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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 OSTI2016

The design of the electron beam dump unit of Turkish Accelerator Center (TAC)

The required simulations of the electron beam interactions for the design of electron beam dump unit for an accelerator which will operate to get two Infra-Red Free Electron Lasers (IR-FEL) covering the range of 3-250 microns is presented in this work. Simulations have been carried out to understand the interactions of a bulk of specially shaped of four different and widely used materials for the dump materials for a 77 pC, 40 MeV, 13 MHz repetition rate e-beam. In the simulation studies dump materials are chosen to absorb the 99% of the beam energy and to restrict the radio-isotope production in the bulk of the dump. A Lead shielding also designed around the dump core to prevent the leakage out of the all the emitted secondary radiations, e.g., neutrons, photons. The necessary dump material requirements, for the overall design considerations and the possible radiation originated effects on the dump unit, are discussed and presented.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

Simulation of direct plasma injection for laser ion beam acceleration with a radio frequency quadrupole

The direct plasma injection scheme (DPIS) has been being studied at Institute of Modern Physics since several years ago. A C{sup 6+} beam with peak current of 13 mA, energy of 593 keV/u has been successfully achieved after acceleration with DPIS method. To understand the process of DPIS, some simulations have been done as follows. First, with the total current intensity and the relative yields of different charge states for carbon ions measured at the different distance from the target, the absolute current intensities and time-dependences for different charge states are scaled to the exit of the laser ion source in the DPIS. Then with these derived values as the input parameters, the extraction of carbon beam from the laser ion source to the radio frequency quadrupole with DPIS is simulated, which is well agreed with the experiment results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

X-ray driven channeling acceleration in crystals and carbon nanotubes

Acceleration of particles channeling in a crystal by means of diffracted x-rays via Bormann anomalous transmission was conceived for heavy ions and muons by Tajima and Cavenago [Phys. Rev. Lett. 59, 1440 (1987)], which potentially offers an appreciably high field gradient on the order of GV/cm. The theoretical model of the high gradient acceleration has been studied in two kinds of atomic structure, crystals and carbon nanotubes (CNTs), with analytic calculations and electromagnetic eigenmode simulations. A range of acceleration gradients and cutoffs of the x-ray power (the lowest power limit to overcome the Bremsstrahlung radiation losses) are characterized in terms of the lattice constants, unit cell sizes, and photon energies. The parametric analysis indicates that the required x-ray power can be reduced to an order of megawatt by replacing crystals with CNTs. Eventually, the equivalent dielectric approximation of a multi-wall nanotube shows that 250–810 MeV muons can be synchronously coupled with x-rays of 0.65–1.32 keV in the accelerating structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Client-side and Server-side Programming in Sirepo Framework

Sirepo [1] is an interactive simulation environment for accelerator and beamline design. It is integrated with numbers of widely used scientific codes, including Synchrotron Radiation Workshop (SRW) [2] for accurate X–ray source and optics simulations. Sirepo is a fully open source and could be quickly extended to support the codes from different scientific domains. Sirepo framework covers both client and server–side simulation job management, user management and front–end data presentation. In this present note, we extend Sirepo by adding a new SRW source type for the beamline simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Determining pitch-angle diffusion coefficients from test particle simulations

The transport and acceleration of charged particles in turbulent media are topics of great interest in space physics and interstellar astrophysics. These processes are dominated by the scattering of particles off magnetic irregularities. The scattering process itself is usually described by small-angle scattering, with the pitch-angle coefficient D{sub μμ} playing a major role. Since the diffusion coefficient D{sub μμ} can be determined analytically only for the approximation of quasilinear theory, the determination of this coefficient from numerical simulations has become more important. So far these simulations have yielded particle tracks for small-scale scattering, which can then be interpreted using the running diffusion coefficients. This method has a limited range of validity. This paper presents two new methods that allow for the calculation of the pitch-angle diffusion coefficient from numerical simulations. These methods no longer analyze particle trajectories and instead examine the change of particle distribution functions. It is shown that these methods provide better resolved results and allow for the analysis of strong turbulence. The application of these methods to Monte Carlo simulations of particle scattering and hybrid MHD-particle simulations is presented. Both analysis methods are able to recover the diffusion coefficients used as input for the Monte Carlo simulations and provide better results in MHD simulations, especially for stronger turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

SQERT-T: alleviating kinetic Monte Carlo (KMC)-stiffness in transient KMC simulations [SQERT-T: Alleviating KMC-stiffness in Transient Kinetic Monte Carlo Simulations]

Lattice based kinetic Monte Carlo (KMC) is often used for simulating the dynamics of systems at a supramolecular scale, based on molecular scale transitions. A common challenge in KMC simulations is rapid 'back-and-forth' reactions, which dominate the events executed during simulations and inhibit the ability for simulations to reach longer time scales. Such processes are fast frivolous processes (FFPs) and are one manifestation of a phenomenon referred to as KMC-stiffness. Here, an algorithm for staggered quasi-equilibrium rank-based throttling geared towards transient kinetics (SQERT-T) is presented. Within the SQERT-T methodology, a pace-restrictor reaction and an FFP floor are utilized along with throttling of the process transition rate constants to accelerate the KMC simulations while still retaining sufficient time resolution for sampling of the data. KMC simulations were performed for CO oxidation over RuO 2 (1 1 0) and over RuO 2 (1 1 1), and the results were compared to experimental data obtained using RuO 2 powders. The experiments and simulations were for transient conditions: the system was subjected to a temperature program which included temperatures in the range of 363 to 453 K. Furthermore, the timescales that were achieved during the KMC simulations in this study would not have been accessible without KMC acceleration, and were enabled by the use of SQERT-T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Deciphering Off-Target Effects in CRISPR-Cas9 through Accelerated Molecular Dynamics

CRISPR-Cas9 is the state-of-the-art technology for editing and manipulating nucleic acids. However, the occurrence of off-target mutations can limit its applicability. Here, all-atom enhanced molecular dynamics (MD) simulations-using Gaussian accelerated MD (GaMD)-are used to decipher the mechanism of off-target binding at the molecular level. GaMD reveals that base pair mismatches in the target DNA at distal sites with respect to the protospacer adjacent motif (PAM) can induce an extended opening of the RNA:DNA heteroduplex, which leads to newly formed interactions between the unwound DNA and the L2 loop of the catalytic HNH domain. These conserved interactions constitute a "lock" effectively decreasing the conformational freedom of the HNH domain and hampering its activation for cleavage. Remarkably, depending on their positions at PAM distal sites, DNA mismatches responsible for off-target cleavages are unable to "lock" the HNH domain, thereby leading to the unselective cleavage of DNA sequences. In consistency with the available experimental data, the ability to "lock" the catalytic HNH domain in an inactive "conformational checkpoint" is shown to be a key determinant in the onset of off-target effects. This mechanistic rationale contributes in clarifying a long lasting open issue in the CRISPR-Cas9 function and poses the foundation for designing novel and more specific Cas9 variants, which could be obtained by magnifying the "locking" interactions between HNH and the target DNA in the presence of any incorrect off-target sequence, thus preventing undesired cleavages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

MO-F-CAMPUS-I-03: GPU Accelerated Monte Carlo Technique for Fast Concurrent Image and Dose Simulation

Purpose: To develop an accurate and fast Monte Carlo (MC) method of simulating CT that is capable of correlating dose with image quality using voxelized phantoms. Methods: A realistic voxelized phantom based on patient CT data, XCAT, was used with a GPU accelerated MC code for helical MDCT. Simulations were done with both uniform density organs and with textured organs. The organ doses were validated using previous experimentally validated simulations of the same phantom under the same conditions. Images acquired by tracking photons through the phantom with MC require lengthy computation times due to the large number of photon histories necessary for accurate representation of noise. A substantial speed up of the process was attained by using a low number of photon histories with kernel denoising of the projections from the scattered photons. These FBP reconstructed images were validated against those that were acquired in simulations using many photon histories by ensuring a minimal normalized root mean square error. Results: Organ doses simulated in the XCAT phantom are within 10% of the reference values. Corresponding images attained using projection kernel smoothing were attained with 3 orders of magnitude less computation time compared to a reference simulation using many photon histories. Conclusion: Combining GPU acceleration with kernel denoising of scattered photon projections in MC simulations allows organ dose and corresponding image quality to be attained with reasonable accuracy and substantially reduced computation time than is possible with standard simulation approaches.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

PCMS: Parallel Coupler For Multimodel Simulations

This paper presents the Parallel Coupler for Multimodel Simulations (PCMS), a new GPU accelerated generalized coupling framework for coupling simulation codes on leadership class supercomputers. PCMS includes distributed control and field mapping methods for up to five dimensions. For field mapping PCMS can utilize discretization and field information to accommodate physics constraints. PCMS is demonstrated with a coupling of the gyrokinetic microturbulence code XGC with a Monte Carlo neutral transport code DEGAS2 and with a 5D distribution function coupling of an energetic particle transport code (GNET) to a gyrokinetic microturbulence code (GTC). Weak scaling is also demonstrated on up to 2,080 GPUs of Frontier with a weak scaling efficiency of 85%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Aerosol Decline Accelerates the Increasing Extreme Precipitation in China

Extreme precipitation is becoming more intense and frequent. The increasing trends in extreme precipitation in China in warm season related to changes in aerosols and greenhouse gases (GHGs) are investigated using observations, reanalysis data and model simulations. A significant accelerating increase in extreme precipitation occurred around 2010, with the trend in accumulated extreme rainfall amount (R95pTOT) increasing from 2.88 mm per decade during 2000–2010 to 22.88 mm per decade during 2010–2023. The sudden acceleration of the increasing extreme precipitation is largely attributed to the reverse in aerosol trends associated with China’s clean air actions, which affects extreme precipitation through perturbing cloud microphysics and atmospheric dynamics, accounting for half of the change in R95pTOT trends. Future aerosol reduction to achieve carbon neutrality is shown to continue to intensify the extreme precipitation, which overweighs the effect induced by GHGs, highlighting the importance of aerosol changes in modulating future climate and weather extremes.

58 GEOSCIENCES↗
DOE OSTI2021

Vibration of a cryomodule’s coupler during road transportation: Multibody analysis and experimental validation

The road transportation of critical components for cryogenic cryomodules is a challenging task. Indeed, the shipping and the handling of fundamental sub-assemblies can expose these components to harmful dynamic loads that can jeopardize their structural integrity. This article has the purpose of developing a finite element multibody model capable of assessing the acceleration on a test coupler for a cavity of the Single Spoke Resonator 1 subjected to a typical road transportation trip. A multibody model consisting of rigid bodies and finite element–imported flexible bodies has been created allowing a comparison of the simulated and experimental acceleration. Afterwards, an experimental on-road test, whose set-up is described in this article, has been carried out at Fermilab with instrumented components. Being able to effectively simulate and validate the dynamic effects on such sub-assemblies makes it possible, for the future, to simulate more complex structures subject to dynamic loadings, such as the entire cryomodules during shipping. Furthermore, the results from the simulations can be used to guide the design of new suspension systems suitable for the reduction mitigation of structural vibration during the road transportation of cryomodules.

42 ENGINEERING↗
DOE OSTI2026

Learning Latent Representations to Bridge Coarse-Grained and Atomistic Resolutions in Polymer Simulations

We present a machine-learning-based framework for learning reduced-order representations of polymer chain conformations across coarse-grained (CG) and united-atom (UA) fidelities. By employing linear singular value decomposition and nonlinear autoencoders, we compress high-dimensional polymer configurations into latent spaces with minimal loss of structural accuracy. Crucially, we demonstrate a near-perfect linear mapping between CG and UA latent spaces, enabling an efficient super-resolution back-mapping procedure that reconstructs high-fidelity UA configurations from CG simulations. While minor structural inaccuracies occur, they are effectively corrected through a brief molecular dynamics relaxation, forming a practical hybrid machine learning−physics scheme. This approach establishes the key structural prerequisites for accelerated polymer dynamics simulations: a compact and accurate latent encoding of polymer chain conformations and a validated multi-fidelity mapping that permits reconstruction of UA structures from CG configurations. The extension of this framework to explicit time evolution within the latent space, enabling dynamics to be propagated at CG fidelity and decoded to UA resolution only when required, represents a natural and well-motivated direction for future work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Direct simulation Monte Carlo investigation of the Rayleigh-Taylor instability

In this paper, the Rayleigh-Taylor instability (RTI) is investigated using the direct simulation Monte Carlo (DSMC) method of molecular gas dynamics. Here, fully resolved two-dimensional DSMC RTI simulations are performed to quantify the growth of flat and single-mode perturbed interfaces between two atmospheric-pressure monatomic gases as a function of the Atwood number and the gravitational acceleration. The DSMC simulations reproduce many qualitative features of the growth of the mixing layer and are in reasonable quantitative agreement with theoretical and empirical models in the linear, nonlinear, and self-similar regimes. In some of the simulations at late times, the instability enters the self-similar regime, in agreement with experimental observations. Finally, for the conditions simulated, diffusion can influence the initial instability growth significantly.

42 ENGINEERING↗
DOE OSTI2021

Measuring Saturn's Electron Beam Energy Spectrum using Webb's Wedges

It is very difficult to measure the voltage of the load on the Saturn accelerator. Time-resolved measurements such as vacuum voltmeters and V-dot monitors are impractical at best and completely change the pulsed power behavior at the load at worst. We would like to know the load voltage of the machine so that we could correctly model the radiation transport and tune our x-ray unfold methodology and circuit simulations of the accelerator. Step wedges have been used for decades as a tool to measure the end - point energies of high energy particle beams. Typically, the technique is used for multi-megavolt accelerators, but we have adapted it to Saturn's modest <2 MV end-point energy and modified the standard bremsstrahlung x-ray source to extract the electron beam without changing the physics of the load region. We found clear evidence of high energy electrons >2 MV. We also attempted to unfold an electron energy spectrum using a machine learning algorithm and while these results come with large uncertainties, they qualitatively agree with PIC simulation results.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Effective post-acceleration of ion bunches in foils irradiated by ultra-intense laser pulses

Two-step laser acceleration of protons with two foils and two laser pulses is modelled and optimized. It is shown that a nearly mono-energetic distribution of proton bunches can be realized by a suitable parameter choice. Two-step acceleration schemes make it possible to obtain both higher efficiency and energy as compared to the acceleration with only one laser pulse of an energy equal to the sum of the energy of the two pulses. With the aid of our analytical model, the optimal distance between the two targets, the delay between the two laser pulses, and the parameters of the laser pulses are determined. Estimates and results of the modelling are proven with 2D PIC simulations of the acceleration of proton bunches moving through the second target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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 OSTI2013

Experimental concept and design of DarkLight, a search for a heavy photon

This talk gives an overview of the DarkLight experimental concept: a search for a heavy photon A′ in the 10-90 MeV/c{sup 2} mass range. After briefly describing the theoretical motivation, the talk focuses on the experimental concept and design. Topics include operation using a half-megawatt, 100 MeV electron beam at the Jefferson Lab FEL, detector design and performance, and expected backgrounds estimated from beam tests and Monte Carlo simulations.

43 PARTICLE ACCELERATORS↗