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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

The influence of source acceleration on acoustic signals

The effect of aircraft acceleration on acoustic signals is often ignored in both analytical studies and data reduction of flight test measurements. In this study, the influence of source acceleration on acoustic signals is analyzed using computer simulated signals for an accelerating point source. Both rotating and translating sources are considered. Using a known signal allows an assessment of the influence of source acceleration on the received signal. Aircraft acceleration must also be considered in the measurement and reduction of flyover noise. Tracking of the aircraft over an array of microphones enables ensemble averaging of the acoustic signal, thus increasing the confidence in the measured data. This is only valid when both the altitude and velocity remain constant. For an accelerating aircraft, each microphone is exposed to differing flight velocities, Doppler shifts, and smear angles. Thus, averaging across the array in the normal manner is constrained by aircraft acceleration and microphone spacing. In this study computer simulated spectra, containing acceleration, are averaged across a 12 microphone array mimicking a flight test with accelerated profile in which noise data was obtained. Overlapped processing is performed is performed in the flight test measurements in order to alleviate spectral smearing.

Kelly, Jeffrey J.↗
DOE OSTI2016

Accelerated path integral methods for atomistic simulations at ultra-low temperatures

Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear quantum effects are often significant for light nuclei already at room temperature, but become crucial at cryogenic temperatures such as those provided by superfluid helium as a solvent. Unfortunately, the cost of converged path integral simulations increases significantly upon lowering the temperature so that the computational burden of simulating matter at the typical superfluid helium temperatures becomes prohibitive. Here we investigate how accelerated path integral techniques based on colored noise generalized Langevin equations, in particular the so-called path integral generalized Langevin equation thermostat (PIGLET) variant, perform in this extreme quantum regime using as an example the quasi-rigid methane molecule and its highly fluxional protonated cousin, CH{sub 5}{sup +}. We show that the PIGLET technique gives a speedup of two orders of magnitude in the evaluation of structural observables and quantum kinetic energy at ultralow temperatures. Moreover, we computed the spatial spread of the quantum nuclei in CH{sub 4} to illustrate the limits of using such colored noise thermostats close to the many body quantum ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

Efficient methods for searching the chemical space of molecular compounds are needed to automate and accelerate the design of new functional molecules such as pharmaceuticals. Given the high cost in both resources and time for experimental efforts, computational approaches play a key role in guiding the selection of promising molecules for further investigation. Here, we construct a workflow to accelerate design by combining approximate quantum chemical methods [i.e. density-functional tight-binding (DFTB)], a graph convolutional neural network (GCNN) surrogate model for chemical property prediction, and a masked language model (MLM) for molecule generation. Property data from the DFTB calculations are used to train the surrogate model; the surrogate model is used to score candidates generated by the MLM. The surrogate reduces computation time by orders of magnitude compared to the DFTB calculations, enabling an increased search of chemical space. Furthermore, the MLM generates a diverse set of chemical modifications based on pre-training from a large compound library. We utilize the workflow to search for near-infrared photoactive molecules by minimizing the predicted HOMO-LUMO gap as the target property. Our results show that the workflow can generate optimized molecules outside of the original training set, which suggests that iterations of the workflow could be useful for searching vast chemical spaces in a wide range of design problems.

Blanchard, Andrew↗
DOE OSTI2017

Astrophysical particle acceleration mechanisms in colliding magnetized laser-produced plasmas

Significant particle energization is observed to occur in numerous astrophysical environments, and in the standard models, this acceleration occurs alongside energy conversion processes including collisionless shocks or magnetic reconnection. Recent platforms for laboratory experiments using magnetized laser-produced plasmas have opened opportunities to study these particle acceleration processes in the laboratory. Through fully kinetic particle-in-cell simulations, we investigate acceleration mechanisms in experiments with colliding magnetized laser-produced plasmas, with geometry and parameters matched to recent high-Mach number reconnection experiments with externally controlled magnetic fields. 2-D simulations demonstrate significant particle acceleration with three phases of energization: first, a “direct” Fermi acceleration driven by approaching magnetized plumes; second, x-line acceleration during magnetic reconnection of anti-parallel fields; and finally, an additional Fermi energization of particles trapped in contracting and relaxing magnetic islands produced by reconnection. Furthermore, the relative effectiveness of these mechanisms depends on plasma and magnetic field parameters of the experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2016

Ambulation During Periods of Supersaturation Increase Decompression Stress in Spacewalk Simulations

Musculoskeletal activity accelerates inert gas elimination during oxygen breathing prior to decompression (prebreathe), but may also promote bubble formation (nucleation) and increase the risk of decompression sickness (DCS). The timing, pattern and intensity of musculoskeletal activity and the level of tissue supersaturation are likely critical to the net effect. Understanding the relationships is important to evaluate exercise prebreathe protocols and quantify decompression risk in gravity and microgravity environments. The NASA Prebreathe Reduction Program (PRP) combined oxygen prebreathe and exercise preceding a low pressure (4.3 psia; altitude equivalent of 30,300 ft [9,235 m]) simulation exposure of non-ambulatory subjects (a microgravity analog) to produce two protocols now used by astronauts preparing for extravehicular activity. One protocol included both upright cycling and non-cycling exercise (CEVIS: 'cycle ergometer vibration isolation system') and one protocol relied on non-cycling exercise only (ISLE: 'in-suit light exercise'). CEVIS trial data serve as control data for the current study to investigate the influence of ambulation exercise in 1G environments on bubble formation and the subsequent risk of DCS.

Pollock, N. W.↗
DOE OSTI2021

Initial conditions for simulations of beam physics in linear induction accelerators

Flash radiography of hydrodynamic experiments driven by high explosives is a well-known diagnostic technique in use at many laboratories. At Los Alamos, the DualAxis Radiographic Hydrodynamic Test (DARHT) facility two linear induction electron accelerators (LIAs) make the bremsstrahlung radiographic source spots for point projection radiographs from orthogonal views. A new LIA, called Scorpius, is presently under development to advance this technology. To better understand electron-beam physics in these LIAs, numerical simulations are frequently performed with the objective of improving the radiography. At Los Alamos we frequently use the TRAK ray-trace and LSP particle-in-cell (PIC) codes to simulate the injector, and the XTR and LAMDA envelope/centroid codes along with LSP to simulate transport of the accelerated beam through the LIAs. The LIA simulations need the injected beam parameters as initial conditions for calculating beam transport and stability. The determination of these initial conditions is the topic of this note.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Correct Initial Conditions for Simulations of Beam Physics in Linear Induction Accelerators

Flash radiography of hydrodynamic experiments driven by high explosives is a well-known diagnostic technique in use at many laboratories. At Los Alamos, the Dual Axis Radiographic Hydrodynamic Test (DARHT) facility two linear induction electron accelerators (LIAs) make the bremsstrahlung radiographic source spots for point projection radiographs from orthogonal views. A new LIA, called Scorpius, is presently under development to advance this technology. To better understand electron-beam physics in these LIAs, numerical simulations are frequently performed with the objective of improving the radiography. At Los Alamos we frequently use the TRAK ray-trace and LSP particle-in-cell (PIC) codes to simulate the injector, and the XTR and LAMDA envelope/centroid codes along with LSP to simulate transport of the accelerated beam through the LIAs. The LIA simulations need the injected beam parameters as initial conditions for calculating beam transport and stability. The determination of these initial conditions is the topic of this note.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗
DOE OSTI2016

Radiation belt electron acceleration during the 17 March 2015 geomagnetic storm: Observations and simulations

Various physical processes are known to cause acceleration, loss, and transport of energetic electrons in the Earth's radiation belts, but their quantitative roles in different time and space need further investigation. During the largest storm over the past decade (17 March 2015), relativistic electrons experienced fairly rapid acceleration up to ~7 MeV within 2 days after an initial substantial dropout, as observed by Van Allen Probes. In the present paper, we evaluate the relative roles of various physical processes during the recovery phase of this large storm using a 3-D diffusion simulation. By quantitatively comparing the observed and simulated electron evolution, we found that chorus plays a critical role in accelerating electrons up to several MeV near the developing peak location and produces characteristic flat-top pitch angle distributions. By only including radial diffusion, the simulation underestimates the observed electron acceleration, while radial diffusion plays an important role in redistributing electrons and potentially accelerates them to even higher energies. Moreover, plasmaspheric hiss is found to provide efficient pitch angle scattering losses for hundreds of keV electrons, while its scattering effect on > 1 MeV electrons is relatively slow. Although an additional loss process is required to fully explain the overestimated electron fluxes at multi-MeV, the combined physical processes of radial diffusion and pitch angle and energy diffusion by chorus and hiss reproduce the observed electron dynamics remarkably well, suggesting that quasi-linear diffusion theory is reasonable to evaluate radiation belt electron dynamics during this big storm.

58 GEOSCIENCES↗
DOE OSTI2024

Mesoscale Modeling of the Effects of Accelerated Burnup on UO2 Microstructural Evolution

Accelerating the nuclear fuel qualification process will rely on some combination of advanced modeling and simulation techniques with accelerated irradiation testing and separate effects experiments to enable the development of new fuel concepts in a shorter time frame. One of the key challenges to successfully leveraging accelerated irradiation tests will be understanding the artifacts that may be introduced with accelerated accumulation of dose and/or burnup. This work presents phase field (MARMOT) simulations of the evolution of representative 2D UO2 microstructures up to 40 MWd/kgU. Simulations were performed under both commercial light water reactor fuel conditions as well as those that would be expected for highly accelerated (~10x) burnup conditions similar to those used in the MiniFuel irradiations in Oak Ridge National Laboratory’s High Flux Isotope Reactor. The phase field model was coupled with a discrete nucleation algorithm to model re- structuring at high burnup. The effect of the different fission rates in both microstructures was investigated at two temperatures: 650?C and 800?C. The lower temperature simulations both showed an onset of restructuring at nearly 60 MWd/kgU. More extensive restructuring was obtained in the MiniFuel microstructure compared with that of the PWR fuel. At 800?C, no restructuring was obtained as a result of the thermally activated diffusion of Xe atoms and U vacancies to fission gas bubbles, which reduces the nucleation driving force. These results highlight the importance of using modeling and simulation tools to inform the environmental conditions during targeted accelerated irradiation tests to extract the most useful fuel performance data.

accelerated fuel qualification, Phase Field, Restr↗
DOE OSTI2021

A High Resolution Simulation of a Single Shock-Accelerated Particle

We report particle drag models, which capture macroviscous and pressure effects, have been developed over the years for various flow regimes to enable cost effective simulations of particle-laden flows. The relatively recent derivation by Maxey and Riley has provided an exact equation of motion for spherical particles in a flow field based on the continuum assumption. Many models that have been simplified from these equations have provided reasonable approximations; however, the sensitivity of particle-laden flows to particle drag requires a very accurate model to simulate. To develop such a model, a two-dimensional axisymmetric Navier–Stokes direct numerical simulation of a single particle in a transient, shock-driven flow field was conducted using the hydrocode FLAG. FLAGs capability to run arbitrary Lagrangian-Eulerian hydrodynamics coupled with solid mechanic models makes it an ideal code to capture the physics of the flow field around and in the particle as it is shock-accelerated—a challenging regime to study. The goal of this work is twofold: to provide a validation for FLAGs Navier–Stokes and heat diffusion solutions and to provide a rationale for recent experimental particle drag measurements.

42 ENGINEERING↗
DOE OSTI2011

CCSI and the role of advanced computing in accelerating the commercial deployment of carbon capture systems

The Carbon Capture Simulation Initiative is developing state-of-the-art computational modeling and simulation tools to accelerate the commercialization of carbon capture technology. The CCSI Toolset consists of an integrated multi-scale modeling and simulation framework, which includes extensive use of reduced order models (ROMs) and a comprehensive uncertainty quantification (UQ) methodology. This paper focuses on the interrelation among high performance computing, detailed device simulations, ROMs for scale-bridging, UQ and the integration framework.

Miller, David↗
DOE OSTI2018

Acceleration of tropical cyclogenesis by self-aggregation feedbacks

Idealized simulations of tropical moist convection have revealed that clouds can spontaneously clump together in a process called self-aggregation. This results in a state where a moist cloudy region with intense deep convection is surrounded by extremely dry subsiding air devoid of deep convection. Because of the idealized settings of the simulations where it was discovered, the relevance of self-aggregation to the real world is still debated. Here in this study, we show that self-aggregation feedbacks play a leadingorder role in the spontaneous genesis of tropical cyclones in cloudresolving simulations. Those feedbacks accelerate the cyclogenesis process by a factor of 2, and the feedbacks contributing to the cyclone formation show qualitative and quantitative agreement with the self-aggregation process. Once the cyclone is formed, wind-induced surface heat exchange (WISHE) effects dominate, although we find that self-aggregation feedbacks have a small but nonnegligible contribution to the maintenance of the mature cyclone. In conclusion, our results suggest that self-aggregation, and the framework developed for its study, can help shed more light into the physical processes leading to cyclogenesis and cyclone intensification. In particular, our results point out the importance of the longwave radiative cooling outside the cyclone.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1973

SAFE - Six axis frequency evaluation of a motion simulator.

SAFE is a digital computer program used to check the response of an aircraft motion simulator. SAFE drives each axis of the simulator near its acceleration, velocity and position limits, recording the simulator motions for comparison with nominal responses. SAFE also drives up to six axes at once to measure the frequency response and noise levels of each axis. Together these two measurements provide a sensitive check of the entire motion system, yet they can be completed in less than ten minutes.

Shirley, R. S.↗
NASA NTRS1990

Electron acceleration by magnetosonic waves in solar flares

Results of a simulation of electron acceleration by magnetosonic waves in a solar coronal loop are presented. The dependence of the energization rate on the strength and shape of the wave spectrum is discussed. Comparisons are made with the predictions of quasilinear theory and of a model describing stochastic acceleration by waves as isotropic diffusion in momentum space.

Zweibel, Ellen G.↗
NASA NTRS2001

Stochastic Particle Acceleration in Impulsive Solar Flares

The acceleration of a huge number of electrons and ions to relativistic energies over timescales ranging from several seconds to several tens of seconds is the fundamental problem in high-energy solar physics. The cascading turbulence model we have developed has been shown previously (e.g., Miller 2000; Miller & Roberts 1995; Miner, LaRosa, & Moore 1996) to account for all the bulk features (such as acceleration timescales, fluxes, total number of energetic particles, and maximum energies) of electron and proton acceleration in impulsive solar flares. While the simulation of this acceleration process is involved, the essential idea of the model is quite simple, and consists of just a few parts: 1. During the primary flare energy release phase, we assume that low-amplitude MHD Alfven and fast mode waves are excited at long wavelengths, say comparable to the size of the event (although the results are actually insensitive to this initial wavelength). While an assumption, this appears reasonable in light of the likely highly turbulent nature of the flare. 2. These waves then cascade in a Kolmogorov-like fashion to smaller wavelengths (e.g., Verma et al. 1996), forming a power-law spectral density in wavenumber space through the inertial range. 3. When the mean wavenumber of the fast mode waves has increased sufficiently, the transit-time acceleration rate (Miller 1997) for superAlfvenic electrons can overcome Coulomb energy losses, and these electrons are accelerated out of the thermal distribution and to relativistic energies (Miller et al. 1996). As the Alfven waves cascade to higher wavenumbers, they can cyclotron resonate with progressively lower energy protons. Eventually, they will resonate with protons in the tail of the thermal distribution, which will then be accelerated to relativistic energies as well (Miller & Roberts 1995). Hence, both ions and electrons are stochastically accelerated, albeit by different mechanisms and different waves. 4. When the protons become superAlfvenic (above about 1 MeV/nucleon), they too can suffer transit-time acceleration by the fast mode waves and will receive an extra acceleration "kick." The basic overall objective of this 1 year effort was to construct a spatially-dependent version of this acceleration model and this has been realized.

Miller, James A.↗
DOE OSTI2020

A Numerical Simulation of a Single Shock-Accelerated Particle

Particle drag models, which capture macro viscous and pressure effects, have been developed over the years for various flow regimes to enable cost effective simulations of particle-laden flows. The relatively recent derivation by Maxey and Riley has provided an exact equation of motion for spherical particles in a flow field based on the continuum assumption. Many models that have been simplified from these equations have provided reasonable approximations; however, the sensitivity of particle-laden flows to particle drag requires a very accurate model to simulate. To develop such a model, a 2D axisymmetric Navier-Stokes direct numerical simulation of a single particle in a transient, shock-driven flow field was conducted in the hydrocode FLAG. FLAG’s capability to run arbitrary Lagrangian-Eulerian hydrodynamics coupled with solid mechanic models makes it an ideal code to capture the physics of the flow field around and in the particle as it is shock-accelerated – a challenging regime to study. The goal of this work is twofold: to provide a validation for FLAG’s Navier-Stokes and heat diffusion solutions, and to provide a rationale for recent experimental particle drag measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗