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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Generating clock signals for a cycle accurate, cycle reproducible FPGA based hardware accelerator

A method, system and computer program product are disclosed for generating clock signals for a cycle accurate FPGA based hardware accelerator used to simulate operations of a device-under-test (DUT). In one embodiment, the DUT includes multiple device clocks generating multiple device clock signals at multiple frequencies and at a defined frequency ratio; and the FPG hardware accelerator includes multiple accelerator clocks generating multiple accelerator clock signals to operate the FPGA hardware accelerator to simulate the operations of the DUT. In one embodiment, operations of the DUT are mapped to the FPGA hardware accelerator, and the accelerator clock signals are generated at multiple frequencies and at the defined frequency ratio of the frequencies of the multiple device clocks, to maintain cycle accuracy between the DUT and the FPGA hardware accelerator. In an embodiment, the FPGA hardware accelerator may be used to control the frequencies of the multiple device clocks.

Asaad, Sameh W.↗
DOE OSTI2019

Nonlinear Optics at UMER: Lessons Learned in Simulation

Design of accelerator lattices with nonlinear optics to suppress transverse resonances is a novel approach and may be crucial for enabling low-loss high-intensity beam transport. Large amplitude-dependent tune spreads, driven by nonlinear field inserts, damp resonant response to driving terms. This presentation will focus on simulations of the UMER lattice operated as a quasi-integrable system (1 invariant of transverse motion) with a single strong octupole insert. We will discuss the evolution of simulation models, including the observation of losses associated with the original operating point near a fourth-order resonance. Other operating points farther from this resonance are considered and shown to be more promising.

Ruisard, Kiersten↗
DOE OSTI2025

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

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

Fast Approximate Methods for Modified Gravity Cosmological Simulations

The accelerated expansion of the Universe poses a major theoretical puzzle. Although the assumption of a non-zero cosmological constant provides a minimal extension of general relativity that is consistent with observational data, many theories of modified gravity have been suggested as possible alternatives. Predictions of structure formation for these models in the fully nonlinear regime are very expensive and it is difficult, if not impossible, to explore such a huge space of models and parameters using high-resolution N-body simulations. Even in the mildly nonlinear regime, perturbative methods can become extremely complex. We explore whether simplified dynamical approximations, applicable for a certain set of cosmological probes, can be used to investigate models of modified gravity with acceptable accuracy in the latter instance. For the case of chameleon gravity, we find that these methods can indeed be used to explore the region around the baryon acoustic oscillation scale, k ~ 0:1 hMpc-1 but not much further.

cosmology↗
DOE OSTI2017

Simulation Exploration through Immersive Parallel Planes

We present a visualization-driven simulation system that tightly couples systems dynamics simulations with an immersive virtual environment to allow analysts to rapidly develop and test hypotheses in a high-dimensional parameter space. To accomplish this, we generalize the two-dimensional parallel-coordinates statistical graphic as an immersive 'parallel-planes' visualization for multivariate time series emitted by simulations running in parallel with the visualization. In contrast to traditional parallel coordinate's mapping the multivariate dimensions onto coordinate axes represented by a series of parallel lines, we map pairs of the multivariate dimensions onto a series of parallel rectangles. As in the case of parallel coordinates, each individual observation in the dataset is mapped to a polyline whose vertices coincide with its coordinate values. Regions of the rectangles can be 'brushed' to highlight and select observations of interest: a 'slider' control allows the user to filter the observations by their time coordinate. In an immersive virtual environment, users interact with the parallel planes using a joystick that can select regions on the planes, manipulate selection, and filter time. The brushing and selection actions are used to both explore existing data as well as to launch additional simulations corresponding to the visually selected portions of the input parameter space. As soon as the new simulations complete, their resulting observations are displayed in the virtual environment. This tight feedback loop between simulation and immersive analytics accelerates users' realization of insights about the simulation and its output.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Challenges in simulating beam dynamics of dielectric laser acceleration

Dielectric Laser Acceleration (DLA) achieves the highest gradients among structure-based electron accelerators. The use of dielectrics increases the breakdown field limit, and thus the achievable gradient, by a factor of at least 10 in comparison to metals. Experimental demonstrations of DLA in 2013 led to the Accelerator on a Chip International Program (ACHIP), funded by the Gordon and Betty Moore Foundation. In ACHIP, our main goal is to build an accelerator on a silicon chip, which can accelerate electrons from below 100 keV to above 1 MeV with a gradient of at least 100 MeV/m. For stable acceleration on the chip, magnet-only focusing techniques are insufficient to compensate the strong acceleration defocusing. Thus, spatial harmonic and Alternating Phase Focusing (APF) laser-based focusing techniques have been developed. Additionally, we have developed the simplified symplectic tracking code DLAtrack6D, which makes use of the periodicity and applies only one kick per DLA cell, which is calculated by the Fourier coefficient of the synchronous spatial harmonic. Due to coupling, the Fourier coefficients of neighboring cells are not entirely independent and a field flatness optimization (similarly as in multi-cell cavities) needs to be performed. The simulation of the entire accelerator on a chip by a Particle In Cell (PIC) code is possible, but impractical for optimization purposes. Finally, we have also outlined the treatment of wake field effects in attosecond bunches in the grating within DLAtrack6D, where the wake function is computed by an external solver.

43 PARTICLE ACCELERATORS↗
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↗