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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.

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

Laser-driven collisionless shock acceleration of ions from near-critical plasmas

Here, this paper overviews experimental and numerical results on acceleration of narrow energy spread ion beams by an electrostatic collisionless shockwave driven by 1 μm (Omega EP) and 10 μm (UCLA Neptune Laboratory) lasers in near critical density CH and He plasmas, respectively. Shock waves in CH targets produced high-energy ~50 MeV protons (ΔE/E of ≤30%) and 314 MeV C 6+ ions (ΔE/E of ≤10%). Observation of acceleration of both protons and carbon ions to similar velocities is consistent with reflection of particles off the moving potential of a shock front. For shocks driven by CO 2 laser in a gas jet, ~30 MeV peak in He ion spectrum was detected. Particle-in-cell simulations indicate that regardless of the target further control over its density profile is needed for optimization of accelerated ion beams in part of energy spread, yield and maximum kinetic energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Accelerated kinetic Monte Carlo: A case study; vacancy and dumbbell interstitial diffusion traps in concentrated solid solution alloys

Vacancy and self-interstitial atomic diffusion coefficients in concentrated solid solution alloys can have a non-monotonic concentration dependence. Here, the kinetics of monovacancies and $\langle$100$\rangle$ dumbbell interstitials in Ni–Fe alloys are assessed using lattice kinetic Monte Carlo (kMC). The non-monotonicity is associated with superbasins, which impels using accelerated kMC methods. Detailed implementation prescriptions for first passage time analysis kMC (FPTA-kMC), mean rate method kMC (MRM-kMC), and accelerated superbasin kMC (AS-kMC) are given. The accelerated methods are benchmarked in the context of diffusion coefficient calculations. The benchmarks indicate that MRM-kMC underestimates diffusion coefficients, while AS-kMC overestimates them. In this application, MRM-kMC and AS-kMC are computationally more efficient than the more accurate FPTA-kMC. Our calculations indicate that composition dependence of migration energies is at the origin of the vacancy’s non-monotonic behavior. In contrast, the difference between formation energies of Ni–Ni, Ni–Fe, and Fe–Fe dumbbell interstitials is at the origin of their non-monotonic diffusion behavior. Additionally, the migration barrier crossover composition—based on the situation where Ni or Fe atom jumps have lower energy barrier than the other one—is introduced. KMC simulations indicate that the interplay between composition dependent crossover of migration energy and geometrical site percolation explains the non-monotonic concentration-dependence of atomic diffusion coefficients.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling laser-driven ion acceleration with deep learning

Developments in machine learning promise to ameliorate some of the challenges of modeling complex physical systems through neural-network-based surrogate models. High-intensity, short-pulse lasers can be used to accelerate ions to mega-electronvolt energies, but to model such interactions requires computationally expensive techniques such as particle-in-cell simulations. Multilayer neural networks allow one to take a relatively sparse ensemble of simulations and generate a surrogate model that can be used to rapidly search the parameter space of interest. In this study, we created an ensemble of over 1,000 simulations modeling laser-driven ion acceleration and developed a surrogate to study the resulting parameter space. A neural-network-based approach allows for rapid feature discovery not possible for traditional parameter scans given the computational cost. A notable observation made during this study was the dependence of ion energy on the pre-plasma gradient length scale. While this methodology harbors great promise for ion acceleration, it has ready application to all topics in which large-scale parameter scans are restricted by significant computational cost or relatively large, but sparse, domains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

High gradient off-axis coupled C-band Cu and CuAg accelerating structures

Here, we report the high gradient testing results of two single-cell off-axis coupled standing wave accelerating structures. Two brazed standing wave off-axis coupled structures with the same geometry were tested: one made of pure copper (Cu) and one made of a copper–silver (CuAg) alloy with a silver concentration of 0.08%. A peak surface electric field of 450 MV/m was achieved in the CuAg structure for a klystron input power of 14.5 MW and a 1 μs pulse length, which was 25% higher than the peak surface electric field achieved in the Cu structure. The superb high gradient performance was achieved because of the two major optimizations in the cavity's geometry: (1) the shunt impedance of the cavity was maximized for a peak surface electric field to accelerating gradient ratio of ~2 for a fully relativistic particle, and (2) the peak magnetic field enhancement due to the input coupler was minimized to limit pulse heating. These tests allow us to conclude that C-band accelerating structures can operate at peak fields similar to those at higher frequencies while providing a larger beam iris for improved beam transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Magneto-optical measurement of magnetic field and electrical current on a short pulse high energy pulsed power accelerator

We describe a direct magneto-optical approach to measuring the magnetic field driven by a narrow pulse width (<10 ns), 20 kA electrical current flow in the transmission line of a high energy pulsed power accelerator. The magnetic field and electrical current are among the most important operating parameters in a pulsed power accelerator and are critical to understanding the properties of the radiation output. However, accurately measuring these fields and electrical currents using conventional pulsed power diagnostics is difficult due to the strength of ionizing radiation and electromagnetic interference. Our approach uses a fiber coupled laser beam with a rare earth element sensing crystal sensor that is highly resistant to electromagnetic interference and does not require external calibration. Here, we focus on device theory, operating parameters, results from an experiment on a high energy pulsed power accelerator, and comparison to a conventional electrical current shunt sensor.

42 ENGINEERING↗
DOE OSTI2024

Acceleration mechanisms of energetic ion debris in laser-driven tin plasma EUV sources

Laser-driven tin plasmas are driving new-generation nanolithography as sources of extreme ultraviolet (EUV) radiation centered at 13.5 nm. A major challenge facing industrial EUV source development is predicting energetic ion debris produced during the plasma expansion that may damage the sensitive EUV channeling multilayer optics. Gaining a detailed understanding of the plasma dynamics and ion acceleration mechanisms in these sources could provide critical insights for designing debris mitigation strategies in future high-power EUV sources. Here, we develop a fully kinetic model of tin-EUV sources using one-dimensional particle-in-cell simulations to study ion debris acceleration, which will be valuable for cross-validation of radiation-hydrodynamic simulations. An inverse-bremsstrahlung heating operator is used to model the interaction of a tin target with an Nd:YAG laser, and thermal conduction is included through a Monte Carlo Coulomb collision operator. While the large-scale evolution is in reasonable agreement with analogous hydrodynamic simulations, the significant timescale for collisional equilibration between electrons and ions allows for the development of prominent two-temperature features. A collimated flow of energetic ions is produced with a spectrum that is significantly enhanced at high energies compared to fluid simulations. The dominant acceleration mechanism is found to be a large-scale electric field supported mainly by the electron pressure gradient, which is enhanced in the kinetic simulations due to the increased electron temperature. We discuss the implications of these results for future modeling of tin-EUV sources and the development of debris mitigation schemes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Quasi-monoenergetic ion acceleration and neutron generation from laser-driven transverse collisionless shocks

Experiments using the OMEGA EP laser system were performed to study collisionless shock acceleration of ions driven by the interaction of a relativistically intense laser pulse with underdense plasma. The energy spectrum of accelerated ions in the direction transverse to laser propagation is measured to have several narrow-band peaks which are quasi-monoenergetic with a typical energy bandwidth of 3%. In deuterium plasmas, these ions generate a significant number of fast fusion neutrons. Particle-in-cell simulations confirm that these ions were accelerated by the interaction of transverse shocks and that the appearance of quasi-monoenergetic spectral features depends on the growth of an ion-electron two-stream instability during the interaction.

Kordell, P. (ORCID:0000000321456317)↗
DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2026

Focusing of laser-accelerated ions with spherically curved targets

A theoretical model for laser-accelerated ion focusing from spherically curved targets using a Gaussian self-similar solution is presented. This model describes the evolution of the focal location and focal radius with final ion energy and the initial radial boundary of the ions, the latter being a function of both target geometry and the ion acceleration radius for a given ion energy. The theory is supported by particle-in-cell simulations of a variety of target shapes with varying radii of curvature and target opening angles, as well as variations in the injected electron beam radius and energy spectrum. The theory and simulations suggest that the focal location varies linearly with the radius of curvature, with the square root of the ratio of ion energy to effective electron temperature, and monotonically increases with the energy-dependent ratio of the initial ion radial boundary to the radius of curvature. Considering ponderomotive acceleration, this suggests that the focal length should scale inversely with intensity, $(I_Lλ_L^2)$ −1/4 , suggesting a 10× increase in intensity will reduce the focal distance by ̃1.8× for a given ion energy.

Physics - Plasma physics↗
DOE OSTI2026

Nozzle geometry optimization for high-current aluminum ion beam acceleration via direct plasma injection scheme

We report the generation of a record aluminum ion beam current exceeding 58 mA at the Al 11+ charge state, accelerated to an energy of 5.5 MeV using the direct plasma injection scheme, which integrates a laser ion source (LIS) with a radio frequency quadrupole (RFQ) accelerator. The effect of nozzle geometry on beam extraction was systematically investigated using 8 and 12 mm tapered designs and an 18 mm cylindrical configuration. The 18 mm nozzle achieved the highest Al 11+ beam current, while the 12 mm aperture provided a favorable balance between beam intensity and current density. Beam extraction simulations confirmed effective RFQ matching across multiple charge states, and solenoidal field tuning further enhanced plasma collimation. This work not only establishes a new benchmark for high-current ion beam generation but also provides a fundamental understanding of plasma–beam interface dynamics crucial for the next generation of high-intensity particle accelerators, particularly those employing LIS-RFQ systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A molecular view of peptoid-induced acceleration of calcite growth

The extensive deposits of calcium carbonate (CaCO 3 ) generated by marine organisms constitute the largest and oldest carbon dioxide (CO 2 ) reservoir. These organisms utilize macromolecules like peptides and proteins to facilitate the nucleation and growth of carbonate minerals, serving as an effective method for CO 2 sequestration. However, the precise mechanisms behind this process remain elusive. In this study, we report the use of sequence-defined peptoids, a class of peptidomimetics, to achieve the accelerated calcite step growth kinetics with the molecular level mechanistic understanding. By designing peptoids with hydrophilic and hydrophobic blocks, we systematically investigated the acceleration in step growth rate of calcite crystals using in situ atomic force microscopy (AFM), varying peptoid sequences and concentrations, CaCO 3 supersaturations, and the ratio of Ca 2+ / HCO 3 − . Mechanistic studies using NMR, three-dimensional fast force mapping (3D FFM), and isothermal titration calorimetry (ITC) were conducted to reveal the interactions of peptoids with Ca 2+ and HCO 3 − ions in solution, as well as the effect of peptoids on solvation and energetics of calcite crystal surface. Our results indicate the multiple roles of peptoid in facilitating HCO 3 − deprotonation, Ca 2+ desolvation, and the disruption of interfacial hydration layers of the calcite surface, which collectively contribute to a peptoid-induced acceleration of calcite growth. These findings provide guidelines for future design of sequence-specific biomimetic polymers as crystallization promoters, offering potential applications in environmental remediation (such as CO 2 sequestration), biomedical engineering, and energy storage where fast crystallization is preferred.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Accelerated Fuel Qualification of Fast Modular Reactor Fuel in a Thermal Reactor: Modeling and Simulation Paired with Irradiation Testing

The accelerated fuel qualification (AFQ) methodology is applied by simulating accelerated fuel tests of the General Atomics Electromagnetic Systems’ fuel system for its 44-MW(electric) gas-cooled, fast-spectrum fast modular reactor (FMR). This fuel is comprised of UO 2 pellets in SiGA® cladding, a silicon carbide ceramic matrix composite. Fast reactors, like the FMR, offer many benefits, including high fuel utilization and flexibility, but may require a lengthy material design process if tests are performed using fast neutron irradiation alone. A thermal neutron irradiation can instead be used to rapidly test how well key components of the current material models extend to high burnup. Thermal neutrons produce a different radial power distribution within the pin than fast neutrons. However, the temperature and burnup values for the two neutron types are comparable, and the differences between the simulated fuel responses are relatively small, demonstrating the weak sensitivity of the physics-based fuel model calculations on the neutron type and the irradiation rate. Furthermore, the deformation of the SiGA cladding saturates after about 1 displacement per atom for both neutron spectra. In an accelerated fuel test, the irradiation time required to reach the target fuel burnup can be reduced by a factor of 3 by using a small rodlet with a 45% smaller pellet diameter while maintaining the same linear power. Therefore, the time for data collection up to high burnup can be significantly reduced while maintaining the same temperature profile, which largely determines the material response. Tests of fuel rodlets of standard and compact size will be carried out in the Idaho National Laboratory’s Advanced Test Reactor (ATR), including full size and compact rodlets with varying gap sizes. By applying physics-based mechanistic modeling and simulation in accordance with the AFQ methodology, this type of compact rodlet testing in a thermal test reactor captures the necessary phenomena to test fuel material models up to high burnup and to simulate the expected impact of fast neutron radiation on the fuel in FMR operations. Finally, this approach to testing fast reactor fuels in existing thermal test reactors, paired with advanced physics-based mechanistic modeling and simulation, is expected to be applicable to a range of advanced fuels and will decrease the overall fuel qualification timeframe from decades to years.

Advanced test reactor (ATR)↗
DOE OSTI2021

Accelerating boundary analog of a Kerr black hole

An accelerated boundary correspondence (i.e. a flat spacetime accelerating mirror trajectory) is derived for the Kerr spacetime, with a general formula that ranges from the Schwarzschild limit (zero angular momentum) to the extreme maximal spin case (yielding asymptotic uniform acceleration). Here, the beta Bogoliubov coefficients reveal the particle spectrum is a Planck distribution at late times with temperature cooler than a Schwarzschild black hole, due to the 'spring constant' analog of angular momentum. The quantum stress tensor indicates a constant emission of energy flux at late times consistent with eternal thermal equilibrium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Spurious solar-wind effects on acceleration noise in LISA Pathfinder

Spurious solar-wind effects are a potential noise source in future Laser Interferometer Space Antenna (LISA) measurements. One noise coupling mechanism is constrained by estimating solar-wind effects on acceleration noise in LISA Pathfinder (LPF). While LISA is designed for drag-free differential measurement, predicting the realistic impact both bounds the operational environment and assesses whether LISA could provide serendipitous space-weather observations. Data from NASA's Advanced Composition Explorer (ACE), situated at the L1 Lagrange point, serves as a reliable source of solar-wind data. The data sets are compared over the 114 d time period from 1 March 2016 to 23 June 2016. This period gives the longest readily-available open data set, without interference from other commissioning activities. To evaluate space weather effects, the data from both satellites are formatted, gap-filled/interpolated, and fast-Fourier transformed for amplitude spectral density and coherence comparisons. Solar wind effects are not seen in a coherence plot between LPF and ACE; modest coherence in the planned LISA observational frequency band can be attributed to chance. This result indicates that measurable correlation due to solar-wind acceleration noise over 3 month timescales will be a negligible noise source. LISA is unlikely to inform solar wind measurements routinely. Another source of noise from the Sun, solar radiation pressure, is estimated to impart greater acceleration noise, but has yet to be analyzed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

X-ray scattering signatures of early-time accelerations in iodine dissociation

Ultrafast time-resolved x-ray scattering (TRXS) from a photoexcited molecular ensemble measures a distribution $S(Q, τ)$ of the x-ray momentum transfer Q and pump-probe delay τ in which all modes of motion induced by the excitation overlap. Frequency-resolved x-ray scattering (FRXS) based on $\tilde {S}\left(Q,\omega \right)$ separates each oscillation and dissociation channel in the TRXS data, enabling measurements of vibrational frequencies and phases, and dissociation velocities and time shifts. In this work, we extend FRXS analysis to study early-time accelerations as well. We show how these appear as diffuse scattering patterns with characteristic phase evolution in FXRS and we develop a set of transformations that isolate individual channels to measure the early-time accelerated motion. This procedure is used to analyze diatomic iodine x-ray scattering data with multiple dissociations, and the ability of this technique to characterize early-time accelerations of one dissociation channel even in the presence of another dissociation is demonstrated.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Convolutional neural network based non-iterative reconstruction for accelerating neutron tomography *

Abstract Neutron computed tomography (NCT), a 3D non-destructive characterization technique, is carried out at nuclear reactor or spallation neutron source-based user facilities. Because neutrons are not severely attenuated by heavy elements and are sensitive to light elements like hydrogen, neutron radiography and computed tomography offer a complementary contrast to x-ray CT conducted at a synchrotron user facility. However, compared to synchrotron x-ray CT, the acquisition time for an NCT scan can be orders of magnitude higher due to lower source flux, low detector efficiency and the need to collect a large number of projection images for a high-quality reconstruction when using conventional algorithms. As a result of the long scan times for NCT, the number and type of experiments that can be conducted at a user facility is severely restricted. Recently, several deep convolutional neural network (DCNN) based algorithms have been introduced in the context of accelerating CT scans that can enable high quality reconstructions from sparse-view data. In this paper, we introduce DCNN algorithms to obtain high-quality reconstructions from sparse-view and low signal-to-noise ratio NCT data-sets thereby enabling accelerated scans. Our method is based on the supervised learning strategy of training a DCNN to map a low-quality reconstruction from sparse-view data to a higher quality reconstruction. Specifically, we evaluate the performance of two popular DCNN architectures—one based on using patches for training and the other on using the full images for training. We observe that both the DCNN architectures offer improvements in performance over classical multi-layer perceptron as well as conventional CT reconstruction algorithms. Our results illustrate that the DCNN can be a powerful tool to obtain high-quality NCT reconstructions from sparse-view data thereby enabling accelerated NCT scans for increasing user-facility throughput or enabling high-resolution time-resolved NCT scans.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗