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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Rayleigh–Taylor and Richtmyer–Meshkov instabilities: A journey through scales

Hydrodynamic instabilities such as Rayleigh–Taylor (RT) and Richtmyer–Meshkov (RM) instabilities usually appear in conjunction with the Kelvin–Helmholtz (KH) instability and are found in many natural phenomena and engineering applications. They frequently result in turbulent mixing, which has a major impact on the overall flow development and other effective material properties. This can either be a desired outcome, an unwelcome side effect, or just an unavoidable consequence, but must in all cases be characterized in any model. The RT instability occurs at an interface between different fluids, when the light fluid is accelerated into the heavy. The RM instability may be considered a special case of the RT instability, when the acceleration provided is impulsive in nature such as that resulting from a shock wave. Here in this pedagogical review, we provide an extensive survey of the applications and examples where such instabilities play a central role. First, fundamental aspects of the instabilities are reviewed including the underlying flow physics at different stages of development, followed by an overview of analytical models describing the linear, nonlinear and fully turbulent stages. RT and RM instabilities pose special challenges to numerical modeling, due to the requirement that the sharp interface separating the fluids be captured with fidelity. These challenges are discussed at length here, followed by a summary of the significant progress in recent years in addressing them. Examples of the pivotal roles played by the instabilities in applications are given in the context of solar prominences, ionospheric flows in space, supernovae, inertial fusion and pulsed-power experiments, pulsed detonation engines and Scramjets. Progress in our understanding of special cases of RT/RM instabilities is reviewed, including the effects of material strength, chemical reactions, magnetic fields, as well as the roles the instabilities play in ejecta formation and transport, and explosively expanding flows. The article is addressed to a broad audience, but with particular attention to graduate students and researchers who are interested in the state-of-the-art in our understanding of the instabilities and the unique issues they present in the applications in which they are prominent.

42 ENGINEERING↗
DOE OSTI2026

Particle trajectory representation learning with masked point modeling

Liquid argon time projection chambers (LArTPCs) offer millimeter-scale 3D images of particle trajectories, enabling precision studies of neutrino oscillation, detection of supernova and solar neutrinos, searches for exotic dark matter, and proton decay. Current approaches utilize supervised machine learning models, requiring extensive simulations of particle physics and detector response that can introduce bias. Self-supervised learning (SSL), a machine learning approach that learns useful representations of unlabeled data from the data itself, has significantly advanced how large datasets are utilized for representation learning; however, its potential for applications to sensory data in high precision particle physics experiments remains largely unexplored. We introduce the Point-based liquid argon masked autoencoder (PoLAr-MAE), a self-supervised framework that learns physically meaningful representations directly from unlabeled LArTPC images. PoLAr-MAE achieves remarkable data efficiency for a point-level segmentation task, outperforming fully supervised methods in low data regimes. Linear classifiers on model outputs demonstrate robust performance across multiple downstream tasks. Our results position sensor-level SSL as a practical foundation model strategy for LArTPCs.

Young, Samuel [Stanford Univ., CA (United States)]↗
DOE OSTI2024

Georgia Tech Accelerated, Compressed, and Regularized Compute of Kinetic-based PDEs (Final Report)

This report summarizes the collaborative effort between Lawrence Livermore National Laboratory and Georgia Tech to enhance the BoBa library for tensor train computation in PDE solvers, with a target on kinetic equations and their continuum limits. We aimed to reduce computational cost and memory usage by replacing traditional array-based computations with tensor trains. We examined the compressibility of time-evolving solutions to the Euler equations with discontinuities. We also explored using the first invsicid and linear regularization of the compressible flow equations via the information geometric regularization (IGR). We explored this in a tensor train formulation. To identify that inverse terms in the IGR equations pose problems for tensor train formulations and investigate efficient methods for batched inversion of tensor trains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A Scalable Reduced‐Order Model for the Steady Navier–Stokes Equations

Scaling up new scientific technologies from laboratory to industry often involves demonstrating performance on a larger scale. Computer simulations can accelerate design and predictions in the deployment process, though traditional numerical methods are computationally intractable even for intermediate pilot plant scales. Recently, the component reduced order modeling method has been developed to tackle this challenge by combining projection reduced order modeling and discontinuous Galerkin domain decomposition. However, while many scientific or engineering applications involve nonlinear physics, this method has only been demonstrated for various linear systems. In this work, the component reduced order modeling method is extended to steady Navier–Stokes flow, with application to general nonlinear physics in view. The large‐scale, global domain is decomposed into a combination of small‐scale unit component. Linear subspaces for flow velocity and pressure are identified via proper orthogonal decomposition over sample snapshots collected from each small‐scale unit component. Velocity bases are augmented with a pressure supremizer to satisfy the inf–sup condition for stable pressure prediction. Two different nonlinear reduced order modeling methods are employed and compared for efficient evaluation of nonlinear advection: A third‐order tensor projection operator and the empirical quadrature procedure. The proposed method is demonstrated on the flow over arrays of five different unit objects, achieving a 23‐fold speedup with less than 4% relative error in domains up to 256 times larger than the unit components. Furthermore, a numerical experiment with the pressure supremizer strongly indicates the need for a supremizer for stable pressure prediction. A comparison between the tensorial approach and the empirical quadrature procedure revealed a slight advantage of the empirical quadrature procedure. The framework is compared with an alternating Schwarz‐based reduced‐order approach, demonstrating improved efficiency and robustness for the DG‐based global solver while retaining flexibility for sub‐scale iterative solvers. The method is further extended to a coupled advection–diffusion and Navier–Stokes system, illustrating its applicability to multi‐physics problems and its potential for more general, inter‐coupled nonlinear systems.

42 ENGINEERING↗
DOE OSTI2026

Ultrasonic-Assisted Extrusion Processing for Enhancing Physical Properties of High-Density Polyethylene by Flow-Induced Crystallization

The evolution of crystallinity resulting from stress imposed on a melt, known as flow-induced crystallinity, can strongly influence the mechanical and physical properties of semicrystalline polymers. This study investigates shear-induced crystallization by applying an ultrasonic field to the melt flow as it passes through dies with various geometries. A custom-built sonication die is employed for controlling the dynamic temperature and shear environment, resulting in molecular alignment and potential for flow-induced crystallization. Application of both conventional and ultrasonic shear rates at the equilibrium melt temperature of high-density polyethylene (HDPE) was investigated to accelerate crystallinity and manipulate the crystal morphology across the film in pursuit of improved mechanical and gas barrier properties without the need for additives or other polymer layers. The relationships among ultrasonic-assisted extrusion processing, polymer structure, and performance were analyzed using wide- and small-angle X-ray scattering (WAXS and SAXS), tensile testing, and oxygen transmission rate (OTR) analysis. Multiple linear regression models were implemented to predict the correlation among HDPE structure, process, and properties. Structural analysis revealed that both conventional and ultrasonic shear rates had the most significant influence on lamellar spacing and redistribution of rigid and soft amorphous fractions within the crystalline domains, ultimately dictating the mechanical and physical properties of the films. The goal is to explore the potential of the ultrasonic-assisted high crystallinity monolayer that can replace some of the functionality of complex, heterogeneous multilayer packaging with a single-material film having enhanced oxygen barrier properties.

crystallinity↗
DOE OSTI2022

A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution

Integrated computational materials engineering (ICME) models have been a crucial building block for modern materials development, relieving heavy reliance on experiments and significantly accelerating the materials design process. However, ICME models are also computationally expensive, particularly with respect to time integration for dynamics, which hinders the ability to study statistical ensembles and thermodynamic properties of large systems for long time scales. To alleviate the computational bottleneck, we propose to model the evolution of statistical microstructure descriptors as a continuous-time stochastic process using a non-linear Langevin equation, where the probability density function (PDF) of the statistical microstructure descriptors, which are also the quantities of interests (QoIs), is modeled by the Fokker–Planck equation. In this work, we discuss how to calibrate the drift and diffusion terms of the Fokker–Planck equation from the theoretical and computational perspectives. The calibrated Fokker–Planck equation can be used as a stochastic reduced-order model to simulate the microstructure evolution of statistical microstructure descriptors PDF. Considering statistical microstructure descriptors in the microstructure evolution as QoIs, we demonstrate our proposed methodology in three integrated computational materials engineering (ICME) models: kinetic Monte Carlo, phase field, and molecular dynamics simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Efficient Automated Driving Strategies Leveraging Anticipation and Optimal Control

Automated vehicles and advanced driver assistance systems bring computation, sensing, and communication technologies that exceed human abilities in some ways. For example, automated vehicles may sense a panorama all at once, do not suffer from human impairments and distractions, and could wirelessly communicate precise data with neighboring vehicles. Prototype and commercial deployments have demonstrated the capability to relieve human operators of some driving tasks up to and including fully autonomous taxi rides in some areas. The ultimate impact of this technology’s large-scale market penetration on energy efficiency remains unclear, with potential negative factors like road use by empty vehicles competing with positive ones like automatic eco-driving. Fundamentally enabled by historic and look-ahead data, this dissertation addresses the use of automated driving and driver assistance to optimize vehicle motion for energy efficiency. Facets of this problem include car following, co-optimized acceleration and lane change planning, and collaborative multi-agent guidance. Optimal control, especially model predictive control, is used extensively to improve energy efficiency while maintaining safe and timely driving via constraints. Techniques including chance constraints and mixed integer programming help overcome uncertainty and non-convexity challenges. Extensions of these techniques to tractor trailers on sloping roads are provided by making use of linear parameter-varying models. To approach the wheel-input energy eco-driving problem over generally shaped sloping roads with the computational potential for closed-loop implementation, a linear programming formulation is constructed. Distributed and collaborative techniques that enable connected and automated vehicles to accommodate their neighbors in traffic are also explored and compared to centralized control. Using simulations and vehicle-in-the-loop car following experiments, the proposed algorithms are benchmarked against others that do not make use of look-ahead information.

Dollar, Robert Austin↗
DOE OSTI2024

Metal Independent Correlations for Site-specific Binding Energies of Relevant Catalytic Intermediates

Establishing energy correlations among different metals can accelerate the discovery of efficient and cost-effective catalysts for complex reactions. Using a recently introduced coordination-based model, we can predict site specific metal binding energies (∆EM) that can be used as a descriptor for chemical reactions. In this study, we have examined a range of metals including Ag, Au, Co, Cu, Ir, Ni, Os, Pd, Pt, Rh, and Ru and found linear correlations between predicted ∆EM and adsorption energies of CH and O (∆ECH and ∆EO) at various coordination environment for all the considered metals. Interestingly, all the metals correlate with one another under specific surface site coordination, indicating that different metals are interrelated in a particular coordination environment. Furthermore, we have tested and verified for PtPd and PtIr-based alloys that they follow a similar behavior. Moreover, we have expanded the metal space by taking some early transition metals along with few s-block metals and shown a cyclic behavior of the adsorbate binding energy (∆EA) versus ∆EM. Therefore, ∆ECH and ∆EO can be efficiently interpolated between metals, alloys and intermetallics based on information related to one metal only. This simplifies the process of screening new metal catalyst formulations and their reaction energies.

Density function theory↗
DOE OSTI2025

Analysis methodology of coherent oscillations in time- and angle-resolved photoemission spectroscopy

Oscillatory signals from coherently excited phonons are regularly observed in ultrafast pump–probe experiments on condensed matter samples. Electron–phonon coupling implies that coherent phonons also modulate the electronic band structure. These oscillations can be probed with energy and momentum resolution using time- and angle-resolved photoemission spectroscopy (trARPES), which reveals the orbital dependence of the electron–phonon coupling for a specific phonon mode. However, a comprehensive analysis remains challenging when multiple coherent phonon modes couple to multiple electronic bands. Complex spectral line shapes due to strong correlations in quantum materials add to this challenge. In this work, we examine how the frequency domain representation of trARPES data facilitates a quantitative analysis of coherent oscillations of the electronic bands. Here, we investigate the frequency domain representation of the photoemission intensity and the first moment of the energy distribution curves. Both quantities provide complementary information and are able to distinguish oscillations of binding energy, linewidth, and intensity. We analyze a representative trARPES dataset of the transition metal dichalcogenide WTe 2 and construct composite spectra, which intuitively illustrate how much each electronic band is affected by a specific phonon mode. We also show how a linearly chirped probe pulse can generate extrinsic artifacts that are distinct from the intrinsic coherent phonon signal.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Real-Time Interactive 4D-STEM Phase-Contrast Imaging From Electron Event Representation Data: Less computation with the right representation

The arrival of direct electron detectors (DED) with high frame-rates in the field of scanning transmission electron microscopy has enabled many experimental techniques that require collection of a full diffraction pattern at each scan position, a field which is subsumed under the name four dimensional-scanning transmission electron microscopy (4D-STEM). DED frame rates approaching 100 kHz require data transmission rates and data storage capabilities that exceed commonly available computing infrastructure. Current commercial DEDs allow the user to make compromises in pixel bit depth, detector binning or windowing to reduce the per-frame file size and allow higher frame rates. This change in detector specifications requires decisions to be made before data acquisition that may reduce or lose information that could have been advantageous during data analysis. The 4D Camera, a DED with 87 kHz frame-rate developed at Lawrence Berkeley National Laboratory, reduces the raw data to a linear-index encoded electron event representation (EER). Here we show with experimental data from the 4D Camera that linear-index encoded EER and its direct use in 4D-STEM phase contrast imaging methods enables real-time, interactive phase-contrast from large-area 4D-STEM datasets. Furthermore, we detail the computational complexity advantages of the EER and the necessary computational steps to achieve real-time interactive ptychography and center-of-mass differential phase contrast using commonly available hardware accelerators.

4D-STEM↗
DOE OSTI2023

Resonance Island Jump theory for the HSR

The Resonance Island Jump (RIJ) scheme for transition crossing in HSR (or the CERN SPS [1, 2]) is radically new, and untested. Beam experiments in RHIC will be necessary if the RIJ scheme is to be considered as a serious alternative to upgrading the first order linear jump scheme currently implemented in RHIC [3]. This note outlines the planning and the theoretical foundations that are necessary for such a beam experiment, perhaps to be performed in 2024.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Real-Time Data Acquisition and Processing System for MHz Repetition Rate Image Sensors

An electro-optic detector is one of the diagnostic setups used in particle accelerators. It employs an electro-optic crystal to encode the longitudinal beam charge profile in the spectrum of a light pulse. The charge distribution is then reconstructed using data captured by a fast spectrometer. The measurement repetition rate should match or exceed the machine bunching frequency, which is often in the range of several MHz. A high-speed optical line detector (HOLD) is a linear camera designed for easy integration with scientific experiments. The use of modern FPGA circuits helps in the efficient collection and processing of data. The solution is based on Xilinx 7-Series FPGA circuits and implements a custom latency-optimized architecture utilizing the AXI4 family of interfaces. HOLD is one of the fastest line cameras in the world. Thanks to its hardware architecture and a powerful KALYPSO sensor from KIT, it outperforms the fastest comparable commercial devices.

MicroTCA↗
DOE OSTI2021

Accelerating computational modeling and design of high-entropy alloys

High-entropy alloys, with N elements and compositions {$c_{ν = 1,N}$} in competing crystal structures, have large design spaces for unique chemical and mechanical properties. In this work, to enable computational design, we use a metaheuristic hybrid Cuckoo search (CS) to construct alloy configurational models on the fly that have targeted atomic site and pair probabilities on arbitrary crystal lattices, given by supercell random approximates (SCRAPs) with S sites. Our Hybrid CS permits efficient global solutions for large, discrete combinatorial optimization that scale linearly in a number of parallel processors, and linearly in sites S for SCRAPs. For example, a four-element, 128-site SCRAP is found in seconds—a more than 13,000-fold reduction over current strategies. Our method thus enables computational alloy design that is currently impractical. We qualify the models and showcase application to real alloys with targeted atomic short-range order. Being problem-agnostic, our Hybrid CS offers potential applications in diverse fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Desalination for a circular water economy

Today's water systems are enabled by ample fresh water sources, low-cost centralized treatment, and facile wastewater disposal. Climatic change, aging infrastructure, and source water contamination have exposed the vulnerabilities of this linear water paradigm. While seawater desalination enables coastal communities to augment their supply, more broadly securing water systems for municipal, industrial, and agricultural water users will require distributed desalination and fit-for-purpose reuse of nontraditional water sources. Our linear water economy must evolve into a resilient circular water economy, where water is continuously reused and “contaminants” become the feedstocks for other economically valuable processes. Additionally, technology innovation is needed to deliver autonomous, precise, resilient, intensified, modular, and electrified desalination systems that reduce the cost, improve the performance, and enhance the resilience of nontraditional water reuse systems. Meanwhile, strong federal leadership and coordination is needed to accelerate desalination research, promote information gathering efforts to direct technology development, and create an expanded role for non-profit organizations in knowledge dissemination.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Extreme high vacuum for polarized electron sources

Nuclear physics experiments often require highly polarized electron beams to do precise measurements of the structure and size of nucleons and the nucleus, as well as for searches for physics beyond the standard model. Jefferson Lab?s electron source, with polarization near 90%, has been providing polarized electron beams for CEBAF for over two decades. Development is underway for polarized electron sources at MESA at Mainz and the Electron Ion Collider at Brookhaven National Lab, and there is potential for polarized electron beam in the future at facilities including the International Linear Collider, an electron upgrade at CERN, and the SuperKEKB collider in Japan. At Jefferson Lab there are even plans to make use of polarized electrons to make a polarized positron source for experimental nuclear physics. High polarization electron beams are generated using photoemission from strained superlattice GaAs based photocathodes, and photocathode lifetime is limited by the ionization of residual gas in the system, which is then accelerated into the photocathode. Extreme high vacuum (near 1x10-10 Pa) is required to operate the Jefferson Lab polarized electron source with an acceptable lifetime, and the upcoming projects will need various combinations of higher current, higher bunch charge and longer photocathode lifetimes. To meet the vacuum requirements for polarized electron sources, every component for a polarized electron source must be optimized, including chamber materials, pumps, bakeout procedure and the high voltage electrode geometry and processing. Each change in these components must be evaluated offline before being used in the accelerator, and effects on pressure are difficult to evaluate even using XHV-optimized hot filament ionization gauges. In fact, we do not get a final evaluation of system modifications until an electron source is built, installed and lifetime measurements are made over the course of months or years of operation. I will be discussing the evolution of vacuum in the Jefferson Lab polarized source system toward XHV pressures and discuss the characterization and limitations measured for commercially available XHV vacuum gauges. Finally, I?ll present the effect of system pressure on photocathode lifetime and highlight how XHV pressure standards can benefit the ongoing efforts to improve vacuum for the next generation of polarized electron sources.

Stutzman, Marcy↗
DOE OSTI2025

Horn Location Sensors for LBNF

The Horn Location Sensor (HLS) system—named for the magnetic focusing horns it monitors, along with other critical beamline elements – is a high-precision alignment system developed for the Long-Baseline Neutrino Facility (LBNF) to support the Deep Underground Neutrino Experiment (DUNE). With minimal maintenance, the HLS can operate reliably in environments with high radiation, and it ensures that key components such as the protective baffle, focusing horns, and beam position monitors are aligned correctly – each essential for maintaining one of the world’s most intense muon-neutrino beams. A high-precision hydrostatic level sensor, a linear variable differential transformer, and INVAR rods are all used in the system to monitor vertical motion and tilt with sub-millimeter accuracy. A novel Sweep Tracker interferometer enhances calibration fidelity by correcting for non-linearities in laser wavelength and scan rate in real time. A critical part of DUNE’s precision alignment and flux prediction requirements, the HLS system initially supports beam power of up to 1.2 MW and can be upgraded to 2.4 MW.

Frequency scanning interferometry↗
DOE OSTI2021

Multilane Automated Driving With Optimal Control and Mixed-Integer Programming

Road vehicle lane changes often initiate traffic disturbances and can therefore impact road networks’ energy and time efficiency. Furthermore, unexpected changes in traffic conditions may also render lane changes counterproductive for the lane-changing vehicle. Vehicle-to-vehicle connectivity combined with anticipative control could address these challenges via improved lane change decisions by automated vehicles. In a move toward this objective, receding horizon control cast as a mixed-integer quadratic program is used to plan lane changing and acceleration in a coupled optimization. A long-term pacing module, based on Pontryagin’s minimum principle from optimal control theory, sets terminal and input references for receding horizon control to target a user’s expected travel time. To remove nonlinear vehicle dynamics from the receding horizon controller, lane change commands are passed to a pure pursuit steering module whose response is approximated by a second-order linear model. Here, comparison against a rule-based reactive algorithm in arterial and highway scenarios shows an 8.9%–13.7% reduction in energy consumption and a 5.2%–10.3% reduction in the travel time, along with navigational improvements.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Effect of Minor Ce Additions on Corrosion Behavior of Experimental Pipeline Steel

Minor additions of rare earth elements (REEs) have been shown to improve various steel properties. In particular, Cerium (Ce), as a relatively abundant and inexpensive element, has received attention as a potentially beneficial minor alloying addition for a variety of steel applications, including pipelines materials. The objective of this work is to investigate the effect of Ce on corrosion performance of experimental high-strength pipeline steel. Electrochemical corrosion experiments were carried out on steel without and with 0.006, 0.018, and 0.03 wt.% of Ce in 3.5 wt.% NaCl saturated with CO2 at 20 oC. For comparison purposes, X100 carbon steel specimens machined from an experimental pipe with a yield strength of 731 MPa were tested under the same conditions. The electrochemical techniques employed included: potentiodynamic polarization (PDP), linear polarization resistance (LPR), and electrochemical impedance spectroscopy (EIS). In addition, post-corrosion surface characterization was performed using scanning electron microscopy (SEM) equipped with energy dispersive X-ray spectroscopy (EDS), while crystalline phases were determined by X-ray diffraction (XRD). The corrosion of base metal without Ce was lower (0.15 mm/y) compared to carbon steel X100 (0.9 mm/yr). The electrochemical results showed that adding Ce accelerates corrosion rates compared to base metal without Ce. No pitting corrosion of tested steel was detected.

Belarbi, Zineb↗