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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hydrogen Evolution on Electrode‐Supported Pt n Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Abstract We report the size‐dependent activity and stability of supported Pt 1,4,7,8 for electrocatalytic hydrogen evolution reaction, and show that clusters outperform polycrystalline Pt in activity, with size‐dependent stability. To understand the size effects, we use DFT calculations to study the structural fluxionality under varying potentials. We show that the clusters can reshape under H coverage and populate an ensemble of states with diverse stoichiometry, structure, and thus reactivity. Both experiment and theory suggest that electrocatalytic species are hydridic states of the clusters (≈2 H/Pt). An ensemble‐based kinetic model reproduces the experimental activity trend and reveals the role of metastable states. The stability trend is rationalized by chemical bonding analysis. Our joint study demonstrates the potential‐ and adsorbate‐coverage‐dependent fluxionality of subnano clusters of different sizes and offers a systematic modeling strategy to tackle the complexities.

Zhang, Zisheng↗
DOE OSTI2024

Neutrino many-body flavor evolution: The full Hamiltonian

We study neutrino flavor evolution in the quantum many-body approach using the full neutrino-neutrino Hamiltonian, including the usually neglected terms that mediate nonforward scattering processes. Working in the occupation number representation with plane waves as single-particle states, we explore the time evolution of simple initial states with up to N = 10 neutrinos. We discuss the time evolution of the Loschmidt echo, one body flavor and kinetic observables, and the one-body entanglement entropy. For the small systems considered, we observe “thermalization” of both flavor and momentum degrees of freedom on comparable time scales, with results converging towards expectation values computed within a microcanonical ensemble. We also observe that the inclusion of nonforward processes generates a faster flavor evolution compared to the one induced by the truncated (forward) Hamiltonian. Published by the American Physical Society 2024

Cirigliano, Vincenzo (ORCID:000000029056754X)↗
DOE OSTI2020

Identifying the nature of the QCD transition in heavy-ion collisions with deep learning

In this proceeding, we review our recent work using deep convolutional neural network (CNN) to identify the nature of the QCD transition in a hybrid modeling of heavy-ion collisions. Within this hybrid model, a viscous hydrodynamic model is coupled with a hadronic cascade “after-burner”. As a binary classification setup, we employ two different types of equations of state (EoS) of the hot medium in the hydrodynamic evolution. The resulting final-state pion spectra in the transverse momentum and azimuthal angle plane are fed to the neural network as the input data in order to distinguish different EoS. To probe the effects of the fluctuations in the event-by-event spectra, we explore different scenarios for the input data and make a comparison in a systematic way. We observe a clear hierarchy in the predictive power when the network is fed with the event-by-event, cascade-coarse-grained and event-fine-averaged spectra. The carefully-trained neural network can extract high-level features from pion spectra to identify the nature of the QCD transition in a realistic simulation scenario.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

MEUMAPPS (Microstructure Evolution Using Massively Parallel Phase-field Simulations)

The software “MEUMAPPS” is a h high-performance computing code used to simulate microstructure evolution associated with diffusional solid-state transformations in structural alloys. Understanding microstructure evolution during thermo-mechanical processing of structural alloys is the first step towards designing and processing alloys for specific applications by meeting property requirements demanded by the application. In this instance, the code is an important component in predicting processing-structure linkages during additive manufacturing of structural alloys as a function of processing parameters and alloy composition used in an additive manufacturing process. The code provides a detailed three-dimensional distribution of different types of phases / constituents and their morphologies, as well as the compositions of these phases that make up the microstructure. The microstructure is simulated by solving the governing partial differential equations using a Fourier Spectral Method.

Radhakrishnan, Balasubram↗
NASA NTRS2014

Landform Evolution Modeling of Sedimentary Processes on Icy Worlds: the Cases of Hyperion and Helene

Sedimentary activity (erosion, transportation and deposition) is a major landscape-shaping process on many icy worlds of the outer solar system for which an understanding of this process is central to their geologic characterizations. Several recent studies, lead by the authors, have identified the effects of sedimentary activity on icy satellite landforms and recognized the role of mass wasting and volatile loss and redistribution in the evolution of these features. We apply state of the art, physics based, landform evolution modeling to icy satellite sedimentary landforms in order to fully quantitatively characterize how their morphologies change with time, and what their present appearances imply for the initial abundance and distribution of loose material, volatiles, and refractories in original pristine landforms. We will present results of our landform evolution modeling to the development of the landscapes of the Saturnian moons of Hyperion and Helene. Our current conclusions for Hyperion are that its unique appearance can be explained in part by the loss to space of ballistic ejecta during impact events. In order to create the smooth surfaces and the reticulate, honeycomb pattern of narrow divides between old craters, appreciable subsequent modification of crater morphology must occur through mass-wasting processes accompanied by sublimation, probably facilitated by the loss of CO2 as a component of the relief-supporting matrix of the bedrock. This mass wasting effectively destroys small craters, at least in part accounting for the paucity of sub-kilometer craters on Hyperion. Helene’s unusual morphology consists of broad depressions (modified large craters) and a generally smooth surface patterned with streaks and grooves. The streaks appear to be oriented down-gradient, as are the grooves. This pattern suggests intensive mass-wasting as a dominant process. Our initial modeling of this surface suggests a Bingham-like rheological behavior for the loose down-slope moving material. Interestingly, as a Bingham flow, the models indicate that aperiodic "intermittent" behavior to be present, suggesting that periods of quiet steady landform evolution are punctuated short periods of active surface readjustment.

Saturnian moons↗
DOE OSTI2018

Multidimensional photon correlation spectroscopy of cavity polaritons

Significance We propose a spectroscopic technique that can track the time-dependent state of a dressed molecule in an optical cavity (polariton) by measuring coincidence of two emitted photons. The proposed technique offers an independent control of the spectral and temporal resolution; single-photon detection allows for low-intensity measurements, which do not disturb the state of the cavity field, and time-dependent atom/cavity coupling provides a control tool. Tracking the evolution of the polariton states with time-dependent atom/cavity coupling should be of interest in photochemistry and photobiology and could improve fundamental understanding of many physical processes in strongly coupled atom/radiation states. Possible applications include chemical sensors and quantum information processing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Wall modes and the transition to bulk convection in rotating Rayleigh-Bénard convection

We investigate states of rapidly rotating Rayleigh-Bénard convection in a cylindrical cell over a range of Rayleigh numbers 3 × 10 5 ≤ Ra ≤ 5 × 10 9 and Ekman numbers 10 − 6 ≤ Ek ≤ 10 − 4 for Prandtl number Pr = 0.8 and aspect ratios 1 / 5 ≤ Γ ≤ 5 using direct numerical simulations. We characterize, for perfectly insulating sidewall boundary conditions, the first transition to convection via wall mode instability and the nonlinear growth and instability of the resulting wall mode states, including a secondary transition to time dependence. We show how the radial structure of the vertical velocity u z and the temperature T is captured well by the linear eigenfunctions of the wall mode instability where the radial width of u z is δ u z ∼ Ek 1 / 3 r / H whereas δ T ∼ e − k r ( k is the wave number of a laterally infinite wall mode state). The disparity in spatial scales for Ek = 10 − 6 means that the heat transport is dominated by the radial structure of u z since T varies slowly over the radial scale δ u z . We further describe how the transition to a state of bulk convection is influenced by the presence of the wall mode states. We use temporal and spatial scales as measures of the local state of convection and the Nusselt number Nu as representative of global transport. Our results elucidate the evolution of the wall state of rotating convection and confirm that wall modes are strongly linked with the boundary zonal flow being the robust remnant of nonlinear wall mode states. We also show how the heat transport ( Nu ) contributions of wall modes and bulk modes are related and discuss approaches to disentangling their relative contributions. Published by the American Physical Society 2024

58 GEOSCIENCES↗
NASA NTRS1996

A study of dusty nonradiative shock waves

A dynamic theoretical model of grain evolution through steady-state nonradiative shock waves in the Cygnus Loop and Puppis A supernova remnants was constructed. Data from the Rosat position sensitive proportional counter (PSPC) and the Infrared Astronomical Satellite (IRAS) were used. A theoretical model of the grain evolution was developed by using the steady-state nonradiative shocks. Predictions were made concerning the X-ray spectrum emanating from a post-shock plasma were made. The fitting of the model predictions to the spectral shape of the Cygnus Loop X-ray emissions is discussed.

Vancura, O.↗
DOE OSTI2019

Fast magnetic reconnection and the ideal evolution of a magnetic field

Regardless of how small non-ideal effects may be, phenomena associated with changes in magnetic field line connections are frequently observed to occur on an Alfvénic time scale. Since it is mathematically impossible for magnetic field line connections to change when non-ideal effects are identically zero, an ideal evolution must naturally lead to states of unbound sensitivity to non-ideal effects. That such an evolution is natural is demonstrated by the use of Lagrangian coordinates based on the flow velocity of the magnetic field lines. The Lagrangian representation of an evolving magnetic field is highly constrained when neither the magnetic field strength nor the forces exerted by the magnetic field increase exponentially with time. The development of a state of fast reconnection consistent with these constraints (1) requires a three-dimensional evolution, (2) has an exponentially increasing sensitivity to non-ideal effects, and (3) has a parallel current density, which lies in exponentially thinning but exponentially widening ribbons, with a magnitude that is limited to a slow growth. The implication is that exponential growth in sensitivity is the cause of fast magnetic reconnection when non-ideal effects are sufficiently small. The growth of the non-ideal effect of the resistivity multiplied by the parallel current density is far too slow to be competitive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Distinct behavior of localized and delocalized carriers in anatase TiO 2 (001) during reaction with O 2

Two-dimensional (2D) metallic states induced by oxygen vacancies $(V_{O}\text{s})$ at oxide surfaces and interfaces provide opportunities for the development of advanced applications, but the ability to control the behavior of these states is still limited. As such, we used angle resolved photoelectron spectroscopy combined with density-functional theory (DFT) to study the reactivity of $V_O$-induced states at the (001) surface of anatase TiO 2 , where both 2D metallic and deeper lying in-gap states (IGs) are observed. The 2D and IG states exhibit remarkably different evolutions when the surface is exposed to molecular O 2 : while IGs are almost completely quenched, the metallic states are only weakly affected. DFT calculations indeed show that the IGs originate from surface $V_{O}\text{s}$ and remain localized at the surface, where they can promptly react with O 2 . In contrast, the metallic states originate from subsurface vacancies whose migration to the surface for recombination with O 2 is kinetically hindered on anatase TiO 2 (001), thus making them much less sensitive to oxygen dosing.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Charge order–superfluidity transition in a two-dimensional system of hard-core bosons and emerging domain structures

We have used high-performance parallel computations by NVIDIA graphics cards applying the method of nonlinear conjugate gradients and Monte Carlo method to observe directly the developing ground state configuration of a two-dimensional hard-core boson system with decrease in temperature, and its evolution with deviation from a half-filling. This has allowed us to explore unconventional features of a charge order—superfluidity phase transition, specifically, formation of an irregular domain structure, emergence of a filamentary superfluid structure that condenses within of the charge-ordered phase domain antiphase boundaries, and formation and evolution of various topological structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2024

Suppressing Polarization Mode Dispersion with the Quantum Zeno Effect

Polarization mode dispersion can introduce quantum decoherence in polarization encoded information, limiting the range of quantum communications protocols. Therefore, strategies to completely nullify the affect would reduce quantum decoherence and potentially increase the operational range of such technology. We construct a quantum model of polarization mode dispersion alongside a two-level absorbing material. The two-level material serves to destructively measure one of two orthogonal polarization modes, thus projecting the polarization onto the other state. The theoretical results are supported by a numerical simulation in Mathematica Documentation where we and compare the evolution of the polarization state with and without the absorbing material. We find that this strategy is effective in suppressing the effects of polarization mode dispersion, and that this method produces a global phase shift related the waveguide’s birefringent properties.

waveguides↗
DOE OSTI2025

Simulating quantum-classical interfaces via the Lindblad master equation

In hybrid quantum systems, the interface between quantum and classical domains is essential for the generation, control, and measurement of quantum states. Quantum-classical interfaces (QCIs) are ubiquitous in devices such as optical modulators, quantum sensors, and signal processors, where classical signals influence quantum dynamics. In this paper, we employ the Lindblad master equation to simulate the evolution of a quantum system interacting with a classical control system. Our model captures both linear and nonlinear interactions by incorporating first- and second-order susceptibilities, and it quantifies the influence of externally applied control parameters on decoherence and state evolution. As an illustrative example, we analyze an optical modulator and demonstrate how variations in material response and drive conditions affect photon statistics, coherence, and phase-space distributions. In conclusion, the findings offer a path to an all-encompassing model for understanding and optimizing QCIs, with wide-ranging implications for the performance, design, and robustness of next-generation quantum devices.

Quantum engineering↗
DOE OSTI2018

Ab Initio Thermodynamics of Iridium Surface Oxidation and Oxygen Evolution Reaction

Iridium-based materials are considered as state-of-the-art electrocatalysts for oxygen evolution reaction (OER), however, their stability and catalytic activity greatly depend on surface-state changes induced by electrochemical cycling. To better understand the behavior of the low-index Ir surfaces in an electrochemical environment, we perform a systematic thermodynamic analysis by means of the density functional theory (DFT) calculations. On the basis of computed surface energies of the Ir (111), (110) and (100) facets as a function of applied electrode potential and coverage of adsorbed water species we determine stability maps and predict equilibrium shapes of Ir nanoparticles. Our calculations also show that metastable oxide precursors formed at the initial stages of Ir surface oxidation are responsible for enhanced catalytic activity toward OER as compared to metal surfaces covered by oxygen adsorbates and thick-oxide films. Such enhancement occurs not only due to the modified thermodynamic stability of OER intermediates, but also because thin-oxide layers may display the more energetically favorable I2M (interaction of two M–O units) rather than WNA (water nucleophilic attack) OER mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring the Relative Importance of the MJO and ENSO to North Pacific Subseasonal Predictability

Abstract Here we explore the relative contribution of the Madden‐Julian Oscillation (MJO) and El Niño Southern Oscillation (ENSO) to midlatitude subseasonal predictive skill of upper atmospheric circulation over the North Pacific, using an inherently interpretable neural network applied to pre‐industrial control runs of the Community Earth System Model version 2. We find that this interpretable network generally favors the state of ENSO, rather than the MJO, to make correct predictions on a range of subseasonal lead times and predictand averaging windows. Moreover, the predictability of positive circulation anomalies over the North Pacific is comparatively lower than that of their negative counterparts, especially evident when the ENSO state is important. However, when ENSO is in a neutral state, our findings indicate that the MJO provides some predictive information, particularly for positive anomalies. We identify three distinct evolutions of these MJO states, offering fresh insights into opportune forecasting windows for MJO teleconnections.

58 GEOSCIENCES↗
DOE OSTI2025

A Diffuse-Interface Model for Predicting the Evolution of Metallic Negative Electrodes and Interfacial Voids in Solid-State Batteries with Homogeneous and Polycrystalline Solid Electrolyte Separators

Here, this paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries. The utility and validity of this model are demonstrated for the first time on a cell with a sodium (Na) negative electrode and a Na-β″-alumina ceramic solid electrolyte (SE) separator. Three examples are simulated. First, stripping and plating with a perfect electrode/electrolyte interface; second, stripping and plating with a single interfacial void at the electrode/electrolyte interface; third, stripping with multiple interfacial voids. Both homogeneous and polycrystalline SEs with low and high-conductivity grain boundaries (GBs) are considered for all three examples. Heterogeneous GB conductivity marginally impacts the thickness of the Na electrode in cases with a perfect electrode/electrolyte interface. Moreover, it results in local changes to void growth due to the interactions between the void edge and the GBs. The void growth rate is a linear function of the flux of Na atoms at the void edge, which in turn depends on the applied current density. We also show that the void coalescence rate increases with applied current density and can be marginally influenced by GB conductivity.

batteries↗
NASA NTRS1992

Photon number squeezed states in semiconductor lasers

Electromagnetic fields, with the noise on one quadrature component reduced to below the quantum mechanical zero-point fluctuation level and the noise on the other quadrature component enhanced to above it, are currently of great interest in quantum optics because of their potential applications to various precision measurements. Such squeezed states of light are usually produced by imposing nonlinear unitary evolution on coherent (or vacuum) states. On the other hand, squeezed states with reduced photon number noise and enhanced phase noise are generated directly by a constant current-driven semiconductor laser. This is the simplest scheme for the generation of nonclassical light, and so far it has yielded the largest quantum noise reduction. The mutual coupling between a lasing junction and an external electrical circuit provides opportunities for exploring the macroscopic and microscopic quantum effects in open systems.

Yamamoto, Yoshihisa↗
NASA NTRS1996

Preliminary Analysis of AVIRIS Data for Tectonostratigraphic Assessment of Northern Guerrero State, Southern Mexico

The tectonostratigraphic evolution of the southern margin of the North America Plate in Mexico is still in debate. Recent explanations assert Laramide age (Campanian-Eocene) accretion of far-travelled oceanic terranes. In 1989, we began an effort to bring new data to this debate through field mapping, incorporating Landsat Thematic Mapper and digital elevation data, along a 30 km by 250 km, east-west geologic transect of northern Guerrero State. Covering the region from Huetamo, Michoacan, to Papalutla, Guerrero (between latitude 18-19 deg N and longitude 101-99 deg W), our mapping results show that no stratigraphic incompatibilities suggesting terrane accretion exist in the region. In November 1994, AVIRIS data were acquired along the geologic transect in order to refine our stratigraphic assessment. One objective of this hyperspectral survey was to improve mapping of limestone, dolostone and gypsum-bearing facies of the Morelos Formation which record rudist carbonate platform environments during mid-Cretaceous time.

Lang, Harold R.↗