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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dimensionally Reduced Model for Rapid and Accurate Prediction of Gas Saturation, Pressure, and Brine Production in a CO 2 Storage Application: Case Study Using the SACROC Field as Part of SMART Task 5

This technical report presents work conducted by the sub surface analysis team of the Strategic Systems Analysis & Engineering group at NETL for Task 5 of SMART Phase 1. This study involved the development of deep learning models for CO 2 geologic storage that are capable of accurate prediction of spatio-temporal outputs of CO 2 saturation, pressure, and brine production in three dimensional space over a storage operation's injection and post-injection timeframes. The model framework involves ensembling multi-layer encoder networks that provide dimesionality reduction of geologic inputs with fully connected long short-term memory (LSTM) neural networks that generate time-series prediction This approach offers a means to maximize training time efficiency, reduce computational memory burden, and minimize prediction turnaround.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Dynamical vertex approximation for many-electron systems with spontaneously broken SU(2) symmetry

We generalize the formalism of the dynamical vertex approximation (DΓA)—a diagrammatic extension of the dynamical mean-field theory (DMFT)—to treat magnetically ordered phases. To this aim, we start by concisely illustrating the many-electron formalism for performing ladder resummations of Feynman diagrams in systems with broken SU(2) symmetry associated to ferromagnetic (FM) or antiferromagnetic (AF) order. We then analyze the algorithmic simplifications introduced by taking the local approximation of the two-particle irreducible vertex functions in the Bethe-Salpeter equations, which defines the ladder implementation of DΓA for magnetic systems. The relation of this assumption with the DMFT limit of large coordination-number/high dimensions is explicitly discussed. As a last step, we derive the expression for the ladder DΓA self-energy in the FM- and AF-ordered phases of the Hubbard model. The physics emerging in the AF-ordered case is explicitly illustrated by means of approximated calculations based on a static mean-field input for DΓA equations. The results obtained capture fundamental aspects of both metallic and insulating ground states of two-dimensional antiferromagnets, providing a reliable compass for future, more extensive applications of our approach. Furthermore, possible routes to further develop diagrammatic-based treatments of magnetic phases in correlated electron systems are briefly outlined in the Conclusions.

2-dimensional systems↗
DOE OSTI2025

Global Precipitation Experiment—A New World Climate Research Programme Lighthouse Activity

The future state of the global water cycle and the prediction of freshwater availability for humans around the world remain among the challenges of climate research and are relevant to several United Nations Sustainable Development Goals. The Global Precipitation Experiment (GPEX) takes on the challenge of improving the prediction of precipitation quantity, phase, timing, and intensity, characteristics that are products of a complex integrated system. It will achieve this by leveraging existing World Climate Research Programme (WCRP) activities and community capabilities in satellite, surface-based, and airborne observations, modeling, and experimental research and by conducting new and focused activities. It was launched in October 2023 as a WCRP Lighthouse Activity. Here, we present an overview of the GPEX Science Plan that articulates the primary science questions related to precipitation measurements, process understanding, model performance and improvements, and plans for capacity development. The central phase of GPEX is the WCRP Years of Precipitation for 2–3 years with coordinated global field campaigns focusing on different storm types (atmospheric rivers, mesoscale convective systems, monsoons, and tropical cyclones, among others) over different regions and seasons. Activities are planned over the three phases (before, during, and after the Years of Precipitation) spanning a decade. These include gridded data evaluation and development, advanced modeling, enhanced understanding of processes critical to precipitation, multiscale prediction of precipitation events across scales, and capacity development. These activities will be further developed as part of the GPEX Implementation Plan.

Climate change↗
DOE OSTI2020

Vortex phases and glassy dynamics in the highly anisotropic superconductor HgBa 2 CuO 4+δ

We present an extensive study of vortex dynamics in a high-quality single crystal of HgBa 2 CuO 4+ δ , a highly anisotropic superconductor that is a model system for studying the effects of anisotropy. From magnetization M measurements over a wide range of temperatures T and fields H , we construct a detailed vortex phase diagram. We find that the temperature-dependent vortex penetration field H p ( T ), second magnetization peak H smp ( T ), and irreversibility field H irr ( T ) all decay exponentially at low temperatures and exhibit an abrupt change in behavior at high temperatures T / T c >~0.5. By measuring the rates of thermally activated vortex motion (creep) S ( T , H ) = | d ln M ( T , H )/ d ln t |, we reveal glassy behavior involving collective creep of bundles of 2D pancake vortices as well as temperature- and time-tuned crossovers from elastic (collective) dynamics to plastic flow. Based on the creep results, we show that the second magnetization peak coincides with the elastic-to-plastic crossover at low T , yet the mechanism changes at higher temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Reparameterizing a Lipid Force Field Using Small-Angle X-ray Scattering to Improve Predictions of Multicomponent Membranes under Organic Solvent Stress

Understanding and predicting properties of lipid-bilayer membranes are essential to elucidating organismal physiology and pathophysiology. Therefore, substantial efforts have been undertaken to derive accurate molecular-mechanics force fields (FF) to allow simulation of their properties; however, much of these past efforts focused on tuning force fields to accurately reproduce the properties of model single-component membranes and not multicomponent or stressed membranes. Here, we tuned the CHARMM36 FF for a simple 2-component model of a Gram-positive bacterium. This updated force field is parametrized against a single condensed-phase property, the small-angle X-ray scattering (SAXS) intensities of the 2-component lipid system, using a version of ForceBalance implemented previously (named ForceBalance-SAS) with SAXS and small-angle neutron scattering (SANS) intensities as optimization targets. After tuning, we observe improved agreement with the experimental SAXS of the membrane under 1-butanol and tetrahydrofuran solvent stresses, with a factor of 10.0 and 7.5 reduction, respectively, in χ 2 , the measure of the discrepancy between experimental and computed SAXS intensities. Furthermore, this reparametrized force field yielded improved agreement between experimental and simulated membrane thicknesses for the pure lipid systems. However, we note limitations in transferability and diagnose the source of such limitations, particularly the need for SANS in addition to SAXS.

Demerdash, Omar N. A. [Oak Ridge National Laborato↗
DOE OSTI2021

Spin-texture-driven electrical transport in multi-Q antiferromagnets

Abstract Unusual magnetic textures can be stabilized in f -electron materials due to the interplay between competing magnetic interactions, complex Fermi surfaces, and crystalline anisotropy. Here we investigate CeAuSb 2 , an f -electron incommensurate antiferromagnet hosting both single- Q and double- Q spin textures as a function of magnetic fields ( H ) applied along the c axis. Experimentally, we map out the field-temperature phase diagram via electrical resistivity and thermal expansion measurements. Supported by calculations of a Kondo lattice model, we attribute the puzzling magnetoresistance enhancement in the double- Q phase to the localization of the electronic wave functions caused by the incommensurate magnetic texture.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electromagnetic turbulence simulation of tokamak edge plasma dynamics and divertor heat load during thermal quench

Abstract The edge plasma turbulence and transport dynamics, as well as the divertor power loads during the thermal-quench phase of tokamak disruptions, are numerically investigated with BOUT++’s flux-driven six-field electromagnetic turbulence model. Here, transient yet intense particle and energy sources are applied at the pedestal top to mimic the plasma power drive at the edge induced by a core thermal collapse, which flattens the core temperature profile. Interesting features, such as surging of divertor heat load (up to 50 times) and broadening of heat-flux width (up to four times) on the outer-divertor target plate, are observed in the simulation, in qualitative agreement with experimental observations. The dramatic changes in divertor heat load and width are due to the enhanced plasma turbulence activities inside the separatrix. Two cross-field transport mechanisms, namely, the E × B turbulent convection and the stochastic parallel advection/conduction, are identified to play important roles in this process. First, an elevated edge pressure gradient drives instabilities and subsequent turbulence in the entire pedestal region. The enhanced turbulence not only transports particles and energy radially across the separatrix via the E × B convection, which causes the initial divertor heat-load burst, but it also induces amplified magnetic fluctuation B ˜ . Once themagnetic fluctuation is large enough to break the magnetic flux surface, magnetic flutter effect provides an additional radial transport channel. In the late stage of our simulation, | B ˜ r / B 0 | reaches to 10 −4 level that completely breaks magnetic flux surfaces such that stochastic field lines are directly connecting pedestal top plasma to the divertor target plates or first wall, further contributing to the divertor heat-flux width broadening.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

SULI Intern Final Report: Computationally Investigating Hydrogen Thermo-Diffusion in Yttrium Hydride Using Multiscale Methods

The renaissance of nuclear energy has arrived, heralding an age of abundant inexpensive clean energy, and renewed space exploration. In nuclear-powered spacecraft and microreactors, safety and size are of utmost importance. Yttrium Hydride (YHx) is being researched for its utility as a neutron moderator in nuclear reactors; the hydrogen in YHx slows down neutrons, enabling a continuous nuclear reaction in the reactor. This has the benefit of allowing reactors to be more safe, compact, and efficient. The goal of this effort is to computationally predict the coefficient of temperature-dependent hydrogen diffusion within YHx, the Soret coefficient. This parameter is essential for determining the safe operating modes of YHx moderators. Zirconium Hydride (ZrHx) is used in the Training, Research, Isotopes, General Atomics (TRIGA) reactor, is the reference material for these calculations. In this work, nanoscale atomic modeling in the Vienna Ab initio Simulation Package (VASP) is combined with the mesoscale finite element phase-field module in the Multiphysics Object-Oriented Simulation Environment (MOOSE); this culminates in a new multiscale computational method to simulate Soret diffusion of hydrogen in YHx. This data is useful for predicting experimental outcomes. This workflow involves convergence testing followed by static, Nudged Elastic Band (NEB), Quasi-Harmonic Approximation (QHA), and Molecular Dynamics (MD) calculations - linked with phase field simulation. NEB simulates hydrogen migration, while QHA and MD predict temperature-dependent properties. The static calculations align with literature, and preliminary NEB and QHA calculations yield accurate results. Once the atomic calculations are complete, we will incorporate Electron Backscatter Diffraction (EBSD) images and VASP-generated parameters into the phase field module to simulate intra- and intergranular transport of hydrogen in ZrHx and YHx. Future research will extend our approach to fuel-moderator materials systems such as Uranium-Yttrium Hydride (U-YHx). This work contributes to the development of advanced nuclear energy solutions for space travel.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Nano-compositional imaging of the lanthanum silicide system at THz wavelengths

Terahertz scattering-type scanning near-field optical microscopy (THz-sSNOM) provides a noninvasive way to probe the low frequency conductivity of materials and to characterize material compositions at the nanoscale. However, the potential capability of atomic compositional analysis with THz nanoscopy remains largely unexplored. Here, we perform THz near-field imaging and spectroscopy on a model rare-earth alloy of lanthanum silicide (La–Si) which is known to exhibit diverse compositional and structural phases. We identify subwavelength spatial variations in conductivity that is manifested as alloy microstructures down to much less than 1 μ m in size and is remarkably distinct from the surface topography of the material. Signal contrasts from the near-field scattering responses enable mapping the local silicon/lanthanum content differences. These observations demonstrate that THz-sSNOM offers a new avenue to investigate the compositional heterogeneity of material phases and their related nanoscale electrical as well as optical properties.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Nature of the nonequilibrium phase transition in the non-Markovian driven Dicke model

The Dicke model famously exhibits a phase transition to a superradiant phase with a macroscopic population of photons and is realized in multiple settings in open quantum systems. In this paper, we study a variant of the Dicke model where the cavity mode is lossy due to the coupling to a Markovian environment while the atomic mode is coupled to a colored bath. We analytically investigate this model by inspecting its low-frequency behavior via the Schwinger-Keldysh field theory and carefully examine the nature of the corresponding superradiant phase transition. Integrating out the fast modes, we can identify a simple effective theory allowing us to derive analytical expressions for various critical exponents including the dynamical exponent. We find excellent agreement with previous numerical results when the non-Markovian bath is at zero temperature; however, contrary to these studies, our low-frequency approach reveals that the same exponents govern the critical behavior when the colored bath is at finite temperature unless the chemical potential is zero. Furthermore, we show that the superradiant phase transition is classical in nature, while it is genuinely nonequilibrium. In this work, we derive a fractional Langevin equation and conjecture the associated fractional Fokker-Planck equation that captures the system's long-time memory as well as its nonequilibrium behavior. Finally, we consider finite-size effects at the phase transition and identify the finite-size scaling exponents, unlocking a rich behavior in both statics and dynamics of the photonic and atomic observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Shear and bulk viscosity for a pure glue theory using an effective matrix model

At nonzero temperatures, the deconfining phase transition can be analyzed using an effective matrix model to characterize the change in holonomy. The model includes gluons and two-dimensional ghost fields in the adjoint representation, or “teens.” As ghosts, the teen fields are responsible for the decrease of the pressure as 𝑇 →𝑇 𝑑 , with 𝑇 𝑑 the transition temperature for deconfinement. Using the solution of this matrix model for a large number of colors, the parameters of the teen fields are adjusted so that the expectation value of the Polyakov loop is close to the values from the lattice. The shear, 𝜂, and bulk, 𝜁, viscosities are computed at nonzero holonomy to leading logarithmic order in weak coupling. In the pure glue theory, the value of the Polyakov loop is relatively large in the deconfined phase, ≈1/2 at 𝑇 𝑑 . Consequently, if 𝑠 is the entropy density, while 𝜂/𝑠 decreases as 𝑇 →𝑇 𝑑 , it is still well above the conformal bound. In contrast, 𝜁/𝑠 is largest at 𝑇 𝑑 , comparable to 𝜂/𝑠, then falls off rapidly with increasing temperature and is negligible by ∼2⁢𝑇 𝑑 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Large-scale experimental validation of thermochemical water-splitting oxides discovered by defect graph neural networks

Thermochemical water-splitting (TCH) based on 2-step thermal redox cycles in metal oxides is a promising approach to generating H 2 , but state-of-the-art (SOTA) CeO 2 has several practical limitations, which has motivated continued materials discovery efforts in this field. Here, in this study, we improve upon a SOTA defect graph neural network (dGNN) surrogate model's oxygen vacancy predictions and combine them with materials project phase diagrams to down-select and discover structurally diverse, experimentally known metal oxides whose TCH performance was previously unknown. Amongst twelve candidates selected based on our high-throughput screening and down-selection criteria, we achieved ∼80% accuracy in identifying materials with stable redox cycling and hydrogen production in stagnation flow reactor water-splitting experiments. Closer to 100% accuracy can be achieved if higher-accuracy, hybrid DFT-predicted vacancy formation energies were computed and used in lieu of the most uncertain dGNN-based screening predictions, as they correct false positives to true negatives. Notably, two discovered candidates, Sr 3 PrMn 2 O 8 and Ba 2 Fe 2 O 5 , display hydrogen yields greater than CeO 2 under specific redox conditions. In conclusion, these results demonstrate our ability to computationally predict and experimentally validate promising candidate TCH materials that have the potential to compete with CeO 2 .

08 HYDROGEN↗
DOE OSTI2026

Post-fire soil respiration in late growing season (2023 and 2024), Kougarok Fire Complex, Seward Peninsula, Alaska

Field soil respiration data collected in 2023 and 2024 from burned and unburned tussock tundra sites in the Kougarok Fire Complex, near Nome, on the Seward Peninsula of Alaska. Specifically, we measured soil properties and late-growing season CO2 fluxes in patches of unique plant functional types (forbs, shrubs, and graminoids) across two years in tundra recovering from repeated wildfires over the decade. The goal was to identify the main drivers of soil respiration in Arctic tundra underlain by discontinuous permafrost that is recovering from two recent, repeated wildfires that differed in fire age and number of times burned, thereby resulting in different levels of vegetation and subsurface property changes (i.e., successional trajectories). There are five files in *.csv format with one data file and four data description files including data, dictionary, methods, terminology, and file-level metadata. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), is a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic Phase 3 project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

Santos, Fernanda [ORNL] (ORCID:0000000191555623)↗
DOE OSTI2020

Dark C P violation and gauged lepton or baryon number for electroweak baryogenesis

We explore the generation of the baryon asymmetry in an extension of the standard model where the lepton number is promoted to a U(1)ℓ gauge symmetry with an associated Z' gauge boson. This is based on a novel electroweak baryogenesis mechanism first proposed by us in Ref. Extra fermionic degrees of freedom, including a fermionic dark matter χ, are introduced in the dark sector for anomaly cancellation. The lepton number is spontaneously broken at high scale and the effective theory, containing the standard model, the Z', the fermionic dark matter, and an additional complex scalar field S, violates CP in the dark sector. The complex scalar field couples to the Higgs portal and is essential in enabling a strong first order phase transition. Dark CP violation is diffused in front of the bubble walls and creates a chiral asymmetry for χ, which in turn creates a chemical potential for the standard model leptons. Weak sphalerons are then in charge of transforming the net lepton charge asymmetry into net baryon number. We explore the model phenomenology related to the leptophilic Z', the dark matter candidate, the Higgs boson, and the additional scalar, as well as implications for electric dipole moments. We also discuss the case when baryon number U(1)B is promoted to a gauge symmetry, and discuss electroweak baryogenesis and its corresponding phenomenology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Effect of Heave Plate Hydrodynamic Force Parameterization on a Two-Body Wave Energy Converter

Heave plates are one approach to generating the reaction force necessary to harvest energy from ocean waves. In a Morison equation description of the hydrodynamic force, the components of drag and added mass depend primarily on the heave plate oscillation. These terms may be parameterized in three ways: (1) as a single coefficient invariant across sea state, most accurate at the reference sea state, (2) coefficients dependent on the oscillation amplitude, but invariant in phase, that are most accurate for relatively small amplitude motions, and (3) coefficients dependent on both oscillation amplitude and phase, which are accurate for all oscillation amplitudes. We validate a MATLAB model for a two-body point absorber wave energy converter against field data and a dynamical model constructed in ProteusDS. We then use the MATLAB model to evaluate the effect of these parameterizations on estimates of heave plate motion, tension between the float and heave plate, and wave energy converter electrical power output. We find that power predictions using amplitude-dependent coefficients differ by up to 30% from models using invariant coefficients for regular waves ranging in height from 0.5 to 1.9 m. Amplitude- and phase-dependent coefficients, however, yield less than a 5% change when compared with coefficients dependent on amplitude only. This suggests that amplitude-dependent coefficients can be important for accurate wave energy converter modeling, but the added complexity of phase-dependent coefficients yields little further benefit. We show similar, though less pronounced, trends in maximum tether tension, but note that heave plate motion has only a weak dependence on coefficient fidelity. Finally, we emphasize the importance of using experimentally derived added mass over that calculated from boundary element methods, which can lead to substantial under-prediction of power output and peak tether tension.

dynamical model↗
DOE OSTI2022

Transient behavior of drift and ionization in atmospheric pressure nitrogen discharge

The fluid models are frequently used to describe a non-thermal plasma such as a streamer discharge. The required electron transport data and rate coefficients for the fluid model are parametrized using the local field approximation (LFA) in first order models and the local-mean-energy approximation (LMEA) in second order models. We performed Monte Carlo simulations in Nitrogen gas with step changes in the E/N (reduced electric field) to study the behavior of the transport properties in the transient phase. During the transient phase of the simulation, we extract the instantaneous electron mean energy, which is different from the steady state mean electron energy, and the corresponding transport parameters and rate coefficients. Our results indicate that the mean electron energy is not a suitable parameter for mobility/drift of electrons due to big difference in momentum relaxation and energy relaxation. Furthermore, the high energy threshold rates such as ionization show a strong correlation to mean electron energy. In second order models where the energy-balance equation is solved, we suggest that it would rather be appropriate to use the local electric field to find electron drift velocity in gases such as Nitrogen and the local mean electron energy to determine the ionization and excitation rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗