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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Theoretical Kinetics Predictions for Reactions on the NH 2 O Potential Energy Surface

Recent modeling studies of ammonia oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies among the existing literature mechanisms. In this study, high-level theoretical kinetics predictions have been obtained for reactions on the NH 2 O potential energy surface, including the NH 2 + O, HNO + H, and NH + OH reactions. These reactions have previously been highlighted as important reactions in NH 3 oxidation with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations, including large basis sets and high-level corrections to yield high-accuracy (~0.2 kcal/mol 2σ uncertainty) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature- and pressure-dependent kinetics. For radical–radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constants as well as the branching ratios. We find that the NO + H 2 channel contributes 10% of the total NH 2 + O flux at combustion temperatures, although this channel is not included in modern NH 3 oxidation mechanisms. Modeling is used to illustrate the ramifications of these rate predictions on the kinetics of NH 3 oxidation and NO x formation. Finally, the present results for NH 2 + O are important for predicting the chain branching and formation of NO in the oxidation of NH 3 and thermal DeNO x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Excited State Specific Multi-Slater Jastrow Wave Functions

We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods and selective configuration interaction, to create multi-Slater Jastrow wave function approximations that are optimized for individual excited states. In addition to the Jastrow variables and linear expansion coefficients, this optimization includes state-specific orbital relaxations in order to avoid the compromises necessary in state-averaged approaches. Here, we demonstrate that, when combined with variance matching to help balance the quality of the approximation across different states, this approach delivers accurate excitation energies even when very modest multi-Slater expansions are used. Intriguingly, this accuracy is maintained even when we study a difficult chlorine-anion-to-π* charge transfer in which traditional state-averaged multireference methods must contend with different states that require drastically different orbital relaxations.

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

Comment on “Five Decades of Observed Daily Precipitation Reveal Longer and More Variable Drought Events Across Much of the Western United States”

Abstract Changes in precipitation patterns with climate change could have important impacts on human and natural systems. Zhang et al. (2021, https://doi.org/10.1029/2020gl092293 ) report trends in daily precipitation patterns over the last five decades in the western United States, focusing on meteorological drought. They report that dry intervals (calculated at the annual or seasonal level) have increased across much of the southwestern U.S., with statistical assessment suggesting the results are statistically robust. However, Zhang et al. (2021, https://doi.org/10.1029/2020gl092293 ) preprocess their annual (or seasonal) averages to compute 5‐year moving window averages before using established statistical techniques for trend analysis that assume independence about some fixed trend. Here we show that the moving window preprocessing violates that independence assumption and inflates the statistical significance of their trend estimates. This raises questions about the robustness of their results. We conclude by discussing the difficulty of adjusting for spatial structure when assessing time trends in a regional context.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Disc tearing leads to low and high frequency quasi-periodic oscillations in a GRMHD simulation of a thin accretion disc

Black hole X-ray binaries (BHXRBs) display a wide range of variability phenomena, from long duration spectral state changes to short-term broad-band variability and quasi-periodic oscillations (QPOs). A particularly puzzling aspect is the production of QPOs, which – if properly understood – could be used as a powerful diagnostic tool of black hole accretion and evolution. In this work, we analyse a high-resolution 3D general relativistic magnetohydrodynamic simulation of a geometrically thin accretion disc, which is tilted by 65° with respect to the black hole spin axis. We find that the Lense–Thirring torque from the rapidly spinning 10 M ⊙ black hole causes several sub-discs to tear off within ~10–20 gravitational radii. Tearing occurs in cycles on time-scales of seconds. During each tearing cycle, the inner sub-disc precesses for 1–5 periods before it falls into the black hole. We find a precession frequency of ~3 Hz, consistent with observed low-frequency QPOs. In addition, we find a high frequency QPO (HFQPO) with centroid frequency of ~55 Hz in the power spectra of the mass-weighted radius of the inner disc and the radial mass flux. This signal is caused by radial epicyclic oscillations of a dense ring of gas at the tearing radius, which suggests a corresponding modulation of the X-ray light curve and may thus explain some of the observed HFQPOs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Meta-Learning Enhanced Physics-Informed Graph Attention Convolutional Network for Distribution Power System State Estimation

Promptly perceiving distribution system states is challenged by frequent topology changes and uncertain power injections. To address these issues, a Meta-learning enhanced physics-informed graph attention convolutional network (Meta-PIGACN) model is proposed to handle topological variability in distribution system state estimation (DSSE). Specifically, physics information is integrated into the graph convolutional network, enabling a physics-informed edge-weighting process that incorporates physical information to control the aggregation of neighboring nodes. Besides, the graph attention mechanism automatically adjusts the importance of different neighboring nodes, allowing the capture and preservation of inherent system features across varying topologies, thereby improving state estimation accuracy. Furthermore, meta-learning is proposed to acquire empirical knowledge across multiple topologies so that the model can rapidly adapt to new configurations through iterative gradient descent updates even in large-scale systems. In conclusion, the simulation results based on the 33/118/1746-node distribution systems show the high accuracy and efficiency of the proposed model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1995

Investigation of intrinsic variability in one-dimensional parallel shocks using steady state hybrid simulations

We have developed a means of producing a steady state hybrid simulation of a collisionless shock. The shock is stopped in the simulation box by transforming into the shock frame and by modifying the downstream boundary conditions to allow the plasma to flow through the simulation box. Once the shock is stationary in the box frame, the simulation can be run for an arbitrary time with a fixed box size and a fixed number of simulation particles. Using this technique, we have shown that certain gross properties associated with the shock, such as the particle distribution function (including energetic particles produced by Fermi acceleration) and the flow speed profile, are constant (except for statistical variations) over hundreds of gyroperiods when averaged over times short compared to the average residence time of energetic particles. Our results imply that any microphysical processes responsible for particle heating and/or injection into the Fermi mechanism can be viewed as smooth and continuous on timescales longer than a few gyroperiods.

Bennett, Lee↗
NASA NTRS2000

Teleconnection Linking Asian/Pacific Monsoon Variability and Summertime Droughts and Floods Over the United States

Major droughts and floods over the U.S. continent may be related to a far field energy source in the Asian Pacific. This is illustrated by two climate patterns associated with summertime rainfall over the U.S. and large-scale circulation on interannual timescale. The first shows an opposite variation between the drought/flood over the Midwest and that over eastern and southeastern U.S., coupled to a coherent wave pattern spanning the entire East Asia-North Pacific-North America region related to the East Asian jetstream. The second shows a continental-scale drought/flood in the central U.S., coupled to a wavetrain linking Asian/Pacific monsoon region to North America.

Lau, K. M.↗
NASA NTRS2008

High Variability in Vela X-1: Giant Flares and Off States

Aims. We investigate the spectral and temporal behavior of the high mass X-ray binary Vela X-1 during a phase of high activity, with special focus on the observed giant flares and off states. Methods. INTEGRAL observed Vela X-1 in a long almost uninterrupted observation for two weeks in 2003 Nov/Dec. The data were analyzed with OSA 7.0 and FTOOLS 6.2. We derive the pulse period, light curves, spectra, hardness ratios, hardness intensity diagrams, and study the eclipse. Results. In addition to an already high activity level, Vela X-1 exhibited several very intense flares, the brightest ones reaching a maximum intensity of more than 5 Crab in the 20-40 keV band and several off states where the source is no longer detected by INTEGRAL. We determine the pulse period to be 283.5320 +/- 0.0002 s which is stable throughout the whole observation. Analyzing the eclipses resulted in an improvement of the ephemeris. Spectral analysis of the flares shows that there seem to be two types of flares: relatively brief flares which can be extremely intense, and show spectral softening, contrary to high intensity states which are longer and show no softening. Conclusions. Both flares and off states are interpreted as being due to a strongly structured wind of the optical companion. When Vela X-1 encounters a cavity with strongly reduced density, the flux will drop triggering the onset of the propeller effect which inhibits further accretion, thus giving rise to off states. The required drop of the density of the material to trigger the propeller effect in Vela X-1 is of the same order as predicted by theoretical papers on the densities in the OB star winds. The same structured wind can give rise to the giant flares when Vela X-1 encounters a dense blob in the wind.

Kreykenbohm, Ingo↗
DOE OSTI2021

Theoretical kinetics predictions for NH 2 + HO 2

Recent modeling studies of NH 3 oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies between existing literature mechanisms. In this study high level theoretical kinetics predictions have been obtained for the reaction of NH 2 with HO 2 , which has previously been highlighted as an important reaction with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations including large basis sets and high-level corrections to yield high accuracy (~0.2 kcal/mol) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature and pressure dependent kinetics. For the radical-radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constant as well as the branching to the NH 3 + O 2 , H 2 NO + OH, and HNO + H 2 O channels. Rate constants are also reported for the H 2 NO + OH reaction as they arise naturally from the analysis. The rate constant and branching fraction determined in this work for the NH 2 + HO 2 reaction deviate significantly from values used in most previous modeling studies. The fact that the main product channel is chain terminating, rather than propagating, has strong implications for modeling NH 3 ignition and oxidation, in particular at intermediate temperatures and elevated pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Synchronization states and multistability in a ring of periodic oscillators: Experimentally variable coupling delays

We experimentally study the complex dynamics of a unidirectionally coupled ring of four identical optoelectronic oscillators. The coupling between these systems is time-delayed in the experiment and can be varied over a wide range of delays. We observe that as the coupling delay is varied, the system may show different synchronization states, including complete isochronal synchrony, cluster synchrony, and two splay-phase states. We analyze the stability of these solutions through a master stability function approach, which we show can be effectively applied to all the different states observed in the experiment. Our analysis supports the experimentally observed multistability in the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Dataset 2: A National Dataset on Human Choices in Pooled Rideshare, 2022

Dataset 2: A National Dataset on Human Choices in Pooled Rideshare, 2022. Dataset Description: Pooled Rideshare Acceptance Survey - Phase 2 (2022, N = 2,884). This dataset captures responses from a nationally representative sample of 2,884 adults across the United States to understand choice behaviors between personal and pooled rideshare services. The primary objective of this research is to investigate choice behaviors in rideshare services and provide insights that inform service design, policymaking, and transportation planning, with the aim of encouraging pooled rideshare adoption and enhancing transportation network energy efficiency. Data was collected via an online survey administered through a national panel provider. Participants ranged in age from 18 to 94 years, and representation from all U.S. regions. The survey was designed with a focus on investigating the stated-preference between personal and pooled rideshare services. Each participant responded to 20 stated-preference questions, where they were presented with a hypothesized situation to choose between a personal rideshare option and a pooled rideshare option to complete a trip. The sociodemographic information and attitudes towards factors of pooled rideshare acceptance were also collected to support the comprehensive investigation of participants’ rideshare choice behaviors. - Phase_2_Final - Each row represents an individual respondent, and each column corresponds to a variable such as stated-preference scenario attributes, stated-preference scenario responses, attitudes toward specific service features, and sociodemographic data. The data is available in both .CSV and .SAV formats. - Phase_2_Final_MapFile - The accompanying data dictionary explains all variable labels, response scales, and codes. An .XLSX format of the full survey instrument is included to support interpretation and reuse of the dataset.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

The extended Bloch representation of quantum mechanics and the hidden-measurement solution to the measurement problem

A generalized Bloch sphere, in which the states of a quantum entity of arbitrary dimension are geometrically represented, is investigated and further extended, to also incorporate the measurements. This extended representation constitutes a general solution to the measurement problem, inasmuch it allows to derive the Born rule as an average over hidden-variables, describing not the state of the quantum entity, but its interaction with the measuring system. According to this modelization, a quantum measurement is to be understood, in general, as a tripartite process, formed by an initial deterministic decoherence-like process, a subsequent indeterministic collapse-like process, and a final deterministic purification-like process. We also show that quantum probabilities can be generally interpreted as the probabilities of a first-order non-classical theory, describing situations of maximal lack of knowledge regarding the process of actualization of potential interactions, during a measurement. - Highlights: • An extended Bloch representation of quantum measurements is given. • Quantum measurements are explained in terms of hidden-measurement interactions. • Quantum measurements are explained as tripartite processes. • The Born rule results from a universal average, over all possible measurement processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1986

Spectral variability of Cygnus X-2 - Structure in the circumsource material

Cygnus X-2 was observed during 13 separate pointings in the course of 1 yr by the Einstein monitor proportional counter. During one of these pointings the objective grating spectrometer was also used. It is found that the data from these observations are well fitted by single-component thermal bremsstrahlung models with temperatures ranging from 4-12 keV; however, two-component models, where one component is a blackbody, are not excluded. The X-ray light curve appears to be correlated with the 9.843 day optical period, possibly implying a partial eclipse of the X-ray source. During the high states there are irregular dips of up to 30 percent in intensity that last for 300-700 s. The high spectra resolution grating data were taken during one of the high states when these dips occurred, and it is possible to distinguish variable variable emission and absorption features due to Fe, O, and Ne. The picture of Cygnus X-2 is consistent with an intrinsic thermal source surrounded by a hot accretion disk corona. This model can be used to explain the high and low X-ray states, the variability within the states, and the intensity dips which occur in the high states.

Vrtilek, S. D.↗
NASA NTRS2002

Fractional Factorial Experiment Designs to Minimize Configuration Changes in Wind Tunnel Testing

This paper serves as a tutorial to introduce the wind tunnel research community to configuration experiment designs that can satisfy resource constraints in a configuration study involving several variables, without arbitrarily eliminating any of them from the experiment initially. The special case of a configuration study featuring variables at two levels is examined in detail. This is the type of study in which each configuration variable has two natural states - 'on or off', 'deployed or not deployed', 'low or high', and so forth. The basic principles are illustrated by results obtained in configuration studies conducted in the Langley National Transonic Facility and in the ViGYAN Low Speed Tunnel in Hampton, Virginia. The crucial role of interactions among configuration variables is highlighted with an illustration of difficulties that can be encountered when they are not properly taken into account.

DeLoach, Richard↗