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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The role of annealing and grain boundary controls on the mechanical properties of limestones and marbles

Chemical and mechanical processes are coupled in many geological and geochemical environments. Reactive processes anneal defects and restructure grain boundaries, modifying their elastic properties, levels of internal friction, wave propagation rates and fracture behaviors. The nature of these changes is, however, contingent on the initial state of the rock. Here, in this study, impulse excitation was used to measure changes in mechanical properties as a function of dry and steam heating time at 300 °C for three carbonate rocks: Carrara marble, Carthage marble (Burlington Limestone), and Texas Cream limestone (Edwards limestone), with initial porosities of about 1 %, 3 %, and 27 %, respectively. Frequency-dependent phenomena along with mineral recrystallization were observed. This was coupled with small-angle X-ray and neutron scattering analysis to determine the relationship between changes in bulk mechanical and microstructural properties. An observed decrease in both the Young's and shear moduli in the experimental limestones as a function of heating time reflects and quantifies a reduction in the stiffness of the rock due to annealing. The internal friction of the samples first increases then decreases with reaction time, reflecting defect annealing, but this was balanced against grain boundary dissolution apparently driven by condensation of steam in the confined grain-boundary environment. This suggests an increase in the boiling point under confinement leading to dissolution, increased porosity and widening of the grain boundaries. In addition, comparison of small-angle X-ray and neutron scattering results suggests that it is inappropriate to assume that pores are empty for quantitative analysis of typical small-angle scattering samples.

58 GEOSCIENCES↗
DOE OSTI2025

Sensitivity of transverse momentum correlations to early-stage and thermal fluctuations

Transverse momentum correlations were recently measured by the ALICE collaboration at the LHC [Acharya et al (2020 Phys. Lett. B 804 135375)]. A long-range structure in terms of relative pseudorapidity of particle pairs is observed. This may imply some signal of the initial state owing to the sheer spread of the correlation. However, the fluctuations inside a thermally equilibrated medium have to be taken into account, serving as motivation for this paper. Using lattice Quantum Chromodynamics constraints, we predicted the development and spread of balancing correlations caused by energy-momentum conservation. At the same time, we propagated the Gaussian-shaped initial correlation using hydrodynamics to estimate its effects. Our findings suggest that the resulting correlation, known as ‘the ridge,’ is sensitive both to flucutations seeded in the pre-equilibrium stage and to those seeded in the equilibrated medium. This can provide important insight into the early stages of the collision.

ALICE↗
DOE OSTI2024

Characterizing non-Markovian and coherent errors in quantum simulation

Quantum simulation of many-body systems, particularly using ultracold atoms and trapped ions, presents a unique form of quantum control—it is a direct implementation of a multi-qubit gate generated by the Hamiltonian. As a consequence, it also faces a unique challenge in terms of benchmarking, because the well-established gate benchmarking techniques are unsuitable for this form of quantum control. Here we show that the symmetries of the target many-body Hamiltonian can be used not only to benchmark but to characterize experimental errors in the quantum simulation. We use our results to develop protocols to characterize these errors, which can be implemented using state-of-the-art technology. We consider two forms of errors: (i) unitary errors arising out of systematic errors in the applied Hamiltonian and (ii) canonical non-Markovian errors arising out of random shot-to-shot fluctuations in the applied Hamiltonian. We show that the dynamics of the expectation value of the target Hamiltonian itself, which is ideally constant in time, can be used to characterize these errors. In the presence of errors, the expectation value of the target Hamiltonian shows a characteristic thermalization dynamics, when it satisfies the operator thermalization hypothesis (OTH). That is, an oscillation in the short time followed by relaxation to a steady-state value in the long time limit. We show that while the steady-state value can be used to characterize the coherent errors, the amplitude of the oscillations can be used to estimate the non-Markovian errors. We prove a sandwich theorem to establish a linear relation between the amplitude of the oscillations and the magnitude of the non-Markovian errors. Moreover, by varying the initial state, we show that the steady state values can be used to completely construct the generator of the coherent errors. Using these results, we develop two experimental protocols to characterize the unitary errors based on these results, one of which requires single-qubit addressing and the other one doesn't. We also develop a protocol to characterize non-Markovian errors. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Does photoinduced structural change by β-rhombohedral boron occur at room temperature?

β-rhombohedral boron (β-B) is an intriguing solid among the elements. The crystal structure of β-B is widely accepted as a complex structure based on the B 12 clusters, and with a lot of intrinsic structural defects. In the last decade, β-B was proved to be the only elemental semiconductor that exhibits the self-compensation property accompanied by changing structural defects during atom doping. Moreover, it is reported that various physical properties of β-B change discontinuously around 550 K, which may originate from defect diffusion [S. Hoffmann and H. Werheit, Solid State Sciences 14, 1572 (2012)]. We previously reported that a volume expansion of about 1.5% takes place above this temperature (between 650 K and 850 K). On the other hand, this expanded structure is stable in dark conditions for more than 4.5 months. Finally, light irradiation at room temperature reverses the volume back to the initial state, and a possible scenario will be discussed in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Spin-Dependent Stereochemistry: A Nonadiabatic Quantum Dynamics Case Study of S + H 2 → SH + H Reaction

We study the spin-dependent stereodynamics of the S + H 2 → SH + H reaction by using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3 A" states and singlet 1 A' states. We find that the interplay between the electronic spin direction and the molecular geometry has a measurable influence on the singlet–triplet intersystem crossing reaction probabilities. Our results show that for some incident scattering angles in the body-fixed frame, the relative difference in intersystem crossing reaction probabilities (as determined between spin up and spin down initial states) can be as large as 15%. Furthermore, our findings are an ab initio demonstration of spin-dependent nonadiabatic dynamics, which we hope will shine light as far as understanding the chiral-induced spin selectivity effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Efficient core-excited state orbital perspective on calculating x-ray absorption transitions in determinant framework

X-ray absorption spectroscopy (XAS) is an explicit probe of the unoccupied electronic structure of materials and an invaluable tool for fingerprinting various electronic properties and phenomena. Computational methods capable of simulating and analyzing such spectra are therefore in high demand for complementing experimental results and for extracting valuable insights therefrom. In particular, a recently proposed first-principles approach titled many-body XAS (MBXAS), which approximates the final (initial) state as a Slater determinant constructed from Kohn-Sham (KS) orbitals optimized in the absence (presence) of the relevant core electron has shown promising prospects in evaluating the transition amplitudes. In this article, we show that the MBXAS approach can be rederived using a transition operator expressed entirely in the basis of core-excited state KS orbitals and that this reformulation offers substantial practical and conceptual advantages. In addition to circumventing previous issues of convergence with respect to the number of unoccupied ground-state orbitals, the aforementioned representation reduces the computational expense by rendering the calculation of such orbitals unnecessary altogether. Furthermore, the reformulated approach also provides a direct pathway for comparing the many-body approximation with the so-called single-particle treatment and indicates the relative importance in observed XAS intensity of the relaxation of the valence occupied subspace induced by the core excitation. Finally, using the core-excited state basis, we define auxiliary orbitals for x-ray absorption and demonstrate their utility in explaining the spectral intensity by contrasting them with single-particle approximations to the excited state.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Attosecond time delays in the body frame for photodetachment from molecular anions

Attosecond time delays in molecular photoionization at low energies are dominated by the contribution of the Coulomb phase, which diverges as the energy of the photoelectron decreases towards zero. With calculations on core-electron ejection from CN – and C 2 – we demonstrate that in photodetachment of molecular anions the absence of the long-range Coulomb interaction in the final state can reveal the delays of narrow low-energy shape resonances that do not generally occur in photoionization. Delays of several femtoseconds can be associated with such resonances. Finally, the angular dependence of photodetachment time delays in the body frame is highly sensitive to short-range anisotropies in the electron-molecule interaction as well as to the initial state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Cavity-QED Quantum Simulator of Dynamical Phases of a Bardeen-Cooper-Schrieffer Superconductor

Herein we propose to simulate dynamical phases of a BCS superconductor using an ensemble of cold atoms trapped in an optical cavity. Effective Cooper pairs are encoded via the internal states of the atoms, and attractive interactions are realized via the exchange of virtual photons between atoms coupled to a common cavity mode. Control of the interaction strength combined with a tunable dispersion relation of the effective Cooper pairs allows exploration of the full dynamical phase diagram of the BCS model as a function of system parameters and the prepared initial state. Our proposal paves the way for the study of the nonequilibrium features of quantum magnetism and superconductivity by harnessing atom-light interactions in cold atomic gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

The GFDL‐CM4X Climate Model Hierarchy, Part I: Model Description and Thermal Properties

We present the GFDL‐CM4X (Geophysical Fluid Dynamics Laboratory Climate Model version 4X) coupled climate model hierarchy. The primary application for CM4X is to investigate ocean and sea ice physics as part of a realistic coupled Earth climate model. CM4X utilizes an updated MOM6 (Modular Ocean Model version 6) ocean physics package relative to CM4.0, and there are two members of the hierarchy: one that uses a horizontal grid spacing of 0.25° (referred to as CM4X‐p25) and the other that uses a grid 0.125° (CM4X‐p125). CM4X also refines its atmospheric grid from the nominally 100 km (cubed sphere C96) of CM4.0–50 km (C192). Finally, CM4X simplifies the land model to allow for a more focused study of the role of ocean changes to global mean climate. CM4X‐p125 reaches a global ocean area mean heat flux imbalance of -0.02 W m -2 within $\mathcal{O}$ (150) years in a pre‐industrial simulation, and retains that thermally equilibrated state over the subsequent centuries. This 1850 thermal equilibrium is characterized by roughly 400 ZJ less ocean heat than present‐day, which corresponds to estimates for anthropogenic ocean heat uptake between 1870 and present‐day. CM4X‐p25 approaches its thermal equilibrium only after more than 1000 years, at which time its ocean has roughly 1100 ZJ more heat than its early 21st century ocean initial state. Furthermore, the root‐mean‐square sea surface temperature bias for historical simulations is roughly 20% smaller in CM4X‐p125 relative to CM4X‐p25 (and CM4.0). We offer the mesoscale dominance hypothesis for why CM4X‐p125 shows such favorable thermal equilibration properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

An Autonomous Critical Data Extrapolator for the AGN-201m

Nuclear nonproliferation serves as a key goal, being undertaken by the International Atomic Energy Agency (IAEA). To recognize proliferation there are two pathways that states, who intend to use nuclear material for malicious purposes can take, diversion can misuse. Diversion is when fissile nuclear material is declared to the IAEA for non-weapon purposes, but then covertly removed. If the source of nuclear material, that is not declared and not fissionable, is placed inside the reactor core to create fissile material used to create weapons then the state is using the second pathway of proliferation, misuse. With the emerging development in areas of simulation and machine learning the creation of virtual models of reactor systems, digital twins, serve as a potential method to identify proliferation through detecting anomalous behavior in the reactor. A digital twin for a physical nuclear reactor has never been developed, as digital twins serve as an emerging technology. To investigate the process for development and use of a digital twin for a nuclear reactor Idaho State University’s AGN-201m serves as the nuclear reactor used for development of this digital twin. A data acquisition system has been installed to the reactor system allowing for the transfer of collected data from a reactor operation to Idaho National Laboratory’s Deeplynx data warehouse. When utilizing data to train reactor physics and machine learning models, a significant challenge encountered is the initial state of the data. Nuclear proliferation will have the capacity to be detected when the reactor immediately starts up, nor will it occur after the reactor shuts down. Generally, it will be detected when the reactor is operating at some desired power over a sufficient period for that specific reactor design. For the AGN-201m this will be when the reactor is critical (generally 1 mW or above) for a timespan that is within or less than the range of a regular business day. Datasets sent to Deeplynx have had to be manually cut to when the reactor is critical based on plots of power levels. This method is inefficient and laborious, especially when using multiple datasets at once to train a model. To provide a more streamlined approach an automated critical data extrapolator is developed, with capabilities of recognizing when the reactor operation first reaches criticality, and when the reactor undergoes a SCRAM and is shutdown.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Digital quantum simulation of Floquet symmetry-protected topological phases

Quantum many-body systems away from equilibrium host a rich variety of exotic phenomena that are forbidden by equilibrium thermodynamics. A prominent example is that of discrete time crystals, in which time-translational symmetry is spontaneously broken in periodically driven systems. Pioneering experiments have observed signatures of time crystalline phases with trapped ions, solid-state spin systems, ultracold atoms and superconducting qubits. Here we report the observation of a distinct type of non-equilibrium state of matter, Floquet symmetry-protected topological phases, which are implemented through digital quantum simulation with an array of programmable superconducting qubits. We observe robust long-lived temporal correlations and subharmonic temporal response for the edge spins over up to 40 driving cycles using a circuit of depth exceeding 240 and acting on 26 qubits. We demonstrate that the subharmonic response is independent of the initial state, and experimentally map out a phase boundary between the Floquet symmetry-protected topological and thermal phases. Our results establish a versatile digital simulation approach to exploring exotic non-equilibrium phases of matter with current noisy intermediate-scale quantum processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Implementation of INCL Nuclear Model in GENIE Generator

The Li ge Intranuclear Cascade (INCL) model is a nuclear-physics model that simulates hadron (baryon, anti-baryon and meson) reactions on nuclei, for incident energies ranging from a few tens of MeV to 10-20 GeV. The INCL model has been well validated by hadron scattering data. In my work, I implement an interface in GENIE to use the INCL nuclear model in the simulations of both the initial state of the target nucleus and the Final State Interaction in neutrino-nucleus interaction. It has a consistent treatment of nuclear models in both neutrino interaction and hadron rescattering. A full event record including neutrino vertex and each vertex of hadron rescattering has been accomplished. Several processes, e.g. cluster production, Delta transportation and de-excitation will also be included as benefits of the implementation of the INCL model in GENIE. I will show some initial simulation results showcasing the new GENIE features and discuss plans for making them available for use in experimental analyses.

Liu, Liang [Fermilab]↗
DOE OSTI2025

Implementation of INCL nuclear model in GENIE Generator

The Liège Intranuclear Cascade (INCL) model is a nuclear-physics model that simulates hadron (baryon, anti-baryon and meson) reactions on nuclei, for incident energies ranging from a few tens of MeV to 10-20 GeV. The INCL model has been well validated by hadron scattering data. In my work, I implement an interface in GENIE to use the INCL nuclear model in the simulations of both the initial state of the target nucleus and the Final State Interaction in neutrino-nucleus interaction. It has a consistent treatment of nuclear models in both neutrino interaction and hadron rescattering. A full event record including neutrino vertex and each vertex of hadron rescattering has been accomplished. Several processes, e.g. cluster production, Delta transportation and de-excitation will also be included as benefits of the implementation of the INCL model in GENIE. I will show some initial simulation results showcasing the new GENIE features and discuss plans for making them available for use in experimental analyses.

Liu, Liang [Fermilab] (ORCID:000000026753925X)↗
DOE OSTI2026

Collins asymmetries for pion-in-jet production in polarized ℓp collisions at the EIC

We study Collins azimuthal asymmetries for pion-in-jet production in polarized lepton-proton collisions, extending previous analyses of polarized pp scattering to a complementary and theoretically simpler process. We keep adopting a simplified transverse momentum dependent (TMD) approach, with a collinear configuration for the initial state, and employ the transversity and Collins fragmentation functions as extracted from semi-inclusive deep inelastic scattering and $e^{+}e^{-}$ annihilation processes. We then compute azimuthal asymmetries for the Electron-Ion Collider (EIC) kinematics, both within a leading order (LO) approach and by including quasireal photon exchange in the Weizsäcker-Williams approximation. Although this contribution is relevant in the whole kinematical range explored, it does not spoil the dominance of quark-initiated channels, leaving only a marginal role to their gluon counterparts. In this respect, Collins asymmetries in lepton-proton processes allow for a much clearer access to the transversity distribution, including its sea-quark component. As we will argue, a comparison with future EIC data could represent a further step in testing the hypothesis of the universality of the Collins function as well as of the TMD factorization for this class of processes.

Azimuthal asymmetries↗
DOE OSTI2023

Observation and Modeling of the Thermal Runaway of High-Capacity Pouch Cells Due to an Internal Short Induced by an Indenter

Owing to the complexity of coupling mechanical and electrical solvers for finite element analysis (FEA) of mechanical abuse of a battery, the simulation should be performed by incorporating a local short circuit model activated based on the status of battery elements. However, the approach should also consider various other conditions of the battery simulated, such as the initial state of charge (SOC), for precise simulations of the internal short. This study proposes an approach developed with a mechanical model and single-particle battery model, along with a reaction kinetics model for thermal abuse using LS-DYNA. Several key parameters were selected, such as the activation criteria, kinetic abuse and element integration points during the internal short circuit induced by the indenter. The impact of these key parameters in the FEA on thermal runaway response for various initial SOCs from 25 to 100 % were analyzed. The FEA results obtained were compared against experimental results with various parameters such as activation criterion of internal short, kinetic abuse based on accelerating rate calorimetry (ARC) data. Finally, the root causes of the discrepancy between the FEA and experimental results are discussed regarding integration point what solver can make difference during calculation.

ENERGY STORAGE↗
DOE OSTI2024

Final state interactions for high energy scattering off atomic electrons

We consider the scattering of high energy leptons off bound atomic electrons focusing primarily on final state interactions between the outgoing energetic electron, and the heavy residual charged “debris” in the final state. These effects are inherently absent from calculations for a free electron at rest. Coulomb exchanges are enhanced by the large number of electrons in the atomic debris, and are unsuppressed by nonrelativistic velocities in the debris. We find that these exchanges can be resummed using operator methods, and cancel at the level of the cross section until at least 𝑂⁡(𝛼 3 ). Furthermore, we argue that both final and initial state Coulomb exchanges (enhanced by the number of electrons in the atom) do not affect the cross section until at least 𝑂⁡(𝛼 3 ). Transverse photon couplings to nonrelativistic electrons are proportional to their small velocities, and rotational invariance suppresses their contribution to 𝑂⁡(𝛼 3 ). Our results are relevant for precision experiments involving neutrinos, electrons, positrons, and muons scattering off of atomic electrons in a fixed target.

Atoms↗
DOE OSTI2024

Evaluation of SPARC divertor conditions in H-mode operation using SOLPS-ITER

The predicted divertor conditions for the SPARC tokamak are calculated using SOLPS-ITER for a range of scrape-off-layer (SOL) heat flux widths λ q , input powers, and particle fueling locations. Under H-mode scenario conditions with an upstream separatrix density of 1 x 10 20 m -3 , the most conservative range of λ q extrapolations ( 0.15 mm) results in extremely high unmitigated particle and energy fluxes to the divertor, both under full field (12.2 T) and power (P SOL = 29 MW) conditions, and 2/3 field with P SOL = 10 MW. Increasing the cross-field SOL diffusivities by 2–10× reduces the magnitude of the mitigation challenge, however strategies such as impurity seeding or strike-point-sweeping will likely still be required. A combination of steady-state and time-dependent SOLPS-ITER simulations are used to map out phase space diagrams of upstream and divertor conditions. The simulations include parallel currents but neglect cross-field drifts. At low upstream density the inner and outer divertor conditions are highly asymmetric, with a large temperature difference and significant heat fluxes driven by parallel currents. The solution has sharp bifurcations with a region of hysteresis, depending on whether the initial state is at a low or high density. This behavior is observed even when the fueling location, cross-field diffusivity, and impurity level is changed, although the density window with asymmetry is reduced with increasing diffusivity. The addition of neon impurity seeding reduces the divertor heat fluxes, but also causes a drop in the upstream electron density with fixed particle throughput. This drop can be counteracted by increased main ion throughput, however too much neon results in a back transition into the asymmetric divertor regimes suggesting a need for control of both main ion and impurity seeding levels to achieve a desired divertor state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A General Decentralized Dynamic State Estimation With Synchronous Generator Magnetic Saturation

We report the saturation of the nonlinear magnetic circuit of synchronous generators is often neglected when performing Kalman filter-based dynamic state estimation (DSE), yielding significant estimation bias. This letter addresses this problem and proposes a generalized DSE framework to handle magnetic saturation. Moreover, this letter derives a state initialization procedure that improves the Kalman filter tracking speed. The framework is flexible in dealing with different saturation functions and generator models. Numerical results on the Texas 2000-bus system verify the effectiveness of the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗