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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Electron Cooling With Space-Charge Dominated Proton Beams at IOTA

We describe a new electron cooler being developed for 2.5 MeV protons at the Integrable Optics Test Accelerator (IOTA), which is a highly re-configurable storage ring at Fermilab. This system would enable the study of magnetized electron cooling in the presence of intense space-charge with transverse tune shifts approaching -0.5 as well as highly non-linear focusing optics in the IOTA ring. We present an overview of the design, simulations and hardware to be used for this project.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Adaptive Activation Functions Accelerate Convergence in Deep and Physics-informed Neural Networks

We employ adaptive activation functions for regression in deep and physics-informed neural networks (PINNs) to approximate smooth and discontinuous functions as well as solutions of linear and nonlinear partial differential equations. In particular, we solve the nonlinear Klein-Gordon equation, which has smooth solutions, the nonlinear Burgers equation, which can admit high gradient solutions, and the Helmholtz equation. We introduce a scalable hyper-parameter in the activation function, which can be optimized to achieve best performance of the network as it changes dynamically the topology of the loss function involved in the optimization process. The adaptive activation function has better learning capabilities than the traditional one (fixed activation) as it improves greatly the convergence rate, especially at early training, as well as the solution accuracy. To better understand the learning process, we plot the neural network solution in the frequency domain to examine how the network captures successively different frequency bands present in the solution. We consider both forward problems, where the approximate solutions are obtained, as well as inverse problems, where parameters involved in the governing equation are identified. Our simulation results show that the proposed method is a very simple and effective approach to increase the efficiency, robustness and accuracy of the neural network approximation of nonlinear functions as well as solutions of partial differential equations, especially for forward problems. We theoretically prove that in the proposed method, gradient descent algorithms are not attracted to suboptimal critical points or local minima.

machine leaning, Bad minima, Inverse problems, Phy↗
DOE OSTI2020

A parallel strategy for density functional theory computations on accelerated nodes

Using the Löwdin orthonormalization of tall-skinny matrices as a proxy-app for wavefunction-based Density Functional Theory solvers, we investigate a distributed memory parallel strategy focusing on Graphics Processing Unit (GPU)-accelerated nodes as available on some of the top ranked supercomputers at the present time. Here we present numerical results in the strong limit regime, as it is particularly relevant for First-Principles Molecular Dynamics. We also examine how matrix product-based iterative solvers provide a competitive alternative to dense eigensolvers on GPUs, allowing to push the strong scaling limit of these computations to a larger number of distributed tasks. Our strategy, which relies on replicated Gram matrices and efficient collective communications using the NCCL library, leads to a time-to-solution under 0.5 s for the Löwdin orthonormalization of a tall-skinny matrix of 3000 columns on Summit at Oak Ridge Leadership Facility (OLCF). Given the similarity in computational operations between one iteration of a DFT solver and this proxy-app, this shows the possibility of solving accurately the DFT equations well under a minute for 3000 electronic wave functions, and thus perform First-Principles molecular dynamics of physical systems much larger than traditionally solved on CPU systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Finite-size effects in lead scandium tantalate relaxor thin films

Large electromechanical effects in relaxor ferroelectrics are generally attributed to the collective response of an ensemble of correlated, nanometer-sized polar structures induced by chemical and charge disorder. Here, we study finite-size effects on such polar order (i.e., how it evolves when sample dimensions approach the polarization correlation length) in 7–70-nm-thick films of the relaxor ferroelectric PbSc 0.5 Ta 0.5 O 3 . Temperature-dependent polarization studies reveal a linear suppression of the polarization and nonlinearity associated with relaxor order as the film thickness decreases to ≈ 30 nm. Below this thickness, however, the suppression rapidly accelerates, and polarization is completely absent by film thicknesses of ≈ 7 nm, despite the continued observation of a broad peak in dielectric permittivity and frequency dispersion. Diffuse-scattering measurements reveal the diffuse-scattering symmetry, and analysis suggests the films have a polarization correlation length of ≈ 23 nm. Finally, taken together, it is apparent that reduction of sample size and the resulting distribution of polar structures drive suppression and eventual quenching of the electrical response of relaxors, which may be attributed to increasing dipole-dipole and dipole-interface interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A multi-dimensional parametric study of variability in multi-phase flow dynamics during geologic CO 2 sequestration accelerated with machine learning

Successful geologic CO 2 storage projects depend on numerical simulations to predict reservoir performance during site selection, injection verification, and post-injection monitoring phases of the project. These numerical simulations solve non-linear sets of coupled partial differential equations, while accounting for multi-phase fluid dynamics on the basis of constitutive equations that are embedded into the solution scheme. As a consequence, individual simulations often require tens to hundreds of hours to complete on high-performance computing clusters. Moreover, laboratory experiments reveal that parametric functions for capillary pressure and relative permeability exhibit substantial variability, even within the same rock type. This combination of computational expense and wide-ranging parametric variability means that there remains substantial uncertainty in the behavior of multi-phase CO 2 -water systems, particularly in the context of feedbacks between relative permeability and capillary pressure. To bridge this knowledge gap, here we develop a novel workflow that utilizes physics-based numerical simulation to train an artificial neural network (ANN) emulator for interrogating the multivariate parameter space that governs both capillary pressure and relative permeability. With this approach, the ANN is trained to emulate both fluid pressure distribution and CO 2 saturation, which are then interrogated quantitatively to generate parametric response surface mappings with high-fidelity resolution. Results from this study initially show that capillary entry pressure is the dominant control on both CO 2 plume geometry and fluid pressure propagation when considering the combined effects of capillary pressure and relative permeability, particularly when phase interference is low and residual CO 2 saturation is high. Moreover, the ANN emulator provides tremendous computational speed-up by computing 2691 individual simulations in several minutes; whereas, the same simulation ensemble would have required ~3 years of simulation time using only physics-based simulation methods (25,000 times speed up).

58 GEOSCIENCES↗
DOE OSTI2025

An efficient second-order adaptive procedure for inserting CAD geometries into hexahedral meshes using volume fractions

Here, this paper is concerned with inserting three-dimensional computer-aided design (CAD) geometries into meshes composed of hexahedral elements using a volume fraction representation. An adaptive procedure for doing so is presented. The procedure consists of two steps. The first step performs spatial acceleration using a k-d tree. The second step involves subdividing individual hexahedra in an adaptive mesh refinement (AMR)-like fashion and approximating the CAD geometry linearly (as a plane) at the finest subdivision. The procedure requires only two geometric queries from a CAD kernel: determining whether or not a queried spatial coordinate is inside or outside the CAD geometry and determining the closest point on the CAD geometry’s surface from a given spatial coordinate. We prove that the procedure is second-order accurate for sufficiently smooth geometries and sufficiently refined background meshes. We demonstrate the expected order of accuracy is achieved with several verification tests and illustrate the procedure’s effectiveness for several exemplar CAD geometries.

Adaptive↗
DOE OSTI2025

Ultranarrow electroluminescence from magnetic excitons in the van der Waals antiferromagnetic semiconductor NiPS 3

Electrically driven light emission from two-dimensional (2D) semiconducting materials has enabled numerous optoelectronic technologies, including light-emitting diodes, solid-state lasers, and single-photon sources for quantum communication. Here we report ultranarrow electroluminescence from the magnetic excitonic state of the van der Waals antiferromagnetic semiconductor NiPS 3 . This electroluminescence is enabled by the fabrication of gate-tunable NiPS 3 devices that remain electrically conductive below the antiferromagnetic ordering temperature of 155 K, ultimately allowing field-effect mobilities of 1.3 cm 2 V –1 s –1 and 4.5 cm 2 V –1 s –1 to be directly measured at room temperature and 7 K, respectively. By applying a high-frequency square wave voltage to the gate electrode of the resulting field-effect transistors, electroluminescence is capacitively induced from the magnetic excitons of NiPS 3 . Due to the coupling of these excitons with the underlying NiPS 3 antiferromagnetic order, the electroluminescence has an ultranarrow linewidth of 1 meV and a high degree of linear polarization (ρ = 0.78). In addition to facilitating fundamental studies of the coupling between spin states and excitons in van der Waals magnetic semiconductors, this work will accelerate the development of emerging 2D opto-spintronic applications.

two-dimensional materials↗
DOE OSTI2021

Online Monitoring System for Concrete Structures Affected by Alkali-Silica Reaction

This report presents a comprehensive study of developing ultrasonic wave and acoustic emission (AE) techniques for long-term monitoring of alkali-silica reaction (ASR) development in concrete. Small, medium, and full-scale concrete specimens were cast, conditioned, and monitored for various periods, from at least one year to 2.4 years. The reactive concrete specimens contain coarse or fine reactive aggregates to study the effects of different types of reactive aggregates. Confinements were also designed to simulate the 2-dimensional confinement effects of reinforcement in the shield building of nuclear power plants. The concrete specimens were stored in a environmental chamber with high humidity and high temperature to accelerate the ASR development. The ultrasonic monitoring data shows high sensitivity to ASR development and could detect cracking initiation well before visible surface cracks occurred. However, the linear ultrasonic analysis based on wave velocity is strongly affected by temperature variation. Therefore, a nonlinear ultrasonic method was proposed to measure thermally induced nonlinear acoustic responses of concrete (thermal modulation of ultrasonic wave). The measured nonlinear acoustic parameter shows a high correlation with ASR expansion across specimens with different reactive aggregates and confinement conditions. The same conclusion was obtained from nonlinear resonance tests on small concrete prisms. Compared to the linear acoustic methods, the nonlinear tests show high sensitivities to ASR damage from internal microcracking initiation at the early stage to visible cracks at the late stage of ASR. The attributes of the thermal modulation of nonlinear ultrasonic method include high sensitivity, immunity to temperature effects, and strong correlation with ASR expansion, which demonstrate great potentials of the nonlinear ultrasonic method for diagnosis of ASR damage and prediction of concrete deterioration process. Acoustic emission is a passive sensing technique for damage assessment, and access to only one surface is needed even for thick and heavily reinforced elements such as the walls utilized for nuclear shield building. Additionally, relatively few sensors are required to monitor the progression of the damage process. Results indicate that the AE data can be related to the damage rating index, which is a petrography-based means of assessing damage due to ASR in reinforced concrete. Furthermore, AE is capable of detecting ASR damage long before surface cracking is visually noticeable. Boundary conditions play in important role in the progression of ASR damage and differences in boundary conditions are reflected in the AE data. Entropy based data assessment methods provide a means to assess the damage state, and convolutional neural network based data assessment provided a means to assess the damage state in real-time. Results indicate that artificial neural network models may be used as a means to predict volumetric expansion based on AE data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm

The vibrational self-consistent field (VSCF) method yields anharmonic states and spectra for molecular vibrations, and it serves as the starting point for more sophisticated correlated-vibration methods. Convergence of the iterative, non-linear optimization in VSCF calculations can be erratic or altogether unsuccessful, particularly for chemical systems involving low-frequency motions. In this work, a vibrational formulation of the Direct Inversion of the Iterative Subspace method of Pulay is presented and investigated. This formulation accounts for distinct attributes of the vibrational and electronic cases, including the expansion of each single-mode vibrational wavefunction in its own basis set. The resulting Direct Inversion of the Iterative Subspace method is shown to substantially accelerate VSCF convergence in all convergent cases as well as rectify many cases where Roothaan-based methods fail. Performance across systems ranging from small, rigid molecules to weakly bound molecular clusters is investigated in this analysis.

Chemistry↗
DOE OSTI2023

Simulating Hydrodynamics in Cosmology with CRK-HACC

Abstract We introduce CRK-HACC, an extension of the Hardware/Hybrid Accelerated Cosmology Code (HACC), to resolve gas hydrodynamics in large-scale structure formation simulations of the universe. The new framework couples the HACC gravitational N -body solver with a modern smoothed-particle hydrodynamics (SPH) approach called conservative reproducing kernel SPH (CRKSPH). CRKSPH utilizes smoothing functions that exactly interpolate linear fields while manifestly preserving conservation laws (momentum, mass, and energy). The CRKSPH method has been incorporated to accurately model baryonic effects in cosmology simulations—an important addition targeting the generation of precise synthetic sky predictions for upcoming observational surveys. CRK-HACC inherits the codesign strategies of the HACC solver and is built to run on modern GPU-accelerated supercomputers. In this work, we summarize the primary solver components and present a number of standard validation tests to demonstrate code accuracy, including idealized hydrodynamic and cosmological setups, as well as self-similarity measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The effects of laser polarization and wavelength on injection dynamics of a laser wakefield accelerator

Here, we investigate the effects of laser polarization and wavelength on electron injection dynamics in a laser wakefield accelerator. During the ionization process, electrons gain residual momentum and kinetic energy via above threshold ionization, which has a strong dependence on laser polarization. A circularly polarized laser pulse results in a much higher residual momentum and kinetic energy gain for the ionized electrons compared with the linearly polarized case. This residual momentum results in particle injection because of the sensitivity of particle trapping to the initial conditions and enhanced the total injected beam charge in both experiments and particle-in-cell simulations. Due to the strong correlation of above threshold ionization with laser wavelength, in this work we extended the investigation to long wavelength (up to 20 μm) drive pulses using particle-in-cell simulations. Owing to the gain in kinetic energy, it may be expected that the charge trapped would consistently increase for circular polarization with increasing laser wavelength, but this was not observed. Instead, there are oscillations with wavelength in the relative trapped charge between linear and circular polarization cases, which arise because of ionization and heating effects on the plasma. Our studies highlight the complex interplay between several different physical effects, including injection regimes—above threshold ionization assisted injection, wave-breaking injection by carrier-envelope-phase effects and ionization injection—ionization gradient induced laser pulse evolution, and thermal modifications to the wake structure that need considering when extrapolating laser wakefield acceleration to different wavelength regimes.

Ma, Y. (ORCID:0000000239194856)↗
DOE OSTI2021

Porting hypre to heterogeneous computer architectures: Strategies and experiences

We report that linear systems are occurring in many applications, and solving them can take a large amount of the total simulation time. The high performance library hypre provides a variety of interfaces and linear solvers, including various multigrid methods, that have achieved good scalability on a variety of homogeneous parallel computer architectures. Heterogeneous architectures with nodes that have both CPUs and accelerators provide new challenges, since they require more fine-grained parallelism and reduced data movement between different memories on a single node as well as across nodes. We will discuss our experiences and strategies to port hypre to heterogeneous computers with accelerators, including the design of a new memory model, the use of abstractions, the BoxLoop macros in the structured and semi-structured interfaces, and the restructuring of algebraic multigrid (AMG) into modular components. We present numerical experiments comparing CPU and GPU performance for several test problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Exact reaction coordinates for flap opening in HIV-1 protease

The primary goal of protein science is to understand how proteins function, which requires understanding the functional dynamics responsible for transitions between different functional structures of a protein. A central concept is the exact reaction coordinates that can determine the value of committor for any protein configuration, which provide the optimal description of functional dynamics. Despite intensive efforts, identifying the exact reaction coordinates (RCs) in complex molecules remains a formidable challenge. Using the recently developed generalized work functional, we report the discovery of the exact RCs for an important functional process—the flap opening of HIV-1 protease. Our results show that this process has six RCs, each one is a linear combination of ~240 backbone dihedrals, providing the precise definition of collectivity and cooperativity in the functional dynamics of a protein. Applying bias potentials along each RC can accelerate flap opening by 10 3 to 10 4 folds. The success in identifying the RCs of a protein with 198 residues represents a significant progress beyond that of the alanine dipeptide, currently the only other complex molecule for which the exact RCs for its conformational changes are known. Our results suggest that the generalized work functional (GWF) might be the fundamental operator of mechanics that controls protein dynamics.

Science & Technology - Other Topics↗
DOE OSTI2023

AutoReP: Automatic ReLU Replacement for Fast Private Network Inference

The proliferation of the Machine-Learning-As-A-Service (MLaaS) market has brought to light a number of clients’ data privacy and security concerns. One promising solution is private inference (PI) techniques using cryptographic primitives. These techniques often come with high computation and communication overhead associated with the non-linear operator such as ReLU. Several approaches have been developed in reducing the number of ReLU operations, however, they either require a heuristic threshold selection or introduce significant accuracy drop. This work presents AutoReP, a gradient-based framework for non-linear operators reduction that aims to mitigate these concerns from a systematic perspective. AutoReP automates the process of discrete selection of ReLU and polynomial functions on neurons to accelerate PI applications. We also introduce distribution-aware polynomial approximation (DaPa) to accurately approximate ReLUs under given distribution, preserving model expressivity. Our experimental results demonstrate significant accuracy improvements of 6.12% (94.31%, 12.9K ReLU budget, CIFAR-10), 8.39% (74.92%, 12.9K ReLU budget, CIFAR-100), and 9.45% (63.69%, 55K ReLU budget, Tiny-ImageNet) over current state-of-the-art methods, e.g., SNL. Morever, AutoReP is applied to EfficientNet-B2 on ImageNet dataset, and achieved 75.55% accuracy with 176.1 × ReLU budget reduction.

Peng, Hongwu↗
DOE OSTI2025

Beam Non-Uniformity Characterization at the SpinQuest and DarkQuest Experiments

The SpinQuest experiment, including upgrades to SpinQuest designed to increase sensitivity to dark sector searches (commonly known as DarkQuest), utilizes the high-intensity 120 GeV proton beam delivered by the Fermilab Accelerator Complex to probe the inner structure of nucleons and search for new physics beyond the Standard Model. The SpinQuest beam is extracted from the Main Injector synchrotron at Fermilab in what is known as a slow spill . The slow spill involves a complex non-linear half-integer extraction method, which results in non-uniform beam behavior. SpinQuest observes spikes of very high intensity beam which can saturate detectors and reduce trigger efficiency, significantly impacting the experiment's sensitivity. In this project we address this challenge by developing an analysis framework to characterize the beam delivered to SpinQuest. By discovering trends within each spill and by comparing thousands of spills, we can better inform the Accelerator Division and improve the slow spill extraction. We have also begun a collaboration with the Accelerator Division in order to simulate the slow spill and improve the magnet ramp process controls which will improve the uniformity of the beam. These improvements will directly enhance the physics reach of SpinQuest/DarkQuest, increasing their sensitivity to key measurements such as the Sivers function and searches for new physics.

Dolen, James William [Purdue U., Calumet] (ORCID:0↗
DOE OSTI2024

Spread Out Carbon Bragg Peak at NSRL

Charged particles lose energy continuously while traversing non-vacuum medium but have a sharp peak of dE/dx near the end of the path length. This can be very beneficial for cancer radiotherapy where healthy tissues surrounding a tumor are left with little dose compared to traditional therapy methods. However, since the region of high dose is localized to such a small area, it can present challenges when attempting to treat tumors of larger volume. By utilizing a variable thickness degrader system, the treatment area can be expanded during clinical treatment applications. To accommodate these types of radiobiology experiments, NSRL has produced a spread-out Bragg peak degrader wheel which aims to widen the Bragg peak of a 108 MeV/n Carbon beam to deliver a constant linear energy transfer, in water, of 97.7 keV/µm over a range of 36.7 mm.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Observation of Skewed Electromagnetic Wakefields in an Asymmetric Structure Driven by Flat Electron Bunches

Relativistic charged -particle beams that generate intense longitudinal fields in accelerating structures also inherently couple to transverse modes. The effects of this coupling may lead to beam breakup instability and thus must be countered to preserve beam quality in applications such as linear colliders. Beams with highly asymmetric transverse sizes (flat beams) have been shown to suppress the initial instability in slab -symmetric structures. However, as the coupling to transverse modes remains, this solution serves only to delay instability. In order to understand the hazards of transverse coupling in such a case, we describe here an experiment characterizing the transverse effects on a flat beam, traversing near a planar dielectric lined structure. Further, the measurements reveal the emergence of a previously unobserved skew-quadrupolelike interaction when the beam is canted transversely, which is not present when the flat beam travels parallel to the dielectric surface. We deploy a multipole field fitting algorithm to reconstruct the projected transverse wakefields from the data. We generate the effective kick vector map using a simple two -particle theoretical model, with particle -in -cell simulations used to provide further insight for realistic particle distributions.

43 PARTICLE ACCELERATORS↗