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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Architecture-Preserving Provable Repair of Deep Neural Networks

Deep neural networks (DNNs) are becoming increasingly important components of software, and are considered the state-of-the-art solution for a number of problems, such as image recognition. However, DNNs are far from infallible, and incorrect behavior of DNNs can have disastrous real-world consequences. This paper addresses the problem of architecture-preserving V-polytope provable repair of DNNs. A V-polytope defines a convex bounded polytope using its vertex representation. V-polytope provable repair guarantees that the repaired DNN satisfies the given specification on the infinite set of points in the given V-polytope. An architecture-preserving repair only modifies the parameters of the DNN, without modifying its architecture. The repair has the flexibility to modify multiple layers of the DNN, and runs in polynomial time. It supports DNNs with activation functions that have some linear pieces, as well as fully-connected, convolutional, pooling and residual layers. To the best our knowledge, this is the first provable repair approach that has all of these features. We implement our approach in a tool called APRNN. Using MNIST, ImageNet, and ACAS Xu DNNs, we show that it has better efficiency, scalability, and generalization compared to PRDNN and REASSURE, prior provable repair methods that are not architecture preserving.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A note on higher-order and nonlinear limiting approaches for continuously bounds-preserving discontinuous Galerkin methods

In Dzanic (2024), a limiting approach for high-order discontinuous Galerkin schemes was introduced which allowed for imposing constraints on the solution continuously (i.e., everywhere within the element). While exact for linear constraint functionals, this approach only imposed a sufficient (but not the minimum necessary) amount of limiting for nonlinear constraint functionals. This short note shows how this limiting approach can be extended to allow exactness for general nonlinear quasiconcave constraint functionals through a nonlinear limiting procedure, reducing unnecessary numerical dissipation. Finally, some examples are shown for nonlinear pressure and entropy constraints in the compressible gas dynamics equations, where both analytic and iterative approaches are used.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

High-brightness electron injectors for high-duty cycle X-ray free electron lasers

The successful development in the last two decades of X-ray free electron lasers (FELs) with their revolutionary brightness performance has been tightly dependent on the parallel development of electron guns and injectors capable of providing the high-brightness electron beams required by FELs lasing at these short wavelengths. The ultimate brightness delivered by a linear accelerator (linac) is already set at its injector and the remaining part of the accelerator can be only designed to preserve the injector performance. The technology to be used for the accelerator part of an X-Ray FEL strongly depends on the duty-cycle at which the FEL operates. Normal-conducting, room-temperature, copper-based radio frequency (RF) technology is typically used for low duty-cycles of up to approximately 10 −3 . For higher duty-cycles and up to continuous wave (CW) operation, the linac must rely on superconductive RF technology because, with the higher duty-cycle, the increasingly higher power dissipated in normal conducting RF structures becomes excessive for the warm technology. The situation changes in the lower energy part of the accelerator, where injector schemes, based on direct current, normal-conducting, and superconducting RF electron guns, are demonstrating the beam quality performance required by high-duty-cycle X-ray FELs. In this paper we start with a description of the requirements for such injectors, followed by an overview of the pursued technologies and schemes, and by a discussion on the main differences in terms of beam dynamics between low and high duty-cycle injectors.

Sannibale, Fernando↗
DOE OSTI2020

A fully implicit, scalable, conservative nonlinear relativistic Fokker–Planck 0D-2P solver for runaway electrons

Upon application of a sufficiently strong electric field, electrons break away from thermal equilibrium and approach relativistic speeds. These highly energetic ‘runaway’ electrons (~ MeV) play a significant role in tokamak disruption physics, and therefore their accurate understanding is essential to develop reliable mitigation strategies. As such, we have developed a fully implicit solver for the 0D-2P (i.e., including two momenta coordinates) relativistic nonlinear Fokker–Planck equation (rFP). As in earlier implicit rFP studies (NORSE, CQL3D), electron–ion interactions are modeled using the Lorentz operator, and synchrotron damping using the Abraham–Lorentz–Dirac reaction term. However, our implementation improves on these earlier studies by (1) ensuring exact conservation properties for electron collisions, (2) strictly preserving positivity, and (3) being scalable algorithmically and in parallel. Key to our proposed approach is an efficient multigrid preconditioner for the linearized rFP equation, a multigrid elliptic solver for the Braams–Karney potentials, and a novel adaptive technique to determine the associated boundary values. We verify the accuracy and efficiency of the proposed scheme with numerical results ranging from small electric-field electrical conductivity measurements to the accurate reproduction of runaway tail dynamics when strong electric fields are applied.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Spatiotemporally dynamic implicit large eddy simulation using machine learning classifiers

In this article, we utilize machine learning to dynamically determine if a point on the computational grid requires implicit numerical dissipation for large eddy simulation (LES). The decision making process is learnt through a priori training on quantities derived from direct numerical simulation (DNS) data. In particular, we compute eddy-viscosities obtained through the coarse-graining of DNS quantities and utilize their projection onto a Gaussian distribution to categorize areas that may require dissipation. If our learning determines that closure is necessary, an upwinded scheme is utilized for computing the non-linear Jacobian. In contrast, if it is determined that closure is unnecessary, a symmetric and second-order accurate energy and enstrophy preserving Arakawa scheme is utilized instead. This results in a closure framework that precludes the specification of any model-form for the small scale contributions of turbulence but deploys an appropriate numerical dissipation from explicit closure driven hypotheses. Here, this methodology is deployed for the Kraichnan turbulence test-case and assessed through various statistical quantities such as angle-averaged kinetic energy spectra and vorticity structure functions. Our framework thus establishes a link between the use of explicit LES ideologies for closure and numerical dissipation-based modeling of turbulence leading to improved statistical fidelity of a posteriori simulations.

42 ENGINEERING↗
DOE OSTI2025

On High-Order/Low-Order and Micro-Macro Methods for Implicit Time-Stepping of the BGK Model

In this paper, a high-order/low-order (HOLO) method is combined with a micro-macro (MM) decomposition to accelerate iterative solvers in fully implicit time-stepping of the Bhatnagar–Gross–Krook (BGK) equation for gas dynamics. The MM formulation represents a kinetic distribution as the sum of a local Maxwellian and a perturbation. In highly collisional regimes, the perturbation away from initial and boundary layers is small and can be compressed to reduce the overall storage cost of the distribution. The convergence behavior of the MM methods, the usual HOLO method, and the standard source iteration method is analyzed on a linear BGK model. Both the HOLO and MM methods are implemented using a discontinuous Galerkin (DG) discretization in phase space, which naturally preserves the consistency between high- and low-order models required by the HOLO approach. Furthermore, the accuracy and performance of these methods are compared on the Sod shock tube problem and a sudden wall heating boundary layer problem. Overall, the results demonstrate the robustness of the MM and HOLO approaches and illustrate the compression benefits enabled by the MM formulation when the kinetic distribution is near equilibrium.

BGK model↗
DOE OSTI2024

A high-order explicit Runge-Kutta approximation technique for the shallow water equations

Here, we introduce a high-order space–time approximation of the Shallow Water Equations with sources that is invariant-domain preserving (IDP), well-balanced with respect to rest states, and employs a novel explicit Runge–Kutta (ERK) introduced in Ern and Guermond (SIAM J. Sci. Comput. 44(5), A3366–A3392, 2022) for systems of non-linear conservation equations. The resulting method is then numerically illustrated through verification and validation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Emittance preservation for the electron arm in a single PWFA-LC stage using quasi-adiabatic plasma density ramp matching sections

Plasma-based acceleration (PBA) is being considered for a next generation linear collider (LC). In some PBA-LC designs for the electron arm, the extreme beam parameters are expected to trigger background ion motion within the witness beam, which can lead to longitudinally varying nonlinear focusing forces and result in an unacceptable emittance growth of the beam. To mitigate this, we propose to use quasi-adiabatic plasma density ramps as matching sections at the entrance and exit of each stage. We match the witness electron beam to the low density plasma entrance, where the beam initially has a large matched spot size so the ion motion effects are relatively small. As the beam propagates in the plasma density upramp, it is quasi-adiabatically focused, and its distribution maintains a non-Gaussian equilibrium distribution in each longitudinal slice throughout the process, even when severe ion collapse has occurred. This only causes small amounts of slice emittance growth. The phase mixing between slices with different betatron frequencies leads to additional projected emittance growth within the acceleration stage. A density downramp at the exit of an acceleration section can eliminate much of the slice and projected emittance growth as the beam and ion motion adiabatically defocuses and decreases, respectively. Simulation results from QuickPIC with Azimuthal Decomposition show that within a single acceleration stage with a 25 GeV energy gain, this concept can limit the projected emittance growth to only ∼2% for a 25 GeV, 100 nm emittance witness beam and ∼20% for a 100 GeV, 100 nm normalized emittance witness beam. The trade-off between the adiabaticity of the plasma density ramp and the initial ion motion at the entrance for a given length of the plasma density ramp is also discussed.

Physics↗
DOE OSTI2025

Quantum Time Dynamics Mediated by the Yang–Baxter Equation and Artificial Neural Networks

Quantum computing shows great potential, but errors pose a significant challenge. This study explores new strategies for mitigating quantum errors using artificial neural networks (ANNs) and the Yang–Baxter equation (YBE). Unlike traditional error mitigation methods, which are computationally intensive, we investigate artificial error mitigation. We developed a novel method that combines ANNs for noise mitigation combined with the YBE to generate noisy data. This approach effectively reduces noise in quantum simulations, enhancing the accuracy of the results. The YBE rigorously preserves quantum correlations and symmetries in spin chain simulations in certain classes of integrable lattice models, enabling effective compression of quantum circuits while retaining linear scalability with the number of qubits. This compression facilitates both full and partial implementations, allowing the generation of noisy quantum data on hardware alongside noiseless simulations using classical platforms. By introducing controlled noise through the YBE, we enhance the data set for error mitigation. We train an ANN model on partial data from quantum simulations, demonstrating its effectiveness in mitigating errors in time-evolving quantum states, providing a scalable framework to enhance quantum computation fidelity, particularly in noisy intermediate-scale quantum (NISQ) systems. We demonstrate the efficacy of this approach by performing quantum time dynamics simulations using the Heisenberg XY Hamiltonian on real quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Limit cycle oscillations in the zonal-flow-catalyzed interactions of ion-temperature-gradient turbulence

Limit-cycle oscillations are studied for ion temperature gradient turbulence, which, in the absence of large diamagnetic (mean) shear flows, saturates through energy transfer from unstable modes to large-scale stable modes via zonal-flow intermediary modes. Oscillations of zonal flow and turbulence levels are strongly constrained by the reactive, largely non-dissipative character of the zonal flows. Since existing predator–prey models for observed oscillations in experiments do not include energy transfer through zonal flows to stable modes, low-order fluid models with this physics are constructed and investigated. A simple three-wave truncation produces low-amplitude zonal flows that slowly oscillate around a zero mean, with turbulence oscillations between coupled wavenumbers that exceed linear frequencies by orders of magnitude. This inconsistency with experimental observations is caused by the weak non-linear drive of zonal flows in three-wave systems and the lack of multiple-wavenumber turbulent interactions. A more comprehensive model that preserves multiple wavenumber interactions within the context of conservative zonal-flow-mediated energy transfer to stable modes accurately reflects observed dynamics when the phase between stable and unstable modes is occasionally randomized.

Li, P. -Y. (ORCID:0000000295254171)↗
DOE OSTI2020

Photon induced $K\Lambda $ production on the proton at $E_{\gamma} < 3$ GeV

The associated photoproduction of $K\Lambda$ from the proton for $E_{\gamma} < 3$ GeV is studied using an isobar model in which the non-resonant contributions corresponding to $s$, $t$, $u$ channel diagrams are obtained from a non-linear sigma model with chiral SU(3) symmetry. The model also predicts a contact term and its coupling strength in a natural way to preserve gauge symmetry. The parameters used are the pion decay constant $f_{\pi}$, vector and axial vector current couplings of the baryon octet in terms of the symmetric and antisymmetric couplings $D$ and $F$. In the non-resonant sector, the model is almost parameter free except a common cut-off parameter $\Lambda_{B}$, to describe the hadronic form factors at the strong kaon-nucleon-hyperon($KN\Lambda$) vertices. In the resonance sector, contribution from the various nucleon resonances($R$) in the $s$ channel, hyperon resonances($Y^{*}$) in the $u$ channel, and the kaon resonances($K^{*}$ and $K_{1}$) in the $t$ channel, which are present in the PDG having spin $\le \frac{3}{2}$ and mass $<2$ GeV with significant branching ratio in $K\Lambda$ decay mode have been considered. In the case of the nucleon resonances($R$), the couplings $\gamma NR$ at the electromagnetic vertices are determined in terms of the helicity amplitudes and the $RK\Lambda$ couplings at the strong vertices are determined by the partial decay width of the resonances($R$) decaying to $K\Lambda$. The strong and the electromagnetic couplings of $u$ and $t$ channel resonances are fitted to reproduce the experimental data of CLAS and SAPHIR. The numerical results are presented for the total and differential scattering cross sections and are compared with the available experimental data from CLAS and SAPHIR as well as with some of the recent theoretical models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

$\testit{d}$-wave superconductivity and Bogoliubov-Fermi surfaces in Rarita-Schwinger-Weyl semimetals

In this work, we uncover the properties of complex tensor ($\textit{d}$-wave) superconducting order in three-dimensional Rarita-Schwinger-Weyl semimetals that host pseudospin-$\frac{3}{2}$ fermions at a fourfold linear band-crossing point. Although the general theory of $\textit{d}$-wave order was originally developed for materials displaying quadratic band touching, it directly applies to the case of semimetals with linear dispersion, several candidate compounds of which have been discovered experimentally very recently. The spin-$\frac{3}{2}$ nature of the fermions allows for the formation of spin-2 Cooper pairs which may be described by a complex second-rank tensor order parameter. In the case of linear dispersion, for the chemical potential at the Fermi point and at strong coupling, the energetically preferred superconducting state is the uniaxial nematic state, which preserves time-reversal symmetry and provides a full (anisotropic) gap for quasiparticle excitations. In contrast, at a finite chemical potential, we find that the usual weak-coupling instability is toward the “cyclic state,” well known from the studies of multicomponent Bose-Einstein condensates, which breaks time-reversal symmetry maximally, has vanishing average value of angular momentum, and features 16 small Bogoliubov-Fermi surfaces. The Rarita-Schwinger-Weyl semimetals provide therefore the first example of weakly coupled, three-dimensional, isotropic $\textit{d}$-wave superconductors where the $\textit{d}$-wave superconducting phase is uniquely selected by the quartic expansion of the mean-field free energy, and is not afflicted by the accidental degeneracy first noticed by Mermin over 40 years ago. We discuss the appearance and stability of the Bogoliubov-Fermi surfaces in absence of inversion symmetry in the electronic Hamiltonian, as in the case at hand.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Fabrication of Nb3Sn by Magnetron Sputtering for Superconducting Radiofrequency Application

Particle accelerators are considered as an important device that has wide applications in cancer treatment, sterilizing waste, preserving foods, ion implantation in semiconductor industry, and in production of isotopes for medical applications. Superconducting radiofrequency (SRF) cavities are the building blocks of a linear particle accelerator. Current particle accelerators use niobium (Nb) superconductors as the sheet material to fabricate a single SRF cavity for particle acceleration. With better superconducting properties (critical temperature Tc ~ 18.3 K, superheating field Hsh~ 400 mT), Nb3Sn is considered a potential candidate in SRF technology. Magnetron sputtering is a promising deposition method to fabricate Nb3Sn thin films inside SRF cavities. Superconducting Nb3Sn films were fabricated on Nb and sapphire substrates by magnetron sputtering from a single stoichiometric Nb3Sn target, by multilayer sputtering of Nb and Sn followed by annealing, and by co-sputtering of Nb and Sn followed by annealing. The variation of morphological and superconducting properties was investigated for different substrate temperatures, annealing temperatures, annealing durations, and thicknesses. The film properties were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), and energy dispersive X-ray spectroscopy (EDS). The films had crystalline Nb3Sn structure without any presence of poor superconducting Nb6Sn5 and NbSn2 phases. The highest Tc of the films fabricated from the stoichiometric target, multilayer sputtering and co-sputtering were 17.44, 17.93, and 17.66 K respectively. Finally, a cylindrical sputter coater with two identical magnetrons was designed and commissioned to fabricate Nb3Sn films inside a 2.6 GHz SRF cavity. The magnetrons were installed facing opposite to each other in a custom designed vacuum chamber and multilayers of Nb and Sn films on 1 cm2 Nb substrates replicating the beam tubes and equator locations of the cavity and the coated multilayered films were annealed at 950 °C for 3 h. The XRD of the as?deposited and annealed films confirmed the formation of Nb3Sn after the annealing. The dissertation discusses the fabrication process, characterized results of the fabricated films, the design of the cylindrical sputter coater and the preliminary data obtained from the sputter coater.

Sayeed, Md Nizam↗
DOE OSTI2021

DNTTD (Distributed Non-Negative Tensor Train Decomposition)

The era of exascale computing opens new venues for innovations and discoveries in many scientific, engineering, and commercial fields. However, with the exa flops also come the extra-large high-dimensional data generated by high performance computing. High-dimensional data is presented as multidimensional arrays, aka tensors. The presence of latent (not directly observable) structures in the tensor allows a unique representation and compression of the data by classical tensor factorization techniques. However, the classical tensor methods are not always stable or they can be exponential in their memory requirements, which makes them not suitable for high-dimensional tensors. Tensor train (TT) is a state-of-the-art tensor network introduced for factorization of high-dimensional tensors. TT transforms the initial high-dimensional tensor in a network of three-dimensional tensors that requires only a linear storage. Many real-world data, such as, density, temperature, population, probability, etc., are non-negative and for an easy interpretation, the algorithms preserving non-negativity are preferred. Here, we introduce a distributed non-negative tensor-train and demonstrate its scalability and the compression on synthetic and real world big datasets.

Bhattarai, Manish↗
DOE OSTI2021

A Generalized Copula-Polynomial Chaos Expansion for Probabilistic Power Flow Considering Nonlinear Correlations of PV Injections

This paper develops a generalized Copula-polynomial chaos expansion (PCE) framework for power system probabilistic power flow that can handle both linear and nonlinear correlations of uncertain power injections, such as wind and PVs. A data-driven Copula statistical model is used to capture the correlations of uncertain power injections. This allows us to resort to the Rosenblatt transformation to transform correlated variables into independent ones while preserving the dependence structure. This paves the way of leveraging the PCE for surrogate modeling and uncertainty quantification of power flow results, i.e., achieving the probabilistic distributions of power flows. Simulations carried out on the IEEE 57-bus system show that the proposed framework can get much more accurate results than other alternatives with different linear and nonlinear power injection correlations.

copula↗
DOE OSTI2020

Ground State Energy Functional with Hartree–Fock Efficiency and Chemical Accuracy

We introduce the deep post Hartree–Fock (DeePHF) method, a machine learning-based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference between results of highly accurate models such as the coupled cluster method and low accuracy models such as the Hartree–Fock (HF) method, using the ground-state electronic orbitals as the input. It preserves all the symmetries of the original high accuracy model. The added computational cost is less than that of the reference HF or DFT and scales linearly with respect to system size. We examine the performance of DeePHF on organic molecular systems using publicly available data sets and obtain the state-of-art performance, particularly on large data sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Wakefield generation in hydrogen and lithium plasmas at FACET-II: Diagnostics and first beam-plasma interaction results

Plasma wakefield acceleration provides ultrahigh acceleration gradients of tens of GeV/m, providing a novel path toward efficient, compact, TeV-scale linear colliders, and high brightness free electron lasers. Critical to the success of these applications is demonstrating simultaneously high gradient acceleration, high energy transfer efficiency, and preservation of emittance, charge, and energy spread. Experiments at the FACET-II National User Facility at SLAC National Accelerator Laboratory aim to achieve all of these milestones in a single-stage plasma wakefield accelerator, providing a 10 GeV energy gain in a < 1 m plasma with high energy transfer efficiency. Such a demonstration depends critically on diagnostics able to measure emittance with mm mrad accuracy, energy spectra to determine both percent level energy spread, and broadband energy gain and loss, incoming longitudinal phase space, and matching dynamics. This paper discusses the experimental setup at FACET-II, including the incoming beam parameters from the FACET-II linac, plasma sources, and diagnostics developed to meet this challenge. Initial progress on the generation of beam ionized wakes in meter-scale hydrogen gas is discussed as well as commissioning of the plasma sources and diagnostics. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Exploring magnetic anisotropy and robustness of the J eff = 1/2 state under substantial orthorhombic distortion in Sr 2 IrO 4 thin films

Here, we present a comprehensive study revealing the intricate interplay of the magnetic anisotropy and orthorhombic distortion in thin films of Sr 2 IrO 4 through a Ca 3 Ru 2 O 7 substrate. By inducing a pronounced orthorhombic distortion along the direction of oxygen octahedral edges, we effectively modulated the uniaxial magnetic anisotropy in the system. Remarkably divergent responses along the easy and hard magnetic axes were unveiled through x-ray magnetic circular dichroism (XMCD) measurements under magnetic fields. Specifically, the spin flop transition observed when the magnetic field aligns with the hard axis allows us to estimate the magnetic anisotropy energy, which is around 14.2 µeV, close to that estimated from the single magnon peak measured via Raman spectroscopy. The observed anisotropy energy remains notably lower than the linear estimates derived from the strain-anisotropy energy relationship outlined in H.-H. Kim et al., Nat. Commun. 13, 6674 (2022). This underscores the enduring preservation of the isotropic character of the J eff = 1/2 states. This is also supported by the negligible XMCD intensity ratio at the L 2 edge compared to that of the L 3 edge. Furthermore, the branching ratio determined from x-ray absorption spectroscopy shows that the expectation value of the spin-orbit coupling is similar to that of bulk Sr 2 IrO 4 single crystals. Our findings indicate that even under a substantial anisotropic biaxial distortion, Sr 2 IrO 4 remains remarkably proximate to the J eff = 1/2 state. This study not only provides valuable information in understanding the interplay between magnetic anisotropy and strain but also the robustness of the J eff = 1/2 state under octahedral distortion within materials exhibiting emergent quantum phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗