energies per atom in the thermodynamic limit for ground, excited, and ionized states. We have calculated the ground state cohesion energy with both systematic and statistical errors below ≈ 0.05 eV. The ground state exhibits a fixed-node error of only 1.3(2)% of the correlation energy, suggesting an unusually high accuracy of the corresponding single-reference trial wave function. We obtain a very good agreement between optical and quasiparticle gaps that affirms the marginal impact of excitonic effects. Our most accurate results for band gaps differ from the experiments by about 0.2 eV. This difference is assigned to a combination of residual finite-size and fixed-node errors. In conclusion, we have estimated the crystal Fermi level referenced to vacuum that enabled us to calculate the edges of valence and conduction bands in agreement with experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory

Ground-state properties, such as energies and double occupancies, of a one-dimensional two-band Hubbard model are calculated using a first-principles Gutzwiller conjugate gradient minimization theory. The favorable agreement with the results from the density matrix renormalization group theory demonstrates the accuracy of our method. A rotationally invariant approach is further incorporated into the method to greatly reduce the computational complexity with a speedup of approximately 50 times. Moreover, we investigate the Mott transition between a metal and a Mott insulator by evaluating the charge gap. In conclusion, with greatly reduced computational effort, our method reproduces the phase diagram in reasonable agreement with the density matrix renormalization group theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Benchmark eA generator for leptoproduction in high-energy lepton-nucleus collisions

The upcoming electron-ion collider (EIC) will address several outstanding puzzles in modern nuclear physics. Topics such as the partonic structure of nucleons and nuclei, the origin of their mass and spin, among others, can be understood via the study of high-energy electron-proton (ep) and electron-nucleus (eA) collisions. Achieving the scientific goals of the EIC will require a novel electron-hadron collider and detectors capable to perform high-precision measurements but also dedicated tools to model and interpret the data. To aid in the latter, we present a general-purpose e A Monte Carlo generator—BeAGLE. In this paper, we provide a general description of the models integrated into BeAGLE, applications of BeAGLE in eA physics, implications for detector requirements at the EIC, and the tuning of the parameters in BeAGLE based on available experimental data. Specifically, we focus on a selection of model and data comparisons in particle production in both ep and eA collisions, where baseline particle distributions provide essential information to characterize the event. In addition, we investigate the collision geometry determination in eA collisions, which could be used as an experimental tool for varying the nuclear density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Benchmarking boron carbide equation of state using computation and experiment

Boron carbide ( B 4 C ) is of both fundamental scientific and practical interest due to its structural complexity and how it changes upon compression, as well as its many industrial uses and potential for use in inertial confinement fusion (ICF) and high-energy density physics experiments. Here, we report the results of a comprehensive computational study of the equation of state (EOS) of B 4 C in the liquid, warm dense matter, and plasma phases. Our calculations are cross-validated by comparisons with Hugoniot measurements up to 61 megabar from planar shock experiments performed at the National Ignition Facility (NIF). Our computational methods include path integral Monte Carlo, activity expansion, as well as all-electron Green's function Korringa-Kohn-Rostoker and molecular dynamics that are both based on density functional theory. We calculate the pressure-internal energy EOS of B 4 C over a broad range of temperatures ( ~ 6 × 10 3 – 5 × 10 8 K) and densities (0.025–50 g / cm 3 ). We assess that the largest discrepancies between theoretical predictions are ≲ 5 % near the compression maximum at 1– 2 × 10 6 K. This is the warm-dense state in which the K shell significantly ionizes and has posed grand challenges to theory and experiment. By comparing with different EOS models, we find a Purgatorio model (LEOS 2122) that agrees with our calculations. The maximum discrepancies in pressure between our first-principles predictions and LEOS 2122 are ~ 18 % and occur at temperatures between 6 × 10 3 – 2 × 10 5 K, which we believe originate from differences in the ion thermal term and the cold curve that are modeled in LEOS 2122 in comparison with our first-principles calculations. To account for potential differences in the ion thermal term, we have developed three new equation-of-state models that are consistent with theoretical calculations and experiment. We apply these new models to 1D hydrodynamic simulations of a polar direct-drive NIF implosion, demonstrating that these new models are now available for future ICF design studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗