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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 OSTI2015

PARTICLE ACCELERATION AND WAVE EXCITATION IN QUASI-PARALLEL HIGH-MACH-NUMBER COLLISIONLESS SHOCKS: PARTICLE-IN-CELL SIMULATION

We herein investigate shock formation and particle acceleration processes for both protons and electrons in a quasi-parallel high-Mach-number collisionless shock through a long-term, large-scale, particle-in-cell simulation. We show that both protons and electrons are accelerated in the shock and that these accelerated particles generate large-amplitude Alfvénic waves in the upstream region of the shock. After the upstream waves have grown sufficiently, the local structure of the collisionless shock becomes substantially similar to that of a quasi-perpendicular shock due to the large transverse magnetic field of the waves. A fraction of protons are accelerated in the shock with a power-law-like energy distribution. The rate of proton injection to the acceleration process is approximately constant, and in the injection process, the phase-trapping mechanism for the protons by the upstream waves can play an important role. The dominant acceleration process is a Fermi-like process through repeated shock crossings of the protons. This process is a “fast” process in the sense that the time required for most of the accelerated protons to complete one cycle of the acceleration process is much shorter than the diffusion time. A fraction of the electrons are also accelerated by the same mechanism, and have a power-law-like energy distribution. However, the injection does not enter a steady state during the simulation, which may be related to the intermittent activity of the upstream waves. Upstream of the shock, a fraction of the electrons are pre-accelerated before reaching the shock, which may contribute to steady electron injection at a later time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties

Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous systems: the amorphous structure of polymers requires multiple, repeated sampling to reduce noise and the slow relaxation requires long simulation time for convergence. Here, we accelerate the screening with a multi-task graph neural network that learns from a large amount of noisy, unconverged, short MD data and a small number of converged, long MD data. We achieve accurate predictions of 4 different converged properties and screen a space of 6247 polymers that is orders of magnitude larger than previous computational studies. Further, we extract several design principles for polymer electrolytes and provide an open dataset for the community. Our approach could be applicable to a broad class of material discovery problems that involve the simulation of complex, amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

ON THE POLAR CAP CASCADE PAIR MULTIPLICITY OF YOUNG PULSARS

We study the efficiency of pair production in polar caps of young pulsars under a variety of conditions to estimate the maximum possible multiplicity of pair plasma in pulsar magnetospheres. We develop a semi-analytic model for calculation of cascade multiplicity which allows efficient exploration of the parameter space and corroborate it with direct numerical simulations. Pair creation processes are considered separately from particle acceleration in order to assess different factors affecting cascade efficiency, with acceleration of primary particles described by recent self-consistent non-stationary model of pair cascades. We argue that the most efficient cascades operate in the curvature radiation/synchrotron regime, the maximum multiplicity of pair plasma in pulsar magnetospheres is ∼few × 10{sup 5}. The multiplicity of pair plasma in magnetospheres of young energetic pulsars weakly depends on the strength of the magnetic field and the radius of curvature of magnetic field lines and has a stronger dependence on pulsar inclination angle. This result questions assumptions about very high pair plasma multiplicity in theories of pulsar wind nebulae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Study the sensitivity of dose calculation in prism treatment planning system using Monte Carlo simulation of 6 MeV electron beam

Prism is a non-commercial Radiotherapy Treatment Planning System (RTPS) develop by Ira J. Kalet from Washington University. Inhomogeneity factor is included in Prism TPS dose calculation. The aim of this study is to investigate the sensitivity of dose calculation on Prism using Monte Carlo simulation. Phase space source from head linear accelerator (LINAC) for Monte Carlo simulation is implemented. To achieve this aim, Prism dose calculation is compared with EGSnrc Monte Carlo simulation. Percentage depth dose (PDD) and R50 from both calculations are observed. BEAMnrc is simulated electron transport in LINAC head and produced phase space file. This file is used as DOSXYZnrc input to simulated electron transport in phantom. This study is started with commissioning process in water phantom. Commissioning process is adjusted Monte Carlo simulation with Prism RTPS. Commissioning result is used for study of inhomogeneity phantom. Physical parameters of inhomogeneity phantom that varied in this study are: density, location and thickness of tissue. Commissioning result is shown that optimum energy of Monte Carlo simulation for 6 MeV electron beam is 6.8 MeV. This commissioning is used R50 and PDD with Practical length (R{sub p}) as references. From inhomogeneity study, the average deviation for all case on interest region is below 5 %. Based on ICRU recommendations, Prism has good ability to calculate the radiation dose in inhomogeneity tissue.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

The Impact of Anomalous Resistivity in Vacuum Contaminant Plasmas on the Electrothermal Instability

This manuscript presents an assessment of the electrothermal instability (ETI) in the presence of anomalous resistivity (AR) in vacuum contaminant plasmas (VCP) when applied to a magnetized liner inertial fusion (MagLIF)-like load.Pulsed-power driven dielectrically coated metallic liners, like in MagLIF, experience the current-driven electrothermal instability which occurs when a material’s resistivity changes with temperature and is subject to ohmic heating. Large scale pulsed-power facilities that use magnetically insulated transmission lines (MITL) have been shown to generate low-density plasma which enters the target chamber and coalesces around the load. The low-density high-temperature vacuum contaminant plasmas (VCP) can parasitically divert current from the load through causing a short in the anode-cathode gap inside the target chamber. Resistive magnetohydrodynamic (MHD) simulations of these VCP experience unphysical runaway ohmic heating due to under predicting the resistivity by using a purely collisional resistivity model.AR provides a physics-based way to address this runaway heating through increasing the resistivity in a proportional way with the drift speed. In this work, 1D simulations probe the effect that AR in VCP has on the magnetic diffusion rate, and 2D simulations show how this effect manifests in the nonlinear striation form of the ETI for a MagLIF-like load. Beryllium and aluminum dielectrically coated liners are used for the 1D and 2D simulations in this work. The1D simulations show that a VCP causes a delay in the current delivery to the load by upwards of 8 ns at 60 ns into atypical current pulse for an 1 × 10 7 A scale pulsed-power accelerator. The 2D simulations show the delay observed in the 1D simulations is reduced substantially (4 ns) by 2D turbulence that disrupts the VCP layer early in time. Here, the 2Dsimulated ETI growth varies across AR models, more so for the beryllium liner than the aluminum liner because the beryllium liner shows an enhanced rate of penetration for the magnetic diffusion wave in comparison to the aluminum liner. The 2D simulations show the bulk dielectric thickness varies across AR models with the Davidson AR model beingthe largest and the Buneman AR model being the smallest, and in connection with the thickness the Rayleigh-Taylor bubble-spike distances varies correspondingly.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Energy Production Demonstrator and Material Testing Station optimization for Megawatt proton beams

A simulation study of the Energy Production Demonstrator (EPD) concept – a solid heavy metal target irradiated by GeV-range intense proton beams and producing more energy than consuming – is carried out. Neutron production, fission, energy deposition, energy gain, testing volume and helium production are simulated using the MARS15 code for tungsten, thorium, and natural uranium targets in the proton energy range 0.5–120 GeV. This study shows that the proton energy range of 2–4 GeV is optimal for both a nat U EPD and the tungsten-based testing station for proton accelerator facilities. Simulation-based conservative estimates not including breeding and fission of plutonium suggest the proton beam current sufficient to produce 1 GW of thermal output power with the nat U EPD while supplying a relatively small fraction of that power to operate the accelerator. The thermal analysis has been performed and has shown that the EPD with a parallel proton beam feeding the core has a potential problem due to a possible core meltdown. In conclusion, a scheme has been proposed with a beam steering on the outer surface of the target; its thermal analysis indicates that slicing the target in shorter parts and maintaining a temperature of 25 °C on their surfaces would to avoid the target meltdown.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

PyEmittance: A General Python Package for Particle Beam Emittance Measurements With Adaptive Quadrupole Scans [Poster]

We present PyEmittance: a new Python package for general particle beam emittance measurements that offers adaptive quadrupole scans and is designed for robust and flexible integration with Python-based software, with online accelerators, and with simulation software. It is open source software, and can be installed via the command pip install pyemittance.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Steep decay of GRB X-ray flares: the results of anisotropic synchrotron radiation

When an emitting spherical shell with a constant Lorentz factor turns off emission abruptly at some radii, its high-latitude emission would obey the relation of α-hat (the temporal index) = 2+ β-hat (the spectral index). However, this relation is violated by the X-ray fares in some gamma-ray bursts (GRBs), whose α-hat is much more steeper. We show that the synchrotron radiation should be anisotropic when the angular distribution of accelerated electrons has a preferable orientation, and this anisotropy would naturally lead to a steeper decay for the high-latitude emission if the intrinsic emission is limb-brightened. We use this simple toy model to reproduce the temporal and spectral evolution of X-ray flares. We show that our model can well interpret the steep decay of the X-ray flares in the three GRBs selected as an example. Recent simulations on particle acceleration may support the specific anisotropic distribution of the electrons adopted in our work. Reversely, confirmation of the anisotropy in the radiation would provide meaningful clues to the details of electron acceleration in the emitting region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Plasma electron hole kinematics. I. Momentum conservation

We analyse the kinematic properties of a plasma electron hole: a non-linear self-sustained localized positive electric potential perturbation, trapping electrons, which behaves as a coherent entity. When a hole accelerates or grows in depth, ion and electron plasma momentum is changed both within the hole and outside, by an energization process we call jetting. We present a comprehensive analytic calculation of the momentum changes of an isolated general one-dimensional hole. The conservation of the total momentum gives the hole's kinematics, determining its velocity evolution. Our results explain many features of the behavior of hole speed observed in numerical simulations, including self-acceleration at formation, and hole pushing and trapping by ion streams.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Parametric analysis of anodic degradation mechanisms for fast charging lithium batteries with graphite anode

In this work, we report the impact of the temperature-driven synergistically-coupled anodic degradation mechanisms on the electrochemical performance of lithium batteries with graphite anode over multiple cycles. Temperature dependence of electrochemical reactions and damage mechanisms, such as solid electrolyte interface (SEI) growth, lithium plating/stripping, dead lithium storage/dissolution, and film cracking are incorporated into the degradation model. Results of a parametric analysis are presented, evaluating the effects of charging rates (1–6 C), operating temperatures (-15 – 45°C) and electrode design parameters, on the relative performance fade in the lithium-ion battery. Thermo-electrochemical process maps are developed to provide insights into the relationship between electrode performance and failure mechanisms. The simulation results predict a severe capacity loss due to lithium plating at low temperatures, which is further aggravated at high charging rates. A common strategy for mitigating lithium plating, through charging at high temperatures, also results in rapid capacity loss due to accelerated SEI formation. Simulation results are used to identify the combination of operating conditions and electrode design parameters that improve the electrochemical performance of the battery. These results demonstrate an opportunity to design safe and high-performance lithium-ion batteries, guided by anodic degradation models.

Battery design↗
DOE OSTI2019

Accelerating Lipidomic Method Development through in Silico Simulation

Judicious selection of mass spectrometry (MS) acquisition parameters is essential for effectively profiling the broad diversity and dynamic range of biomolecules. Typically, acquisition parameters are individually optimized to maximally characterize analytes from each new sample matrix. This time-consuming process often ignores the synergistic relationship between MS method parameters, producing suboptimal results. Here in this paper, we detail the creation of an algorithm which accurately simulates LC-MS/MS lipidomic data acquisition performance for a benchtop quadrupole-Orbitrap MS system. By coupling this simulation tool with a genetic algorithm for constrained parameter optimization, we demonstrate the efficient identification of LC-MS/MS method parameter sets individually suited for specific sample matrices. Finally, we utilize the in silico simulation to examine how continued developments in MS acquisition speed and sensitivity will further increase the power of MS lipidomics as a vital tool for impactful biochemical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mechanisms of Ethylene Epoxidation over Silver from Machine Learning-Accelerated First-Principles Modeling and Microkinetic Simulations

In this work we employed machine learning-augmented density functional theory (DFT) thermodynamic calculations to assess the stability of different AgO x structures under catalytic ethylene epoxidation reaction conditions. We found that there are multiple AgO x surface motifs that could co-exist under the relevant conditions. These included Ag surface oxides (e.g., AgO_p(4 × 4) and Ag 1.83 O) and atomic oxygen-covered Ag(111) surfaces. Furthermore, we employed DFT calculations to evaluate the energetics of different reaction mechanisms by which ethylene and oxygen can react on these surfaces. These studies revealed several energetically viable reaction pathways for ethylene epoxidation. Microkinetic modeling analyses, based on the DFT-calculated reaction pathways, showed that ethylene epoxidation can proceed on all surfaces and that multiple pathways, including those involving Langmuir–Hinshelwood and Eley–Rideal mechanisms, could be involved in selective and unselective reactions. The diversity of mechanisms that we discovered in the context of the relatively simple ethylene epoxidation reaction on Ag suggests that the richness and complexity of surface chemistry are most likely a rule rather than an exception in heterogeneous catalytic chemical transformations on metal surfaces and that the concept of a single or even a dominant mechanism and reaction intermediates might need to be revisited for many reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗