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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Direct observations of shape fluctuation in long-time atomistic simulations of metallic nanoclusters

Metallic nanoclusters are functional materials whose unique physical and chemical properties are sensitively controlled by their shapes and structures. An in-depth understanding of their morphological stability is therefore of crucial importance. It has been well documented by transmission electron microscopy (TEM) studies that metallic nanoclusters can interconvert between different isomers. However, the relevant mechanisms remain elusive because the timescales of such shape fluctuations are too short to be resolved experimentally and yet too long for conventional atomistic simulations. By employing massively parallel accelerated molecular dynamics (AMD) simulations reaching timescales of milliseconds, here we provide a clear description of the dynamical processes leading to shape fluctuation in metallic nanoclusters of platinum, silver, copper, and gold at different sizes and temperatures. In all these materials, direct transformations between face-centered-cubic and fivefold symmetric structures (decahedron or icosahedron) are observed away from the melting point. These transitions occur following either a slip-mediated twinning mechanism or a surface-reconstruction driven process. The identified pathways are shown to be reversible, allowing for genuine shape fluctuation processes that do not involve melting or other external factors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

NONTHERMALLY DOMINATED ELECTRON ACCELERATION DURING MAGNETIC RECONNECTION IN A LOW-β PLASMA

By means of fully kinetic simulations, we investigate electron acceleration during magnetic reconnection in a nonrelativistic proton–electron plasma with conditions similar to solar corona and flares. We demonstrate that reconnection leads to a nonthermally dominated electron acceleration with a power-law energy distribution in the nonrelativistic low-β regime but not in the high-β regime, where β is the ratio of the plasma thermal pressure and the magnetic pressure. The accelerated electrons contain most of the dissipated magnetic energy in the low-β regime. A guiding-center current description is used to reveal the role of electron drift motions during the bulk nonthermal energization. We find that the main acceleration mechanism is a Fermi-type acceleration accomplished by the particle curvature drift motion along the electric field induced by the reconnection outflows. Although the acceleration mechanism is similar for different plasma β, low-β reconnection drives fast acceleration on Alfvénic timescales and develops power laws out of thermal distribution. The nonthermally dominated acceleration resulting from magnetic reconnection in low-β plasma may have strong implications for the highly efficient electron acceleration in solar flares and other astrophysical systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Parallel Simulation of Beam Dynamics in Particle Accelerators [Slides]

Particle accelerators are among the most versatile and important tools of scientific discovery. The Nation's accelerators are responsible for a wealth of advances in materials science, chemistry, the biosciences, particle physics, and nuclear physics. They also have important applications to national security, the environment, energy, medicine, and on the quality of people's lives. LANL has a long history of making pioneering contributions to Accelerator Science including key contributions to the field of Computational Accelerator Physics. These include the development of early beam dynamics codes with space charge (such as PARMILA and PARMELA), the development of rf cavity codes and magnet codes (including Poisson and Superfish), and the development and distribution of codes to the accelerator community through the Los Alamos Accelerator Code Group. LANL researchers also helped pioneer the development of massively parallel space-charge codes. In project t22_accelsim we have moved beyond electrostatic models of collective effects (i.e., solving the Poisson equation in the bunch frame) to fully electromagnetic models based on the Lienard-Wiechert formalism. This approach enables the large-scale simulation of radiation production and collective effects in high brightness electron beams. This is highly relevant to LANL given its future goal of developing an X-ray Free Electron Laser (XFEL). It also directly impacts a LANL LDRD project to develop an undulator-based non-invasive beam profile monitor for beams created in laser-plasma accelerator systems.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Small uranium and oxygen interstitial clusters in UO 2 : An empirical potential study

The aggregation of defect clusters in UO 2 under irradiations creates dislocation loops and cavities, which in turn contribute to swelling of the fuels, leading to detrimental pellet-clad mechanical interactions. The kinetics of the defect clusters, however, have received less attention and are not well understood. As such, using two interatomic potentials, the Morelon potential and a many-body model by Cooper, Rushton, and Grimes (CRG), the energetics and kinetics of small uranium interstitial clusters, with and without bound oxygen interstitials, are investigated with molecular dynamics and accelerated molecular dynamics simulations. For the single bound anti-Schottky interstitial cluster (U i 2O i ), both potentials find the interstitialcy migration mechanism to be a low barrier migration mechanism. However, for the CRG potential, an oxygen Frenkel pair assisted interstitial cluster migration mechanism with a lower migration barrier is identified during accelerated molecular dynamics simulations. For the Morelon potential, the interstitial clusters have geometrically compact structures, and small interstitial clusters (two and three anti-Schottky clusters) are more mobile than the single bound anti-Schottky interstitial cluster; for the CRG potential, the interstitial clusters have geometrically non-compact structures, yielding a more complex energy landscape. The rapid migration of interstitials and interstitial clusters are important for the irradiation response of UO 2 and correlates well with the very low barriers reported in a few historic experimental studies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Laser–solid interaction studies enabled by the new capabilities of the iP2 BELLA PW beamline

The new capabilities of the short focal length, high intensity beamline, named iP2, at the BELLA Center will extend the reach of research in high energy density science, including accessing new regimes of high gradient ion acceleration and their applications. This 1 Hz system will provide an on-target peak intensity beyond 1021 W/cm2 with a temporal contrast ratio of <10−14 that will be enabled by the addition of an on-demand double plasma mirror setup. An overview of the beamline design and the main available diagnostics are presented in this paper as well as a selection of accessible research areas. As a demonstration of the iP2 beamline's capabilities, we present 3D particle-in-cell simulations of ion acceleration in the magnetic vortex acceleration regime. The simulations were performed with pure hydrogen targets and multi-species targets. Proton beams with energy up to 125 MeV and an approximately 12° full angle emission are observed as preplasma scale length and target tilt are varied. The number of accelerated protons is on the order of 109/MeV/sr for energies above 60 MeV.

Hakimi, Sahel (ORCID:000000022493564X)↗
DOE OSTI2026

Collider-quality electron bunches from an all-optical plasma photoinjector

We present an approach for generating collider-quality electron bunches using a plasma photoinjector. The approach leverages recently developed techniques for the spatiotemporal control of laser pulses to produce a moving ionization front in a nonlinear plasma wave. The moving ionization front generates an electron bunch with a current profile that balances the longitudinal electric field of an electron beam-driven plasma wave, creating a uniform accelerating field across the bunch. Particle-in-cell (PIC) simulations of the ionization stage show the formation of an electron bunch with 220 pC charge and low emittance (ɛ 𝑥 = 171 nm rad, ɛ 𝑦 = 76 nm rad). Quasistatic PIC simulations of the acceleration stage show that the bunch is efficiently accelerated to 24 GeV over 2 m with a final energy spread of less than 1% and emittances of ɛ 𝑥 = 189 nm rad and ɛ 𝑦 = 80 nm rad. This high-quality electron bunch meets the requirements outlined by the Snowmass process for intermediate-energy colliders and compares favorably to the beam quality of proposed and existing accelerator facilities. The results establish the feasibility of plasma photoinjectors for future collider applications making a significant step toward the realization of high-luminosity, compact accelerators for particle physics research.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Large-scale Compression Acceleration during Magnetic Reconnection in a Low- β Plasma

In solar flares and other astrophysical systems, a major challenge for solving the particle acceleration problem associated with magnetic reconnection is the enormous scale separation between kinetic scales and the observed reconnection scale. Because of this, it has been difficult to draw any definite conclusions by just using kinetic simulations. A particle acceleration model that solves the energetic particle transport equation can capture the main acceleration physics found in kinetic simulations and thus provide a practical way to make observable predictions and directly compare model results with observations. Here we study compression particle acceleration in magnetic reconnection by solving the Parker (diffusion–advection) transport equation using velocity and magnetic fields from two-dimensional magnetohydrodynamics (MHD) simulations of a low-β high-Lundquist-number reconnection layer. We show that the compressible reconnection layer can give significant particle acceleration, leading to the formation of power-law particle energy distributions. We analyze the acceleration rate and find that the acceleration in the reconnection layer is a mixture of first- and second-order Fermi processes. When including a guide field, we find that the spectrum becomes steeper and both the power-law cutoff energy and maximum particle energy decrease as plasma becomes less compressible. This model produces a 2D particle distribution that one can use to generate a radiation map and directly compare with solar flare observations. This provides a framework to explain particle acceleration at large-scale astrophysical reconnection sites, such as solar flares.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Significant acceleration of solid-state NMR simulations via three-angle powder averaging

The anisotropic frequency shifts imparted onto the NMR resonance frequency depend on the spherical angular coordinates that describe the orientations of the NMR interaction tensors with respect to the applied magnetic field direction. Experiments performed using magic-angle spinning, however, gain a dependence on a third angle: the rotor phase γ. Traditionally, a carousel average is performed to integrate over γ, which leads to a slow convergence of intensities without contributing to the underlying powder patterns. Herein, we show an order of magnitude acceleration in computation time may be obtained by including the γ-averaging into the main powder average to eliminate redundant calculation of resonance frequencies.

magic-angle spinning↗
DOE OSTI2015

DIFFUSIVE SHOCK ACCELERATION OF HIGH-ENERGY CHARGED PARTICLES AT FAST INTERPLANETARY SHOCKS: A PARAMETER SURVEY

We present results from numerical simulations of the acceleration of solar energetic particles (SEPs) associated with strong, fast, and radially propagating interplanetary shocks. We focus on the phase of the SEP event at the time of the shock passage at 1 AU, which is when the peak intensity at energies below a few MeV is the highest. The shocks in our study start between 2 and 10 solar radii and propagate beyond 1 AU. We study the effect of various shock and particle input parameters, such as the spatial diffusion coefficient, shock speed, solar wind speed, initial location of the shock, and shock deceleration rate, on the total integrated differential intensity, I, of SEPs with kinetic energies > 10 MeV. I is the integral over energy of the differential intensity spectrum at the time of the shock passage at 1 AU. We find that relatively small changes in the parameters can lead to significant event-to-event changes in I. For example, a factor of 2 increase in the diffusion coefficient at a given energy and spatial location, can lead to a decrease in I by as much as a factor of 50. This may help explain why there are fewer large SEP events seen during the current solar maximum compared to previous maxima. It is known that the magnitude of the interplanetary magnetic field is noticeably weaker this solar cycle than it was in the previous cycle and this will naturally lead to a somewhat larger diffusion coefficient of SEPs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Accelerating nuclear fuel development and qualification: Modeling and simulation integrated with separate-effects testing

In this work, an approach to transform and accelerate nuclear fuel development and qualification is outlined. The approach exploits advanced modeling and simulation at the outset to inform constituent and system selection and to enable integral fuel performance analyses. Analyses using these tools identify and prioritize the most important fuel performance parameters and phenomena for subsequent targeted characterization with separate-effects tests. Separate-effects testing spans out-of-pile and in-pile tests and is meant to iterate with and inform engineering-scale integral fuel performance analyses throughout the development process. Exercising this cycle in an agile fashion will increase confidence in the integral fuel performance predictions while reducing uncertainties. This process sets the stage for executing a much more limited set of well-defined integral irradiation tests designed to validate engineering-scale fuel performance codes and to confirm the performance and safety of the fuel system under prototypic conditions. This approach will reduce the time for development and qualification of a new fuel system, and it will also reduce associated costs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

ExaWorks: Workflows for Exascale

Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. These software combinations and integrations, however, are difficult to achieve due to challenges of coordination and deployment of heterogeneous software components on diverse and massive platforms. We present the ExaWorks project, which can address many of these challenges: ExaWorks is leading a co-design process to create a workflow Software Development Toolkit (SDK) consisting of a wide range of workflow management tools that can be composed and interoperate through common interfaces. We describe the initial set of tools and interfaces supported by the SDK, efforts to make them easier to apply to complex science challenges, and examples of their application to exemplar cases. Furthermore, we discuss how our project is working with the workflows community, large computing facilities as well as HPC platform vendors to sustainably address the requirements of workflows at the exascale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W

Due to its enviable properties, tungsten is a leading candidate plasma facing material in nuclear fusion reactors. However, like many other metals, tungsten is known to be affected by the high doses of helium atoms incoming from the plasma. Indeed, the implanted interstitial helium atoms cluster together and, upon reaching a critical cluster size, convert into substitutional nanoscale He bubbles. These bubbles then grow by absorbing further interstitial clusters from the matrix. This process can lead to deleterious changes in microstructure, degradation of mechanical properties, and contamination of the plasma. In order to better understand the growth process, we use traditional and accelerated molecular dynamics simulations to investigate the interactions between interstitial He clusters and pre-existing bubbles. These interactions are characterized in terms of thermodynamics and kinetics. We show that the proximity of the bubble leads to an enhancement of the trap mutation rate and, consequently, to the nucleation of satellite bubbles in the neighborhood of existing ones. We also uncover a number of mechanisms that can lead to the subsequent annihilation of such satellite nanobubbles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

SU-E-T-401: Evaluation of TG-43 Dose Calculation Accuracy for SAVI-Based Accelerated Partial Breast Irradiation (APBI) Via Monte Carlo Simulations

Purpose: The current standard TG-43 dose calculation method for SAVI-based Accelerated Partial Breast Irradiation (APBI) assumes an ideal geometry of infinite homogeneous water. However, in SAVI treatments, the air cavity inside the device and the short source-to-skin distance raise concerns about the dose accuracy of the TG-43 method. This study is to evaluate TG-43 dose calculation accuracy in SAVI treatments using Monte Carlo (MC) simulations. Methods: We recalculated the dose distributions of 15 APBI patients treated with SAVI devices, including five cases with a size of 6–1, five with 8−1 and five with 10−1, using our in-house developed fast MC dose package for HDR brachytherapy (gBMC). A phase-space file was used to model the Ir-192 HDR source. For each case, the patient CT was converted into a voxelized phantom and the dwell positions and times were extracted from treatment plans for MC dose calculations. Clinically relevant dosimetric parameters of the recalculated dose were compared to those computed via the TG-43 approach. Results: A systematic overestimation of doses was found for the 15 cases in TG-43 results, with D90, V150, and V200 for PTV-eval 2.8±1.8%, 2.0±2.2%, and 1.8±3.5% higher than MC results. TG-43 also overestimated the dose to skin with the maximum dose 4.4±8.4% higher on average. The relatively large standard deviation seen in the difference of maximum skin dose is partially ascribed to the statistical uncertainty of MC simulations when computing the maximum dose. It took gBMC ∼1 minute to compute dose for a SAVI plan. Conclusion: The high efficiency of our gBMC package facilitated the studies with a relatively large number of cases. An overestimation of TG-43 doses was found when using this MC package to recompute doses in SAVI cases. Clinical utilization of TG-43 dose calculation method in this scenario should be aware of this fact.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

HiPACE++ v0.1

Hipace++ is the new implementation of the DESY-LBNL code Hipace (not distributed nor licensed) for plasma acceleration, relying on the quasi-static particle-in-cell (PIC) method, enabling fast and accurate simulations of plasma accelerators for problems satisfying the quasi-static approximation. Plasma acceleration is a priority in the ATAP division, and such problems represent a wide range of parameters. Hipace++ is an HPC (high-performance computing) code running on supercomputers and it provides the first efficient implementation of the quasi-static PIC method on Graphic Processing Units (GPU), showing 10x speedup and using much less resources than CPU implementations for production simulations. It currently runs on Nvidia GPUs and will ultimately be portable to more accelerated HPC platforms. The porting strategy is novel, and can be adapted to other flavors of quasi-static PIC. Besides, Hipace++ aims at using mesh refinement for higher efficiency, thus enabling simulations unfeasible today. For this purpose, Hipace++ depends on the open-source library AMReX (Adaptive Mesh Refinement at EXascale) developed at LBNL.

Vay, Jean-Luc↗
DOE OSTI2015

Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets

We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. The method is particularly useful for the fast and reliable estimation of the microcanonical temperature T (U) or, equivalently, of the density of states g(U) over a wide range of energies.

36 MATERIALS SCIENCE↗