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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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DOE OSTI2025

New particle pusher with hadronic interactions for modeling multimessenger emission from compact objects

We propose novel numerical schemes based on the Boris method in curved spacetime, incorporating both hadronic and radiative interactions for the first time. Once the proton has lost significant energy due to radiative and hadronic losses, and its gyroradius has decreased below typical scales on which the electromagnetic field varies, we apply a guiding center approximation (GCA). We fundamentally simulate collision processes either with a Monte-Carlo method or, where applicable, as a continuous energy loss, contingent on the local optical depth. To test our algorithm for the first time combining the effects of electromagnetic, gravitational, and radiation fields including hadronic interactions, we simulate highly relativistic protons traveling through various electromagnetic fields and proton backgrounds. We provide unit tests in various spatially dependent electromagnetic and gravitational fields and background photon and proton distributions, comparing the trajectory against analytic results. We propose that our method can be used to analyze hadronic interactions in black hole accretion disks, jets, and coronae to study the neutrino abundance from active galactic nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Efficient Nonthermal Particle Acceleration by the Kink Instability in Relativistic Jets

Relativistic magnetized jets from active galaxies are among the most powerful cosmic accelerators, but their particle acceleration mechanisms remain a mystery. Here we present a new acceleration mechanism associated with the development of the helical kink instability in relativistic jets, which leads to the efficient conversion of the jet’s magnetic energy into nonthermal particles. Large-scale three-dimensional ab initio simulations reveal that the formation of highly tangled magnetic fields and a large-scale inductive electric field throughout the kink-unstable region promotes rapid energization of the particles. The energy distribution of the accelerated particles develops a well-defined power-law tail extending to the radiation-reaction limited energy in the case of leptons, and to the confinement energy of the jet in the case of ions. When applied to the conditions of well-studied bright knots in jets from active galaxies, this mechanism can account for the spectrum of synchrotron and inverse Compton radiating particles, and offers a viable means of accelerating ultrahigh-energy cosmic rays to 1 0 20 eV .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Efficient Nonthermal Ion and Electron Acceleration Enabled by the Flux-Rope Kink Instability in 3D Nonrelativistic Magnetic Reconnection

The relaxation of field-line tension during magnetic reconnection gives rise to a universal Fermi acceleration process involving the curvature drift of particles. However, the efficiency of this mechanism is limited by the trapping of energetic particles within flux ropes. Using 3D fully kinetic simulations, we demonstrate that the flux-rope kink instability leads to strong field-line chaos in weak-guide-field regimes where the Fermi mechanism is most efficient, thus allowing particles to transport out of flux ropes and undergo further acceleration. As a consequence, both ions and electrons develop clear power-law energy spectra that contain a significant fraction of the released energy. The low-energy bounds are determined by the injection physics, while the high-energy cutoffs are limited only by the system size. Furthermore, these results have strong relevance to observations of nonthermal particle acceleration in space and astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Conformal Electromagnetic Particle in Cell: A Review

We review conformal (or body-fitted) electromagnetic particle-in-cell (EM-PIC) numerical solution schemes. Included is a chronological history of relevant particle physics algorithms often employed in these conformal simulations. We also provide brief mathematical descriptions of particle-tracking algorithms and current weighting schemes, along with a brief summary of major time-dependent electromagnetic solution methods. Several research areas are also highlighted for recommended future development of new conformal EM-PIC methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Three-Dimensional Particle-in-Cell Analysis of Mechanical Design Tolerances of the Scorpius Injector With Warp

Here, this article examines the mechanical design tolerances for the Scorpius injector using a 3-D particle-in-cell (PIC) code. In order to meet its objective as a high-fidelity, multipulse flash X-ray source, the accelerator has requirements for the electron beam in order to minimize the spot size of the beam focused onto a foil target to create high fluence X-rays at energies greater than 10 MeV. The requirements for alignment of the cathode, anode beam pipe, focusing solenoids, and transport solenoids specified using Trak and AMBER are independently verified using a 3-D electrostatic/magnetostatic model of the Scorpius injector, including transverse magnetic field errors that arise from mechanical alignment errors. It is predicted that the injector will meet the performance requirements for radiographic operation and has a design margin to correct for potentially unforeseen operating conditions.

42 ENGINEERING↗
DOE OSTI2020

Advanced modeling of field enhanced thermionic emission

Shaped emitters are of interest to a broad range of applications in vacuum electronic devices. In particular, thermionic energy converters (TECs) take advantage of shaped emitters to increase the local surface field, thereby extracting more current for a given cathode temperature and applied voltage. However, modeling these devices is challenging; Warp [J.-L. Vay, D. P. Grote, R. H. Cohen, and A. Friedman, Comput. Sci. Discov. 5, 014019 (2012)] is a fully 3D particle-in-cell code capable of handling a wide range of physics problems and is well suited to modeling TECs. Additionally, recent improvements to Warp have enabled the accurate modeling of emitters with arbitrary curved surfaces. Specifically, the inclusion of subgrid resolution for computing the electrostatic potential and the ability to apply mesh refinement for specific areas of interest allow for a more accurate solution to the fields on these surfaces. These improvements coupled with Warp’s ability to handle variable particle weights make it an ideal candidate for simulating these complex devices. In this paper, the authors study the applicability of different subgrid configurations for simulating shaped emission surfaces and field convergence for different mesh-refinement techniques. They then implement a custom weighting algorithm that allows for uniform sampling of emission surfaces with a large variation in the surface electric field. They then use this algorithm to study emission for curved emitters in both the field-enhancement regime and the space-charge regime.

Edelen, Jonathan P. (ORCID:0000000215180652)↗
DOE OSTI2018

Performance Optimization of a Beam Dynamics PIC Code On Hybrid Computer Architectures

The self-consistent multi-particle tracking based on particle-in-cell method (PIC) has been widely used in particle accelerator beam dynamics study. However, the PIC simulation is time-consuming and needs to use modern parallel computers for high resolution applications. In this paper, we implemented and optimized a parallel beam dynamics PIC code on two types of hybrid parallel computer architectures: one is the GPU and GPU cluster, while the other is the "Knight Landing" CPU cluster.

Liu, Zhicong↗
DOE OSTI2014

On the Numerical Dispersion of Electromagnetic Particle-In-Cell Code : Finite Grid Instability

The Particle-In-Cell (PIC) method is widely used in relativistic particle beam and laser plasma modeling. However, the PIC method exhibits numerical instabilities that can render unphysical simulation results or even destroy the simulation. For electromagnetic relativistic beam and plasma modeling, the most relevant numerical instabilities are the finite grid instability and the numerical Cherenkov instability. We review the numerical dispersion relation of the electromagnetic PIC algorithm to analyze the origin of these instabilities. We rigorously derive the faithful 3D numerical dispersion of the PIC algorithm, and then specialize to the Yee FDTD scheme. In particular, we account for the manner in which the PIC algorithm updates and samples the fields and distribution function. Temporal and spatial phase factors from solving Maxwell's equations on the Yee grid with the leapfrog scheme are also explicitly accounted for. Numerical solutions to the electrostatic-like modes in the 1D dispersion relation for a cold drifting plasma are obtained for parameters of interest. In the succeeding analysis, we investigate how the finite grid instability arises from the interaction of the numerical 1D modes admitted in the system and their aliases. The most significant interaction is due critically to the correct representation of the operators in the dispersion relation. We obtain a simple analytic expression for the peak growth rate due to this interaction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Community Project for Accelerator Science and Simulation (ComPASS) Final Report

Tech-X participated across the full range of ComPASS activities, with efforts in the Energy Frontier primarily through modeling of laser plasma accelerators and dielectric laser acceleration, in the Intensity Frontier primarily through electron cloud modeling, and in Uncertainty Quantification being applied to dielectric laser acceleration. In the following we present the progress and status of our activities for the entire period of the ComPASS project for the different areas of Energy Frontier, Intensity Frontier and Uncertainty Quantification.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Performance Analysis of PIConGPU: Particle-in-Cell on GPUs using NVIDIA’s NSight Systems and NSight Compute

PIConGPU, Particle In Cell on GPUs, is an open source simulations framework for plasma and laser-plasma physics used to develop advanced particle accelerators for radiation therapy of cancer, high energy physics and photon science. While PIConGPU has been optimized for at least 5 years to run well on NVIDIA GPU-based clusters, there has been limited exploration by the development team of potential scalability bottlenecks using recently updated and new tools including NVIDIA’s NVProf tool and the brand-new NVIDIA NSight Suite (Systems and Compute) tools. PIConGPU is a highly optimized application that runs production jobs at scale on a system Oak Ridge Leadership Facility’s (OLCF) Summit supercomputer (using the full machine at 4600 nodes; at 98% of GPU utilization on all ~28000 NVIDIA Volta GPUs). PIConGPU has been selected as one of the the eight applications for OLCF’s coveted Center for Accelerated Application Readiness (CAAR) program aimed at the facility’s Frontier supercomputer (OLCF’s first exascale system to launch in 2021), to partner with our vendors (primary vendors: AMD and Cray/HPE) ensuring that Frontier will be able to perform large-scale science when it opens to users in 2022. To this effect, performance engineers on the PIConGPU team wanted to dive deep into the application to understand at the finest granularity, which portions of the code could be further optimized to exploit the hardware on Summit at it’s maximum potential and also to elucidate which key kernels should be tracked and optimized for the CAAR effort to port this code to Frontier. Any bottlenecks that are observed via performance profiling on Summit are likely to also impact scalability on the Frontier-dev system and the Frontier Early Access (EA) system. Additionally, the engineers wanted to take a closer look at the newest NVIDIA profiling tools which allows us to identify the most useful features on these tools and will provide an opportunity to compare it to new AMD and Cray’s performance analysis tool releases and provide feedback to our vendor partners on what features are most important and mission critical for CAAR efforts. The primary goal of this report is to focus on the evaluation of PIConGPU’s most time-intensive kernels using NVProf and NSight Suite. Three kernels, Current Deposition (also known as Compute Current), Particle Push (Move and Mark), and Shift Particles are known to be some of the most time-consuming kernels in PIConGPU. The Current xi Deposition kernel and Particle Push kernel both set up the particle attributes for running any physics simulation with PIConGPU, so it is crucial to improve the performance of these two kernels. In this report, we measure single GPU metrics for the three kernels, offer high level takeaways from the conducted analysis, and compare the profiling data from NSight Compute to that of NVProf. This analysis was performed using a grid size of 240 x 272 x 224, and 10 time steps with the Mid-November Figure of Merit (FOM) run setup. The Traveling Wave Electron Acceleration (TWEAC) science case used in this run is a representative science case for PIConGPU. This execution can also be used for baseline analysis on AMD MI50/ MI60 systems. As of the time of writing, the PIConGPU application has limited use for features of NSight Systems, so this report will mainly focus on insights garnered from NSight Compute. For this analysis, we run the “full” metric set available in NSight Compute version 2020.1.2 and use NSight Systems version 2020.3.1 to generate the application timeline.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Deterministic Calibration of MFiX-PIC, Part 1: Settling Bed

The Particle-in-cell (PIC) numerical approach for modeling granular solids in fluid flow has gained significant interest in recent years. Valued for its often shorter time-to-solution, the PIC formulation relies on modeling statistical groupings of particles called parcels in cooperation with a solids stress model to affect local solids velocity. This is in contrast to the discrete element model (DEM) where every particle in a system is modelled individually and directly coupled to local solids velocity through Newtonian mechanics. The U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) develops and maintains Multiphase Flow with Interphase eXchanges (MFiX), a collection of open-source computational fluid dynamics (CFD) solvers. Included in the MFiX suite are traditional two-fluid model (TFM) and DEM solvers, and a recently added PIC solver (NETL, 2021). In general, PIC methodologies offer an accuracy trade-off in lieu of computational speed; and therefore, it is important to assess the credibility of MFiX-PIC simulations. For this purpose, a systematic verification, validation and uncertainty quantification (VVUQ) effort was initiated at NETL to assess the new PIC solver

42 ENGINEERING↗
DOE OSTI2022

Efficient approach to kinetic simulation in the inner magnetically insulated transmission line on Z

This project explores the idea of performing kinetic numerical simulations in the Z inner magnetically insulated transmission line (inner MITL) by reduced physics models such as a guiding center drift kinetic approximation for particles and electrostatic and magnetostatic approximation for the fields. The basic problem explored herein is the generation, formation, and evolution of vortices by electron space charge limited (SCL) emission. The results indicate that for relevant to Z values of peak current and pulse length, these approximations are excellent, while also providing tens to hundreds of times reduction in the computational load. The benefits could be enormous: Implementation of these reduced physics models in present particle-in-cell (PIC) codes could enable them to be routinely used for experimental design while still capturing essential non-thermal (kinetic) physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Development of a multiphase PIC model for slurry flow modeling

MFIX-Exa is a recently released multiphase CFD code originally developed for the simulation of particle-laden gas-solid flows. Due to its high-performance computing capabilities, MFIX-Exa is an ideal candidate for scale-up studies of slurry reactors, specifically the coarse-grained particle-in-cell (PIC) model with its statistical treatment of the particle phase. Unfortunately, several physical models that were neglected during original development because they are not relevant for high-density ratio gas-solid flows are important in slurry flows where the particle-to-fluid density ratio is near unity. In this preliminary work we focus on the effective (suspension) viscosity. The models of Brinkman (1952), Krieger and Dougherty (1956), and Cheng and Law (2003) are considered. The impact of the effective viscosity model is studied on horizontal pipe flow. The experimental data of Gillies et al. (2002) is used to assess the pressure drop predictions.

Fullmer, William D.↗
DOE OSTI2024

A hybrid-kinetic simulation tool for non-thermal warm x-ray z-pinch sources, with gas-puff and wire array exemplars

Increasing the fluence of z-pinch x-ray radiation sources above ∼ 10 keV has been a long-standing goal for scientists at Sandia National Laboratories’ Z Machine. Optimizing sources for non-thermal “cold Kα” emission in higher atomic-number materials appears to be a promising path to increase warm x-ray yield. However, this emission is generated by supra-thermal electrons, which are not treated in the magnetohydrodynamic (MHD) codes that are typically used in z-pinch source development. MHD codes do not allow for charge separation or space-charge-generated electric fields, and constrain particle kinematics to Maxwellian distributions. The kinetic codes which do accommodate discrete, non-thermal energy distributions are computationally prohibitive when modeling plasmas near solid density and when modeling/tracking higher ionization states. Thus, modeling non-thermal z-pinch sources requires a new simulation tool. In this report, we present a new hybrid modeling capability that uses the fast features of MHD-type particles to the greatest extent possible, then transitions to the slower but more complete kinetic particle treatment to correctly capture the particle energy spectra that generate non-thermal emission. This capability is founded on the fully-relativistic particle-in-cell code Chicago, which already includes fluid particle treatments. The governing equations and hybrid methodology presented here are applied in simulations of an argon gas-puff and a molybdenum wire-array to provide preliminary code validation. The argon simulation is compared to measured implosion times and yields from Jones et al., Phys. Plasmas 22, 020706 (2015). The simulated x-ray yield is within 25% of measurements and the implosion times agree within a few percent. The molybdenum wire array simulation captures the implosion timing reported in Hansen et al., Phys. Plasmas 21, 031202 (2014), but work is needed to verify the available EOS table. These exemplar simulations represents the type of non-thermal sources that will be developed using the hybrid code capability going forward.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Onset of Fluidization in MP-PIC Simulations using MFIX-Exa

Fluidized bed reactors are used across a variety of industries, including for energy processes like pyrolysis that result in low-cost energy products. Design and scale-up of fluidized beds is de-risked by modeling and simulation, utilizing tools like NETL’s MFIX-Exa High-Performance Computing (HPC) code for reacting multiphase flow. This report summarizes an investigation into the breadth of problems to which MFIX-Exa may be applied, specifically with regard to low fluid velocities and the onset of fluidization. A simple fluidization study is conducted both experimentally and numerically for particles of interest, then reactor simulations are compared to cold flow experiments for uniform distributor plates. Approaches for modeling bubble caps are also presented.

discrete particle method↗
DOE OSTI2017

PARTICLE SCATTERING OFF OF RIGHT-HANDED DISPERSIVE WAVES

Resonant scattering of fast particles off low frequency plasma waves is a major process determining transport characteristics of energetic particles in the heliosphere and contributing to their acceleration. Usually, only Alfvén waves are considered for this process, although dispersive waves are also present throughout the heliosphere. We investigate resonant interaction of energetic electrons with dispersive, right-handed waves. For the interaction of particles and a single wave a variable transformation into the rest frame of the wave can be performed. Here, well-established analytic models derived in the framework of magnetostatic quasi-linear theory can be used as a reference to validate simulation results. However, this approach fails as soon as several dispersive waves are involved. Based on analytic solutions modeling the scattering amplitude in the magnetostatic limit, we present an approach to modify these equations for use in the plasma frame. Thereby we aim at a description of particle scattering in the presence of several waves. A particle-in-cell code is employed to study wave–particle scattering on a micro-physically correct level and to test the modified model equations. We investigate the interactions of electrons at different energies (from 1 keV to 1 MeV) and right-handed waves with various amplitudes. Differences between model and simulation arise in the case of high amplitudes or several waves. Analyzing the trajectories of single particles we find no microscopic diffusion in the case of a single plasma wave, although a broadening of the particle distribution can be observed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

On the Growth and Saturation of the Gyroresonant Streaming Instabilities

The self-regulation of cosmic-ray (CR) transport in the interstellar and intracluster media has long been viewed through the lenses of linear and quasi-linear kinetic plasma physics. Such theories are believed to capture the essence of CR behavior in the presence of self-generated turbulence but cannot describe potentially critical details arising from the nonlinearities of the problem. We utilize the particle-in-cell numerical method to study the time-dependent nonlinear behavior of the gyroresonant streaming instabilities, self-consistently following the combined evolution of particle distributions and self-generated wave spectra in one-dimensional periodic simulations. We demonstrate that the early growth of instability conforms to the predictions from linear physics, but that the late-time behavior can vary depending on the properties of the initial CR distribution. We emphasize that the nonlinear stages of instability depend strongly on the initial anisotropy of CRs—highly anisotropic CR distributions do not efficiently reduce to Alfvénic drift velocities, owing to reduced production of left-handed resonant modes. We derive estimates for the wave amplitudes at saturation and the timescales for nonlinear relaxation of the CR distribution and then demonstrate the applicability of these estimates to our simulations. Bulk flows of the background plasma due to the presence of resonant waves are observed in our simulations, confirming the microphysical basis of CR-driven winds.

79 ASTRONOMY AND ASTROPHYSICS↗