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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Negative string tension of a higher-charge Schwinger model via digital quantum simulation

We study some properties of generalized global symmetry for the charge- q Schwinger model in the Hamiltonian formalism, which is the (1 + 1)D quantum electrodynamics with a charge- q Dirac fermion. This model has the |$\mathbb {Z}_q\, 1$| -form symmetry, which is a remnant of the electric |$U(1)\, 1$| -form symmetry in the pure Maxwell theory. It is known that, if we put the theory on closed space, then the Hilbert space is decomposed into q distinct sectors, called universes, and some states with higher energy density do not decay to the ground state due to the selection rule of the 1-form symmetry. Even with open boundaries, we can observe the stability of such states by seeing a negative string tension behavior, meaning that opposite charges repel each other. In order to see negative string tensions, the vacuum angle θ has to be large enough and the standard path-integral Monte Carlo method suffers from the sign problem. We develop a method based on the adiabatic state preparation to see this feature with digital quantum simulation and confirm it using a classical simulator of quantum devices. In particular, we measure the local energy density and see how it jumps between the inside and outside of the insertion of the probe charges. We explicitly see that the energy density inside is lower than that outside. This is a clear signature of the negative string tension.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Systematic Study of the Self-Renormalized Nucleon Gluon PDF in Large-Momentum Effective Theory

We present a systematic study of the nucleon gluon parton distribution function (PDF) using the self-renormalized large-momentum effective theory (LaMET) approach in lattice QCD. This work extends previous gluon-PDF extractions by performing a detailed analysis of key systematic effects, including gauge-link smearing, lattice spacing, pion mass, and nucleon boost momentum. The self-renormalization framework mitigates ultraviolet divergences associated with Wilson-line self-energy and renormalon contributions by combining lattice matrix elements with perturbative short-distance information, thereby preserving the correct infrared structure. Calculations are performed on $N_f=2+1+1$ HISQ ensembles generated by the MILC Collaboration at three lattice spacings and two pion masses, with boosted nucleon states reaching momenta up to 2.2~GeV. We determine renormalization factors from zero-momentum matrix elements and apply hybrid renormalization to suppress discretization artifacts. After extrapolating large-separation behavior and performing Fourier transforms, we reconstruct quasi-PDFs and match them to lightcone PDFs using next-to-leading order Wilson coefficients. Our results demonstrate that smearing and lattice-spacing effects are under control, and pion-mass and lattice-spacing dependence is mild relative to the current $O(10^6)$ statistics; however, momentum dependence remains a significant source of uncertainty. Future work including even larger boost momenta will be essential to reduce systematics in lattice determinations of the gluon PDF and to advance toward precision QCD phenomenology at the LHC and the future Electron-Ion Collider.

FOS: Physical sciences↗
DOE OSTI2025

Effect of stress on Laves phase precipitation in creep ruptured Grade 92 ferritic martensitic steel characterized by a novel accessible method

At high temperature conditions relevant to fossil and nuclear energy plants, Laves phase (Fe 2 X, X=Mo, W) precipitation is observed in common ferritic martensitic (FM) structural steels, with various reported effects on creep behavior. Despite being valuable metrics to correlate with mechanical properties and other precipitate phases, the volume fraction and number density of Laves phase precipitates has been difficult to quantify accurately using common techniques such as transmission electron microscopy (TEM) due to the relatively large size (∼0.25 μm) and low number density (∼10 11 cm −3 ) of Laves precipitates. Here, to address this characterization challenge, we developed and demonstrated a high-throughput and widely accessible method to quantify the volume fraction and number density of the Laves phase based on scanning electron microscope (SEM) images with a backscattered electron signal and the information depth (ID) of backscattered electrons. We applied this new technique in creep ruptured Grade 92 FM steel to study the effect of Laves phase on creep properties and determine the influence of stress on Laves phase precipitation. The quantitative accuracy of the SEM-based volume fraction and number density values was verified using synchrotron high energy X-ray diffraction and serial sectioning tomography. Stress did not significantly affect the Laves phase size or volume fraction during creep testing at 550 – 650°C and stress levels of 90 – 260 MPa (vs. unstressed conditions). Conversely, a moderate but statistically significant stress-enhanced increase in Laves phase number density, corresponding to an increase in nucleation rate, occurred during creep exposure above 110 MPa.

Creep↗
NASA NTRS1995

Two-Flux and Green's Function Method for Transient Radiative Transfer in a Semi-Transparent Layer

A method using a Green's function is developed for computing transient temperatures in a semitransparent layer by using the two-flux method coupled with the transient energy equation. Each boundary of the layer is exposed to a hot or cold radiative environment, and is heated or cooled by convection. The layer refractive index is larger than one, and the effect of internal reflections is included with the boundaries assumed diffuse. The analysis accounts for internal emission, absorption, heat conduction, and isotropic scattering. Spectrally dependent radiative properties are included, and transient results are given to illustrate two-band spectral behavior with optically thin and thick bands. Transient results using the present Green's function method are verified for a gray layer by comparison with a finite difference solution of the exact radiative transfer equations; excellent agreement is obtained. The present method requires only moderate computing times and incorporates isotropic scattering without additional complexity. Typical temperature distributions are given to illustrate application of the method by examining the effect of strong radiative heating on one side of a layer with convective cooling on the other side, and the interaction of strong convective heating with radiative cooling from the layer interior.

Siegel, Robert↗
DOE OSTI2022

Bulk Oxygen Stabilization via Electrode–Electrolyte Interphase Tailored Surface Activities of Li–Rich Cathodes

The O3-type Li-rich layered oxides (LLOs) are approaching industrial applications as high-energy cathode materials for Li-ion batteries (LIBs), however, they suffer from rapid performance decay associated with oxygen activities. The interplay between surface and bulk transformations in LLOs, especially the electrochemical behaviors of oxygen anions, remains elusive. Here, by regulating the surface of an O3-type LLO (Li 1.13 Mn 0.517 Ni 0.256 Co 0.097 O 2 ) using an all-fluorinated electrolyte, an enhanced capacity retention from 57.4% to 85.3% and a suppressed voltage decay from 1.34 mV cycle –1 to 0.58 mV cycle –1 within 300 cycles are realized. The performance enhancement is attributed to the thin, uniform, robust, and compact F-rich cathode-electrolyte interphase (CEI), which suppresses various types of oxygen-related surface degradation and, more importantly, stabilizes the bulk oxygen reactions. Finally, through the combined experimental and theoretical studies, this work directly reveals the intriguing association between the surface and bulk oxygen activities and demonstrates that optimizing the interphase is an effective approach for improving the stability of high-energy battery cathodes involving oxygen redox reactions.

25 ENERGY STORAGE↗
DOE OSTI2020

Surface Amorphization of Vanadium Dioxide (B) for K-ion Battery

Given the merits of low cost, fast ionic transport in electrolyte, and high operating voltage, potassium ion batteries (PIBs) are promising alternatives to lithium-ion batteries. However, developing suitable electrode materials that can reversibly accommodate large potassium ions is a great challenge. In this paper, guided by density functional theory (DFT) calculations, it is demonstrated that the strategy of interfacial engineering via surface amorphization of VO 2 (B) nanorods (SA-VO 2 ), which results in the formation of a crystalline core/amorphous shell heterostructure, enables superior K + storage performance in terms of large capacity, outstanding rate capability, and long cycle stability working as an anode for PIBs. DFT calculations reveal that the created crystalline/amorphous heterointerface in SA-VO 2 can substantially lower the surface energy, narrow the band gap, and reduce the K + diffusion barrier of VO 2 (B). These conditions enable enhanced K + storage capacity and rapid K + /electron transfer, which result in large capacity and outstanding rate capability. Using in situ X-ray diffraction and in situ transmission electron microscopy complemented by ex situ microscopic and spectroscopic techniques, it is unveiled that the superior cycling stability originates from the excellent phase reversibility with negligible strain response and robust mechanical behavior of SA-VO 2 upon (de)potassiation.

25 ENERGY STORAGE↗
DOE OSTI2021

Phase transition dynamics in one-dimensional halide perovskite crystals

Triiodide perovskites CsPbI 3 , CsSnI 3 , and FAPbI 3 (where FA is formamidinium) are highly promising materials for a range of optoelectronic applications in energy conversion. However, they are thermodynamically unstable at room temperature, preferring to form low-temperature (low-T) non-perovskite phases with one-dimensional anisotropic crystal structures. While such thermodynamic behavior represents a major obstacle toward realizing high-performance devices based on their high-temperature (high-T) perovskite phases, the underlying phase transition dynamics are still not well understood. Here we use in situ optical micro-spectroscopy to quantitatively study the transition from the low-T to high-T phases in individual CsSnI 3 and FAPbI 3 nanowires. We reveal a large blueshift in the photoluminescence (PL) peak (~38 meV) at the low-T/high-T two-phase interface of partially transitioned FAPbI 3 wire, which may result from the lattice distortion at the phase boundary. Compared to the experimentally derived activation energy of CsSnI 3 (~1.93 eV), the activation energy of FAPbI 3 is relatively small (~0.84 eV), indicating a lower kinetic energy barrier when transitioning from a face-sharing octahedral configuration to a corner-sharing one. Further, the phase propagation rate in CsSnI 3 is observed to be relatively high, which may be attributed to a high concentration of Sn vacancies. Furthermore, our results could not only facilitate a deeper understanding of phase transition dynamics in halide perovskites with anisotropic crystal structures, but also enable controllable manipulation of optoelectronic properties via local phase engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In Situ Scattering Studies of Crystallization Kinetics in a Phase-Separated Zr–Cu–Fe–Al Bulk Metallic Glass

In this work, thermal stability and the crystallization kinetics of a phase-separated Zr-Cu-Fe-Al bulk metallic glass were investigated using in situ high-energy synchrotron X-ray and neutron diffraction, as well as small-angle synchrotron X-ray scattering. It was revealed that this glass with excellent glass-forming ability possesses a two-step crystallization behavior. The crystalline products and their evolution sequence are more complicated than a homogeneous Zr-Cu-Al glass with average glass-forming ability. The experimental results indicate that a finely distributed nanometer-sized cubic Zr 2 Cu phase forms first and then transforms to a tetragonal Zr 2 Cu phase, while the matrix transforms to an orthorhombic Zr3Fe phase. The strength of the Zr-Cu-Fe-Al composite containing cubic Zr 2 Cu phase and glass matrix increases, and the plasticity also improves compared to the as-cast Zr-Cu-Fe-Al bulk metallic glass. Our results suggest that the formation of multiple and complex crystalline products would be the characteristics of the Zr-Cu-Fe-Al glass with better glass-forming ability. Our study may shed light on the synthesis of bulk-sized glass-nanocrystals composites of high strength and good plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding and quantifying electron beam effects during in situ TEM nanomechanical tensile testing on metal thin films

Transmission electron microscopy (TEM) imaging relies on high energy electrons for atomic scale resolution, however, the electrons themselves interact with and may alter the material being imaged. Using an in situ TEM MEMS-based nanomechanical testing technique, the effect of the electron beam (e-beam) on the deformation behavior of nanocrystalline Al and ultrafine-grained Au is investigated and quantified. We show that the e-beam enhances plastic deformation, leading to an increase in plastic strain rate and a decrease in true activation volume V* in Al (28 to 21b 3 , with b being the Burgers vector length). The e-beam has a much weaker effect on Au. The e-beam effect is not caused by knock-on damage, but rather an effective temperature increase due to additional atomic fluctuations provided by the e-beam. The effective temperature increase is larger for Al than Au. This e-beam effect does not change the deformation mechanisms, but instead accelerates the stress-driven, thermally activated plastic deformation. These experiments provide insight into the effects of the e-beam on plastic deformation in different metals and underscore the importance of understanding and quantifying these effects for proper interpretation of measured mechanical properties during in situ TEM experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Energy-saving potential evaluation for primary schools with occupant-centric controls

Recent studies demonstrated that there is significant energy-saving potential for primary schools, which heating, ventilation, and air-conditioning (HVAC) systems with occupant-centric control (OCC) is an excellent candidate to save energy. However, such an energy impact has yet to be evaluated for different climate zones as well as different energy code versions, but is critical for technology transfer and deployment. Therefore, this paper conducts comprehensive evaluation on the energy-saving potentials for the primary schools with two advanced OCC strategies: presence-based and counting-based. In this work, ninety-six building energy models with stochastic behavior of occupants are developed and simulated, which consist of two building energy code versions, 16 climate zones, and baseline case (without OCC) and two advanced cases (with OCC). To evaluate the energy saving potentials for OCC, primary schools in the U.S. are used as an example. The results show that there is significant energy-saving potential for primary schools by considering OCC strategies, especially the counting-based case. The energy-saving potential is up to 10.2% for presence-based OCC and 12.41% for counting-based OCC. Furthermore, both climate and code version have a significant impact on energy savings from OCC strategies. The energy-saving potentials vary from 1.79% to 12.41% for different climates and code versions. This evaluation can also contribute to quantify the nationwide energy saving potential for other countries.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Scalable Hot-Water-Repellent Superhydrophobicity via Thermal Insulation

Superhydrophobic surfaces, which rely on a combination of surface texture and chemistry, often lose their repellent behavior when contacted by hot water (≳40 °C) because the impinging hot water replaces the requisite air layer within the surface texture via evaporation and recondensation. In contrast to previous approaches targeting this condensation-induced failure mode that rely on intricately tailored surface structures or complex chemical treatments, we present a scalable approach based on thermal design: the multilayered insulated superhydrophobic (MISH) coating mitigates condensation-induced failure by preventing heat transfer. Superhydrophobicity is retained at impinging water temperatures up to 90 °C, with durability demonstrated via long-term (>1 million impacts) droplet impingement experiments. We explain the mechanism for this approach with a detailed thermal model; the model reveals that the underlying physical behavior is self-similar across coating parameters and impinging fluid temperatures. Finally, the MISH coating accommodates curved geometries and large surfaces, and it is over 4 orders of magnitude less expensive than cleanroomnanofabricated alternatives, indicating promise for practical use in the energy sector, chemical processing, and the food and medical industries.

coating materials↗
DOE OSTI2023

Activation and Conversion of Methane to Syngas over ZrO 2 /Cu(111) Catalysts near Room Temperature

Enzymatic systems achieve the catalytic conversion of methane at room temperature under mild conditions. Here, in this study, varying thermodynamic and kinetic parameters, we show that the reforming of methane by water (MWR, CH 4 + H 2 O → CO + 3H 2 ) and the water-gas shift reaction (WGS, CO + H 2 O → H 2 + CO 2 ), two essential processes to integrate fossil fuels toward a H2 energy loop, can be achieved on ZrO 2 /Cu(111) catalysts near room temperature. Measurements of ambient-pressure X-ray photoelectron spectroscopy and mass spectrometry, combined with density functional calculations and kinetic Monte Carlo simulations, were used to study the behavior of the inverse oxide/metal catalysts. The superior performance is associated with a unique zirconia-copper interface, where multifunctional sites involving zirconium, oxygen, and copper work coordinatively to dissociate methane and water at 300 K and move forward the MWR and WGS processes.

03 NATURAL GAS↗
DOE OSTI2021

Energy-angle distribution of the ions in the RF sheath of ICRH antennas

Radio-frequency sheaths forming at the surface of ion cyclotron resonance heating (ICRH) actuators in fusion experiments are associated with enhanced impurity sputtering from ICRH plasma-facing components (PFCs). The minimization of impurity fluxes from the ICRH PFC is a vital task for the usage of ICRH systems. Capturing the ion kinetics is important for an accurate description of plasma–material interactions, because the ion dynamics plays a crucial role in RF sheaths. Here, we present a hybrid particle-in-cell (hPIC) model able to capture the kinetic behavior of the ions. We analyze the kinetic ion energy-angle distributions (IEADs) impacting the RF antenna and its dependence on different plasma and RF sheath parameters. In particular, the IEAD dependence on RF frequency and magnetic field alignment is investigated. Using hPIC, we simulated a case emulating the latest experimental campaign from JET. The simulation showed that under specific plasma and RF parameters, the kinetic motion of ions results in a cusp formation in the IEAD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Test of the Dynamic-Domain and Critical Scattering Hypotheses in Cubic Methylammonium Lead Triiodide

We investigate the hypothesis of dynamic tetragonal domains occurring in cubic CH 3 NH 3 PbI 3 using high-resolution neutron spectroscopy to study a fully deuterated single crystal. The R-point scattering above the 327.5 K cubic-tetragonal phase transition is always resolution limited in energy and therefore inconsistent with dynamic-domain predictions. This behavior is instead consistent with the central peak phenomenon observed in other perovskites. Here, the scattering may originate from small, static, tetragonal-phase domains nucleating about crystal defects, and the temperature dependence demonstrates the transition is first order.

14 SOLAR ENERGY↗
DOE OSTI2026

Toward Energy-Efficient HPC: Insights from Power Profiling a Cloud-Resolving Earth System Model

Power is a fundamental constraint as supercomputing advances to exascale. Efficient operation within strict power budgets requires application-aware power management based on a detailed understanding of application-level power behavior. This work analyzes the Energy Exascale Earth System Model (E3SM) atmosphere component, SCREAM, on Perlmutter (NERSC) and Frontier (OLCF). We characterize power variation across inputs, concurrency levels, and power caps, evaluate the energy impact of code optimizations, and attribute energy within the code using a newly developed GPU energy model. Results show that SCREAM’s peak power remains stable during its core execution phase and decreases gradually as concurrency increases. Power capping experiments reveal a performance–energy "sweet spot". On Perlmutter, limiting GPU power to 50% of thermal design power (TDP) achieves up to 15% energy savings with a 7% performance penalty. On Frontier, a 40% TDP cap yields up to 10% energy savings with less than 10% performance loss. Code optimizations reduce SCREAM energy by shortening run time without increasing power. Modeling reveals a critical insight: data movement accounts for approximately 70% of SCREAM’s GPU energy. This fundamentally shifts the optimization focus from FLOPS to data transfer reduction for this class of applications, offering the most impactful strategy for improving energy efficiency. This work establishes a foundation for practical, application-aware power management at exascale.

Zhao, Zhengji [Lawrence Berkeley National Laborato↗
DOE OSTI2020

Dynamic Response of a Semiactive Suspension System with Hysteretic Nonlinear Energy Sink Based on Random Excitation by means of Computer Simulation

This paper aims to investigate the property and behavior of the hysteretic nonlinear energy sink (HNES) coupled to a half vehicle system which is a nine-degree-of-freedom, nonlinear, and semiactive suspension system in order to improve the ride comfort and increase the stability in shock mitigation by using the computer simulation method. The HNES model is a semiactive suspension device, which comprises the famous Bouc–Wen (B-W) model employed to describe the force produced by both the purely hysteretic spring and linear elastic spring of potentially negative stiffness connected in parallel, for the half vehicle system. Nine nonlinear motion equations of the half vehicle system are derived in terms of the seven displacements and the two dimensionless hysteretic variables, which are integrated numerically by employing the direct time integration method for studying both the variables of vertical displacements, velocities, accelerations, chassis pitch angle, and the ride comfort and driver safety, respectively, based on the bump and random road inputs of the pseudoexcitation method as excitation signal. Simulation results show that, compared with the HNES model and the magnetorheological (MR) model coupled to the half vehicle system, the ride comfort and stability have been evidently improved. A successful validation process has been performed, which indicated that both the ride comfort and driver safety properties of the HNES model coupled to half vehicle significantly improved.

Chen, Hui↗
DOE OSTI2021

Constitutive Model Development for Aging Polymer Encapsulants (ASC P&EM FY2021 L2 Milestone 7836)

This SAND report fulfills the completion requirements for the ASC Physics and Engineering Modeling Level 2 Milestone 7836 during Fiscal Year 2021. The Sandia Simplified potential energy clock (SPEC) non-linear viscoelastic constitutive model was developed to predict a whole host of polymer glass physical behaviors in order to provide a tool to assess the effects of stress on these materials over their lifecycle. Polymer glasses are used extensively in applications such as electronics packaging, where encapsulants and adhesives can be critical to device performance. In this work, the focus is on assessing the performance of the model in predicting material evolution associated with long-term physical aging, an area that the model has not been fully vetted in. These predictions are key to utilizing models to help demonstrate electronics packaging component reliability over decades long service lives, a task that is very costly and time consuming to execute experimentally. The initiating hypothesis for the work was that a model calibration process can be defined that enables confidence in physical aging predictions under ND relevant environments and timescales without sacrificing other predictive capabilities. To test the hypothesis, an extensive suite of calibration and aging data was assembled from a combination of prior work and collaborating projects (Aging and Lifetimes as well as the DoD Joint Munitions Program) for two mission relevant epoxy encapsulants, 828DGEBA/DEA and 828DGEBA/T403. Multiple model calibration processes were developed and evaluated against the entire set of data for each material. A qualitative assessment of each calibration's ability to predict the wide range of aging responses was key to ranking the calibrations against each other. During this evaluation, predictions that were identified as non-physical, i.e., demonstrated something that was qualitatively different than known material behavior, were heavily weighted against the calibration performance. Thus, unphysical predictions for one aspect of aging response could generate a lower overall rating for a calibration process even if that process generated better quantitative predictions for another aspect of aging response. This insurance that all predictions are qualitatively correct is important to the overall aim of utilizing the model to predict residual stress evolution, which will depend on the interplay amongst the different material aging responses. The DSC-focused calibration procedure generated the best all-around aging predictions for both materials, demonstrating material models that can qualitatively predict the whole host of different physical aging responses that have been measured. This step forward in predictive capability comes from an unanticipated source, utilization of calorimetry measurements to specify model parameters. The DSC-focused calibration technique performed better than compression-focused techniques that more heavily weigh measurements more closely related to the structural responses to be predicted. Indeed, the DSC-focused calibration procedure was only possible due to recent incorporation of the enthalpy and heat capacity features into SPEC that was newly verified during this L2 milestone. Fundamentally similar aspects of the two material model calibrations as well as parametric studies to assess sensitives of the aging predictions are discussed within the report. A perspective on the next steps to the overall goal of residual stress evolution predictions under stockpile conditions closes the report.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Substrate Effects When Using Photons to Make Perovskite Solar Cells

To shorten annealing time and minimize substrate heating, flash lamps that deliver short, intense light pulses, commonly called photonic curing, are used to replace thermal annealing using hot plates or ovens. This method is different from equilibrium heating in that the radiant energy is selectively absorbed by the film. The high-intensity light pulses produce a high peak temperature in the film. Because most processes follow Arrhenius behavior, reaching high temperatures allow chemical reactions/phase transformations to occur in a short time, significantly reducing the processing time. Often the results are non-intuitive. We will present fabricating flexible halide perovskite solar cells (PSCs) on indium tin oxide (ITO) coated Willow glass. The effect of ITO transmittance on the photonic curing of nickel nitrate sol-gel precursors into nickel oxide to fabricate hole transport layer and consequently the performance of PSCs. Unexpectedly, ITO samples processed by photonic curing show improved optical and electrical properties.

14 SOLAR ENERGY↗