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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

SPACE: 3D parallel solvers for Vlasov-Maxwell and Vlasov-Poisson equations for relativistic plasmas with atomic transformations

A parallel, relativistic, three-dimensional particle-in-cell code SPACE has been developed for the simulation of electromagnetic fields, relativistic particle beams, and plasmas. In addition to the standard second-order Particle-in-Cell (PIC) algorithm, SPACE includes efficient novel algorithms to resolve atomic physics processes such as multi-level ionization of plasma atoms, recombination, and electron attachment to dopants in dense neutral gases. SPACE also contains a highly adaptive particle-based method, called Adaptive Particle-in-Cloud (AP-Cloud), for solving the Vlasov-Poisson problems. It eliminates the traditional Cartesian mesh of PIC and replaces it with an adaptive octree data structure. The code's algorithms, structure, capabilities, parallelization strategy, and performance have been discussed. Additionally, typical examples of SPACE applications to accelerator science and engineering problems are described.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Particle collisionality in scaled kinetic plasma simulations

Kinetic plasma processes, such as magnetic reconnection, collisionless shocks, and turbulence, are fundamental to the dynamics of astrophysical and laboratory plasmas. Simulating these processes often requires particle-in-cell (PIC) methods, but the computational cost of fully kinetic simulations can necessitate the use of artificial parameters, such as a reduced speed of light and ion-to-electron mass ratio, to decrease expense. While these approximations can preserve overall dynamics under specific conditions, they introduce nontrivial impacts on particle collisionality that are not yet well understood. In this work, we develop a method to scale particle collisionality in simulations employing an artificial speed of light and/or an artificial ion-to-electron mass ratio. By introducing species-dependent scaling factors, we independently adjust inter- and intra-species collision rates to better replicate the collisional properties of the physical system. Our approach maintains the fidelity of electron and ion transport properties while preserving critical relaxation rates, such as energy exchange timescales, within the limits of weakly collisional plasma theory. Furthermore, we demonstrate the accuracy of this scaling method through benchmarking tests against theoretical relaxation rates and connecting to fluid theory, highlighting its ability to retain key transport properties. Existing collisional PIC implementations can be easily modified to include this scaling, which will enable deeper insights into the behavior of marginally collisional plasmas across various contexts.

Totorica, S. R. [Princeton Univ., NJ (United State↗
DOE OSTI2024

2D kinetic-ion simulations of inverted corona fusion targets

Laser-driven “inverted corona” fusion targets have attracted interest as a low-convergence neutron source and platform for studying kinetic physics. The scheme consists of a hollow or gas-filled spherical shell made of deuterated plastic. The shell has one or more laser entrance holes (LEH), resembling a spherical hohlraum. The laser passes through the LEH’s and illuminates the interior surface of the shell, ablating a plasma that travels inward towards the target center. Long ion mean free paths in the converging plasma can lead to significant interpenetration, atomic mix, and other kinetic effects. Here, in this work we report on numerical simulations of inverted corona targets using the kinetic-ion, fluid–electron hybrid particle-in-cell (PIC) approach in 2D RZ geometry. 2D simulations suggest that shape effects do not have a significant impact on plasma evolution and observed yield trends are primarily the result of 1D kinetic mix mechanisms. Simulations are also compared against available experimental data recorded at the OMEGA laser facility. In particular, synthetic x-ray emission images show good qualitative agreement with experimental results, albeit with an apparent timing discrepancy for the two-sided vacuum target. More generally, we demonstrate the potential of hybrid-PIC simulations for full-system modeling and experimental design, including collisional absorption of laser energy, plasma evolution, mix, and fusion burn.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Moment preserving constrained resampling with applications to particle-in-cell methods

The Moment Preserving Constrained Resampling (MPCR) algorithm for particle resampling is introduced and applied to particle-in-cell (PIC) methods to increase simulation accuracy, reduce compute cost, and/or avoid numerical instabilities. The general algorithm partitions the system space into smaller subsets and resamples the distribution within each subset. Further, the algorithm is designed to conserve any number of particle and grid moments with a high degree of accuracy (i.e. machine accuracy). The effectiveness of MPCR is demonstrated with several numerical tests, including a use-case study in gyrokinetic fusion plasma simulations. Finally, the computational cost of MPCR is negligible compared to the cost of particle evolution in PIC methods, and the tests demonstrate that periodic particle resampling yields a significant improvement in the accuracy and stability of the results.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2020

Time-step dependent force interpolation scheme for suppressing numerical Cherenkov instability in relativistic particle-in-cell simulations

The WT scheme, a piecewise polynomial force interpolation scheme with time-step dependency, is proposed in this paper for relativistic particle-in-cell (PIC) simulations. The WT scheme removes the lowest order numerical Cherenkov instability (NCI) growth rate for arbitrary time steps allowed by the Courant condition. While NCI from higher order resonances is still present, the numerical tests show that for smaller time steps, the numerical instability grows much slower than using the optimal time step found in previous studies. The WT scheme is efficient for improving the quality and flexibility of relativistic PIC simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

An implicit, conservative and asymptotic-preserving electrostatic particle-in-cell algorithm for arbitrarily magnetized plasmas in uniform magnetic fields

Here, we introduce a new electrostatic particle-in-cell algorithm capable of using large timesteps compared to particle gyro-period under a uniform external magnetic field. The algorithm extends earlier electrostatic fully implicit PIC implementations with a new asymptotic-preserving particle-push scheme that allows timesteps much larger than particle gyroperiods. In the large-timestep limit, the integrator preserves all particle drifts, while recovering the full orbit for small timesteps. The scheme allows for a seamless, efficient treatment of particles with coexisting magnetized and unmagnetized species, and conserves energy and charge exactly without spoiling implicit solver performance. We demonstrate by numerical experiment with several problems of variable species magnetization (diocotron instability, modified two-stream instability, and drift instability) that orders of magnitude wall-clock-time speedups vs. the standard fully implicit electrostatic PIC algorithm are possible without sacrificing solution accuracy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Deep Learning enabled spectral energy conversion for in situ exposure measurements

A detector-specific deep learning (DL) approach is presented for spectra-to-exposure conversion using large-format sodium iodide (NaI(Tl)) detectors deployed for in situ environmental radiation measurements in emergency response scenarios. Accurate determination of exposure from NaI spectra is challenging due to poor energy resolution, partial energy absorption, and the strong sensitivity of traditionally deployed analytical conversion methods to calibrated source geometry and pre-deployment assumptions. Here, to address these limitations, a multi-layer perceptron model was trained on a hybrid in situ /Monte Carlo dataset constructed to span a broad range of photon energies, spatial extents, and realistic deployment variability, representative of general in situ emergency response conditions. The DL model was evaluated against commonly fielded analytical approaches under matched simulation conditions, including a single-factor method, a G-function method, and a modeled pressurized ion chamber (PIC) baseline. This study was intentionally computational in scope to enable controlled, like-for-like comparisons between conversion techniques while minimizing confounding real-world variability. Comparison to the modeled PIC provides contextual benchmarking and is not intended as a field inter-comparison with deployed instruments. Across the evaluated 20 keV to 3 MeV energy range, the DL approach consistently exhibited higher accuracy and reduced variance relative to the analytical methods against a deterministically calculated exposure. This may indicate improved robustness to spectral complexity without reliance on source-, geometric-, or spectral region-specific optimization. While results do not represent real-world validation, the presented work demonstrates that deep learning may effectively learn the nonlinear detector response-to-exposure relationship for asymmetric NaI(Tl) detectors and offers a promising pathway for improving in situ exposure estimation using spectroscopic systems already integrated into initial real-time emergency response operations.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

On the control of electron heating for optimal laser radiation pressure ion acceleration

We study the onset of electron heating in intense laser–solid interactions and its impact on the spectral quality of radiation pressure accelerated ions in both hole boring and light sail regimes. Two- and three-dimensional particle-in-cell (PIC) simulations are performed over a wide range of laser and target parameters and reveal how the pulse duration, profile, polarization and target surface stability control the electron heating, the dominant ion acceleration mechanisms and the ion spectra. We find that the onset of strong electron heating is associated with the growth of the Rayleigh–Taylor-like instability at the front surface and must be controlled to produce high-quality ion beams, even when circularly polarized lasers are employed. We define a threshold condition for the maximum duration of the laser pulse that allows mitigation of electron heating and radiation pressure acceleration of narrow energy spread ion beams. The model is validated by three-dimensional PIC simulations, and the few experimental studies that reported low energy spread radiation pressure accelerated ion beams appear to meet the derived criteria. The understanding provided by our work will be important in guiding future experimental developments, for example for the ultrashort laser pulses becoming available at state-of-the-art laser facilities, for which we predict that proton beams with $\sim$ 150–250 MeV, $\sim$ 30% energy spread, and a total laser-to-proton conversion efficiency of $\sim$ 20% can be produced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Oxygen Atom Transfer as an Alternative Pathway for Oxygen–Oxygen Bond Formation

Fundamental understanding of catalytic mechanisms of water oxidation is a prerequisite for the design and development of efficient and rugged water oxidation catalysts. In this work, a detailed mechanistic study of the water oxidation mechanism of the [Ru II (npm)(4-pic) 2 (H 2 O)] 2+ (npm = 4-t-butyl-2,6-di(1',8'-naphthyrid-2'-yl)-pyridine, pic = 4-picoline) complex, [Ru II –OH 2 ] 2+ , reveals oxygen atom transfer from highly reactive ruthenium oxo intermediates to noncoordinating nitrogen atoms of the ligand as a novel route for oxygen evolution via storage of oxidizing equivalents as N-oxide groups on the ligand framework. Theoretical calculations show that the initial complex, [RuII–OH 2 ] 2+ , is transformed to a di-N-oxide [Ru II –OH 2 ,(-NO) 2 ] 2+ complex upon oxidation via facile OAT steps from Ru V =O species and that [Ru V =O,(-NO) 2 ] 3+ represents the most likely reactive species for the critical O–O bond formation. Furthermore, a new stepwise mechanism for oxygen evolution is introduced, which proceeds via coupling of Ru–O and N–O moieties producing a peroxide intermediate, [Ru V –OO–N,(-NO)] 3+ , and can compete with the water nucleophilic attack pathway for the oxygen evolution reaction. In this mechanism, a water molecule is oxidatively activated to an “oxygen atom” which is “stored” at a noncoordinating pyridine. Oxidative activation of a second water molecule, facilitated by coordination expansion of the intermediate N-oxide, generates the second oxygen atom required to produce a dioxygen molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Proton Cyclotron Waves and Pickup Ion Ring Distribution Instabilities Upstream of Mars

Proton cyclotron waves (PCWs) upstream of Mars are thought to be associated with the instabilities of pickup ions. The instabilities of pickup ions of ring distributions have larger maximum growth rates compared with beam distributions. However, observations revealed a notably‐reduced occurrence rate of PCWs for pickup ions of ring distributions. Linear instability analysis and a corresponding two‐dimensional particle‐in‐cell (PIC) simulation are performed to investigate the instabilities of pickup ion ring distributions upstream of Mars. Linear instability analysis indicates that a pickup ion ring distribution is unstable to the ion cyclotron, ion Bernstein, and mirror instabilities. The corresponding PIC simulation confirms the linear analysis results and further demonstrates that the pickup ions are scattered toward an isotropic shell distribution by the waves excited. Interestingly, the saturation energy of the waves is much lower than that driven by a corresponding pickup ion beam distribution, and mirror waves eventually dominate the system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Mechanistic investigation of the aerobic oxidation of 2-pyridylacetate coordinated to a Ru(ii) polypyridyl complex

A new ruthenium polypyridyl complex, [Ru(bpy) 2 (acpy)] + (acpy = 2-pyridylacetate, bpy = 2,2'-bipyridine), was synthesized and fully characterized. Distinct from the previously reported analog, [Ru(bpy) 2 (pic)] + (pic = 2-pyridylcarboxylate), the new complex is unstable under aerobic conditions and undergoes oxidation to yield the corresponding α-keto-2-pyridyl-acetate (acpyoxi) coordinated to the Ru II center. The reaction is one of the few examples of C–H activation at mild conditions using O 2 as the primary oxidant and can provide mechanistic insights with important implications for catalysis. Theoretical and experimental investigations of this aerobic oxidative transformation indicate that it takes place in two steps, first producing the α-hydroxo-2-pyridyl-acetate analog and then the final product. The observed rate constant for the first oxidation was in the order of 10 -2 h -1 . The reaction is hindered in the presence of coordinating solvents indicating the role of the metal center in the process. Theoretical calculations at the M06-L level of theory were performed for multiple reaction pathways in order to gain insights into the most probable mechanism. Our results= indicate that O 2 binding to [Ru(bpy) 2 (acpy)] + is favored by the relative instability of the six-ring chelate formed by the acpy ligand and the resulting Ru III -OO˙- superoxo is stabilized by the carboxylate group in the coordination sphere. C–H activation by this species involves high activation free energies (ΔG ‡ = 41.1 kcal mol -1 ), thus the formation of a diruthenium μ-peroxo intermediate, [(Ru III (bpy) 2 (O-acpy)) 2 O 2 ] 2+ via interaction of a second [Ru(bpy) 2 (acpy)] + was examined as an alternative pathway. The dimer yields two Ru IV =O centers with a low ΔG ‡ of 2.3 kcal mol -1 . The resulting Ru IV =O species can activate C–H bonds in acpy (ΔG ‡ = 23.1 kcal mol -1 ) to produce the coordinated α-hydroxo-2-pyridylacetate. Further oxidation of this intermediate leads to the α-keto-2-pyridyl-acetate product. The findings provide new insights into the mechanism of C–H activation catalyzed by transition-metal complexes using O 2 as the sole oxygen source.

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

Recent progress in microscale modeling of RF sheaths

The microscale properties of RF sheaths in the ion cyclotron range of frequencies (ICRF) are investigated by means of analytical theory, nonlinear fluid and particle-in-cell (PIC) code modeling. Previous work that parametrized RF sheath properties, specifically the RF sheath impedance and the rectified (DC) sheath potential, is generalized to include the effect of net DC current flow through the sheath. Analytical results are presented in the low frequency limit where the displacement current is negligible, and tested against results from a fluid numerical model. Here, it is shown that when the sheath draws DC electron current, the voltage rectification is reduced from the zero current case, and the electron admittance is increased. In separate but related work on the microscale model, selected cases have been simulated with PIC codes to validate, further illuminate and extend fluid model results and their parametrizations. Quantitative agreement in trends for voltage rectification and sheath admittance vs. RF driving voltage is found.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Nonthermal electron and ion acceleration by magnetic reconnection in large laser-driven plasmas

Magnetic reconnection is a fundamental plasma process that is thought to play a key role in the production of nonthermal particles associated with explosive phenomena in space physics and astrophysics. Experiments at high-energy-density facilities are starting to probe the microphysics of reconnection at high Lundquist numbers and large system sizes. We have performed particle-in-cell (PIC) simulations to explore particle acceleration for parameters relevant to laser-driven reconnection experiments. We study particle acceleration in large system sizes that may be produced soon with the most energetic laser drivers available, such as at the National Ignition Facility. In these conditions, we show the possibility of reaching the multi-plasmoid regime, where plasmoid acceleration becomes dominant. Our results show the transition from X point to plasmoid-dominated acceleration associated with the merging and contraction of plasmoids that further extend the maximum energy of the power-law tail of the particle distribution for electrons. We also find for the first time a system-size-dependent emergence of nonthermal ion acceleration in driven reconnection, where the magnetization of ions at sufficiently large sizes allows them to be contained by the magnetic field and energized by direct X point acceleration. For feasible experimental conditions, electrons and ions can attain energies of ϵ max , e / k B T e > 100 and ϵ max , i / k B T i > 1000 . Using PIC simulations with binary Monte Carlo Coulomb collisions, we study the impact of collisionality on plasmoid formation and particle acceleration. The implications of these results for understanding the role reconnection plays in accelerating particles in space physics and astrophysics are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Comparison of 1D and 2D particle-in-cell simulations for DC magnetron sputtering discharges

One-dimensional and two-dimensional particle-in-cell (PIC)/Monte Carlo collision simulations are performed for a balanced direct current magnetron sputtering (DCMS) discharge. The plasma parameters obtained by both simulations above the target racetrack share similar features and magnitudes under similar discharge intensities, i.e., similar local discharge current densities. The commonly observed high-energy tail of electron energy distribution in DCMS discharges is reproduced in both simulations. Additionally, the accuracy and applicability of using onedimensional simulations to qualitatively investigate the characteristics of balanced DCMS discharge are confirmed. In terms of capturing the key physical mechanisms in DCMS, one-dimensional PIC simulation is an efficient method, which could largely alleviate the computational expense and preserve the physical fidelity of modeling results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Particle-in-cell Monte Carlo-collision modeling of non-ideal effects in wave-heated dense microplasmas

A computational model for non-ideal plasma effects during the time evolution of a second-stage laser-heated discharge at high pressures is presented. The model extends a classical one-dimensional particle-in-cell Monte Carlo-collision (PIC-MCC) approach coupled with Maxwell's equations for the laser-heating process of a xenon plasma at 300 K temperature and 10–100 bar pressure. Plasma non-ideality resulting from Coulomb coupling at high plasma densities is manifested as a depression in the effective ionization potential of atoms and enhanced collision cross sections. These non-ideal effects are represented using the Ecker–Kröll model in the context of the PIC-MCC approach. We find that full ionization of the plasma is obtained on the picosecond timescale, starting from the skin layer and quickly expanding throughout the domain through an anomalous extension of the skin depth. More critically, we show that the inclusion of the non-ideal plasma effects results in more rapid ionization compared to an ideal plasma, especially at higher pressures. The ionization delay reduction is of the order of a fraction of a picosecond, corresponding to a 16% decrease at 100 bar. As the amplitude of the wave field is lowered, the ionization rate is lowered, making the plasma non-ideality effects more prominent.

Solmaz, Evrim (ORCID:0000000211830881)↗
DOE OSTI2021

Computing the Paschen curve for argon with speed-limited particle-in-cell simulation

Upon inclusion of collisions, the speed-limited particle-in-cell (SLPIC) simulation method successfully computed the Paschen curve for argon. The 1D3V simulations modeled an electron cascade across an argon-filled capacitor, including electron-neutral ionization, electron-neutral elastic collisions, electron-neutral excitation, and ion-induced secondary electron emission. In electrical breakdown, the timescale difference between ion and electron motion makes traditional PIC methods computationally slow. To decrease this timescale difference and speed up computation, here we used SLPIC, a time-domain algorithm that limits the speed of the fastest electrons in the simulation. The SLPIC algorithm facilitates a straightforward, fully kinetic treatment of dynamics and collisions. SLPIC was as accurate as PIC, but ran up to 200 times faster. SLPIC accurately computed the Paschen curve for argon over three orders of magnitude in pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A particle-in-cell code comparison for ion acceleration: EPOCH, LSP, and WarpX

There are now more Particle-in-Cell (PIC) codes than ever before that researchers use to simulate intense laser-plasma interactions. To date, there have been relatively few direct comparisons of these codes in the literature, especially for relativistic intensity lasers interacting with thin overdense targets. To address this we perform a code comparison of three PIC codes: EPOCH, LSP, and WarpX for the problem of laser-driven ion acceleration in a 2D(3v) geometry for a 10 20 W cm -2 intensity laser. We examine the plasma density, ion energy spectra, and laser-plasma coupling of the three codes and find strong agreement. We also run the same simulation 20 times with different random seeds to explore statistical fluctuations of the outputs. We then compare the execution times and memory usage of the codes (without “tuning” to improve performance) using between 1 and 48 processors on one node. We provide input files to encourage larger and more frequent code comparisons in this field.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Particle-in-cell modeling of plasma jet merging in the large-Hall-parameter regime

The merging process of magnetized plasma jets with parameters relevant to the plasma-jet-driven magneto-inertial fusion (PJMIF) design and the plasma liner experiment (PLX) is modeled by fully kinetic particle-in-cell (PIC) simulations in one and two spatial dimensions. Here, the modified two-stream instability is identified to be the main mechanism responsible for stopping the plasma jets and preventing species interpenetration. The electron and ion Hall parameters of the merged plasma are greater than unity, and the plasma β is close to unity, which is the desired characteristic of planned experiments at PLX. Our 2D PIC simulations validate the results of the radiation magneto-hydrodynamics code FLASH, which will be the primary tool for modeling various stages of future PJMIF experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗