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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Spectroscopic analysis of transition state energy levels - Bending-rotational spectrum and lifetime analysis of H3 quasibound states

Converged quantum mechanical calculations of scattering matrices and transition probabilities are reported for the reaction of H with H2 with total angular momentum 0, 1, and 4 as functions of total energy in the range 0.85-1.15 eV on an accurate potential energy surface. The resonance structure is illustrated with Argand diagrams. State-to-state reactive collision delay times and lifetimes are presented. For J = 0, 1, and 4, the lowest-energy H3 resonance is at total energies of 0.983, 0.985, and 1.01 eV, respectively, with lifetimes of about 16-17 fs. For J = 1 and 4 there is a higher-energy resonance at 1.10-1.11 eV. For J = 1 the lifetime is about 4 fs and for J = 4 it is about 1 fs.

Zhao, Meishan↗
NASA NTRS1984

Stellar fibril magnetic systems. I - Reduced energy state

The remarkable fibril structure of the magnetic fields at the surface of the sun (with fibrils compressed to 1,000-2,000 gauss) lies outside existing statistical theories of magnetohydrodynamic turbulence. The total energy of the fibril field is enhanced by a factor of more than 100 above the energy for the mean field in a continuum state. The magnetic energy density within a fibril is of the order of 100 times the local kinetic energy density, so that no simple application of equipartition principles is possible. It is pointed out that the total energy of the atmosphere (thermal + gravitational + magnetic) is reduced by the fibril state of the field by avoiding the magnetic inhibition of the convective overturning, suggesting that the formation of the observed intense fibril state may be in response to the associated energy reduction. Calculation of the minimum total energy of a polytropic atmosphere permeated by magnetic fibrils yields theoretical fibril fields of the order of 1-5 kilogauss when characteristics appropriate to the solar convective zone are introduced, in rough agreement with the actual fields of 1-2 kilogauss. The polytrope model, although crude, establishes that a large reduction in total energy is made possible by the fibril state.

Parker, E. N.↗
DOE OSTI2025

Bridging the Gap on Data, Metrics, and Analyses for Grid Resilience to Weather Events: Information that utilities can provide regulators, state energy offices, and other stakeholders

A growing number of states require regulated utilities to file resilience plans to improve the electric grid’s ability to anticipate, withstand, adapt to and recover from increasingly severe weather events. This report aims to help state regulators identify and request data, metrics, and analyses from utilities and use it in decisions on utility resilience plans and investments. The report reviews state requirements and utility plans focused on overall grid resilience, climate change resilience and vulnerabilities, infrastructure modernization, storm protection, and wildfire mitigation. It details types of data, metrics, and analyses across five categories--and provides examples of each from the utility plans. The first category is vulnerability assessments, or evaluations of the susceptibility of systems, communities, or assets to potential harm from identified hazards. The second is data on hazards and the exposure of utility assets and customers to these hazards. The third is attribute metrics, or system characteristics that contribute to or describe the resilience of a system. The fourth is performance metrics, which are impacts of resilience investments on system performance--typically a reduction of negative impacts from hazard events. Finally, evaluation and prioritization are analyses that utilities conduct to estimate impacts from resilience measures (evaluation) and prioritize measures based on costs and estimated impacts (prioritization). The report concludes with examples of key trends and emerging best practices for states and utilities, and identifies areas for further research.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1995

Toward a Unified View of Black-Hole High-Energy States

We present here a review of high-energy (greater than 1 keV) observations of seven black-hole candidates, six of which have estimated masses. In this review we focus on two parameters of interest: the ratio of 'nonthermal' to total luminosity as a function of the total luminosity divided by the Eddington luminosity, and the root-mean-square (rms) variability as a function of the nonthermal-to-total luminosity ratio. Below approx. 10% Eddington luminosity, the sources tend to be strictly nonthermal (the so called 'off' and 'low' states). Above this luminosity the sources become mostly thermal (the 'high' state). with the nonthermal component increasing with luminosity (the 'very high' and 'flare' states). There are important exceptions to this behavior, however, and no steady - as opposed to transient - source has been observed over a wide range of parameter space. In addition, the rms variability is positively correlated with the ratio of nonthermal to total luminosity, although there may be a minimum level of variability associated with 'thermal' states. We discuss these results in light of theoretical models and find that currently no single model describes the full range of black-hole high-energy behavior. In fact, the observations are exactly opposite from what one expects based upon simple notions of accretion disk instabilities.

Nowak, Michael A.↗
DOE OSTI2020

Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules

We present a hybrid quantum-classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum circuits and measurements. With unsupervised training, the neural network can generate electronic potential energy curves based on training at certain bond lengths. To demonstrate the power of the proposed new method, we present the results of using the quantum-classical hybrid neural network to calculate ground state potential energy curves of simple molecules such as H 2 , LiH, and BeH 2 . The results are very accurate and the approach could potentially be used to generate complex molecular potential energy surfaces.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Federal Resilience Resources for State Energy Offices

The Weatherization and Intergovernmental Programs Office, through the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy, has compiled federally funded and publicly available qualitative and quantitative resources that support energy resilience and disaster mitigation planning. This handout is accompanied by the downloadable Resilience Valuation Tools Table that offers more detailed specifications on each quantitative tool.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Synchrotron based transient x-ray absorption spectroscopy for emerging solid-state energy materials

The rational design of cutting-edge materials for an efficient solar energy conversion process is a challenging task, which demands a fundamental understanding of the mechanisms operative during the photoinduced physical and chemical reactions. In response to these issues, progress in the field has steered attention toward the use of time-resolved spectroscopic techniques to resolve the multiple intermediate species involved in these photoinduced reactions. Thanks to the advent of pump–probe technique, which leads to the development of various time-resolved spectroscopic methods, significant progress has been made in understanding the photophysical and photochemical properties (e.g., excited state dynamics, charge transfer mechanism, charge separation dynamics, etc.) of energy materials. Synchrotron-based x-ray transient absorption (XTA) spectroscopy is one of the most important time-resolved techniques to unravel the direct correlation of the material structure with their photophysical properties owing to its unique capability in directly observing electronic and structural evolution simultaneously. As a result, the aim of this work is to provide a systematic overview of the recent progress in using XTA for capturing the structural dynamics associated with excited state and charge separation dynamics in emerging solid-state energy materials.

14 SOLAR ENERGY↗
DOE OSTI2026

Procurement Analysis Tool (PAT) Informational Webinar for Clean Energy States Alliance

This is a slide deck for the Procurement Analysis Tool and the deck published in August 2025. This webinar is a part of the PAT roadshow and we are presenting it in different forums and to different audience. https://research-hub.nrel.gov/en/publications/procurement-analysis-tool-pat-informational-webinar

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Spectroscopy and electronic structure of the low-energy states of ThN

The electronic spectrum of ThN over the range 19,600–21,200 cm -1 is remarkably congested, showing at least twenty vibronic bands originating from the ground state zero-point level. Rotationally resolved spectra for eleven of these bands have been examined to probe the underlying reasons for the dense manifold of states. Dispersed fluorescence spectra and fluorescence decay lifetimes were measured to provide addition insights. Our experimental measurements were complemented by electronic structure calculations for the low-energy doublet and quartet states. The ab initio calculations yielded a density of excited states that was consistent with the congested spectrum. These states were derived from the formal configurations Th 3+ (6d)N 3- , Th 2+ (7s 2 )N 2- (2p 5 ) and Th 2+ (7s6d)N 2 -(2p 5 ). The calculations indicated that the rotational and vibrational constants would be characteristic of the electronic configurations. This prediction was not borne out by the experimental data, suggesting that the full range of inter-configurational state interactions were not captured by the computational model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

Conical intersections control excited state reactivity, and thus, elucidating and predicting their geometric and energetic characteristics are crucial for understanding photochemistry. Locating these intersections requires accurate and efficient electronic structure methods. Unfortunately, the most accurate methods (e.g., multireference perturbation theories such as XMS-CASPT2) are computationally challenging for large molecules. The state-interaction state-averaged restricted ensemble referenced Kohn–Sham (SI-SA-REKS) method is a computationally efficient alternative. The application of SI-SA-REKS to photochemistry was previously hampered by a lack of analytical nuclear gradients and nonadiabatic coupling matrix elements. We have recently derived analytical energy derivatives for the SI-SA-REKS method and implemented the method effectively on graphical processing units. We demonstrate that our implementation gives the correct conical intersection topography and energetics for several examples. Furthermore, our implementation of SI-SA-REKS is computationally efficient, with observed sub-quadratic scaling as a function of molecular size. This demonstrates the promise of SI-SA-REKS for excited state dynamics of large molecular systems.

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

Fusion Centers and State Energy Stakeholders: Pathways to Robust Threat Information Sharing

Threats to our nation’s critical infrastructure are escalating in frequency and sophistication. It is essential for public and private sectors to join forces to understand the threats, mitigate risks, and plan to respond and recover from disruption. Fusion centers — organizations purpose-built to facilitate communication and cooperation between federal, state, local, and territorial law enforcement entities — are well-positioned to play a pivotal role in this context. Although fusion centers historically focused on crime and terrorism, there is a need to engage more broadly and build stronger threat information sharing relationships among energy stakeholders within their states.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
NASA NTRS1972

Ground state energy of solid molecular hydrogen at high pressure

The present status of the theoretical equation of state of solid molecular hydrogen is reviewed. Different quantum mechanical calculations by several groups lead to results which generally agree with each other but which disagree systematically with the measured pressure-volume curve at pressures larger than about 3000 atm. A new calculation of this curve is presented including the effect of the anisotropic interaction between H2 molecules within a completely quantum-mechanical formalism. The results show that inclusion of this interaction removes the discrepancy between theory and experiment at high pressures and that a quantum-mechanical treatment is necessary to realize its full effect.

Ebner, C.↗
NASA NTRS1990

Analysis of energy states in modulation doped multiquantum well heterostructures

A precise and effective numerical procedure to model the band diagram of modulation doped multiquantum well heterostructures is presented. This method is based on a self-consistent iterative solution of the Schroedinger equation and the Poisson equation. It can be used rather easily in any arbitrary modulation-doped structure. In addition to confined energy subbands, the unconfined states can be calculated as well. Examples on realistic device structures are given to demonstrate capabilities of this procedure. The numerical results are in good agreement with experiments. With the aid of this method the transitions involving both the confined and unconfined conduction subbands in a modulation doped AlGaAs/GaAs superlattice, and in a strained layer InGaAs/GaAs superlattice are identified. These results represent the first observation of unconfined transitions in modulation doped multiquantum well structures.

Ji, G.↗
DOE OSTI2022

Mini Guide on Transportation Electrification: State-Level Roles and Collaboration among Public Utility Commissions, State Energy Offices, and Departments of Transportation

About the NCEP Mini Guide Series: The National Council on Electricity Policy (NCEP) is a platform for all state-level electricity decision makers to share and learn from diverse perspectives on the evolving electricity sector. The NCEP mini guide series promotes this dialogue by highlighting examples of successful engagement across its members. Each mini guide features collaborative approaches, lessons learned, and interviews with leading state and local decision makers.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1985

Surface-catalyzed recombination into excited electronic, vibrational, rotational, and kinetic energy states: A review

Laboratory experiments in which recombined CO, CO2, D2O, OH, N2, H2, and O2 molecules desorb from surfaces in excited internal and translational states are briefly reviewed. Unequilibrated distributions predominate from the principally catalytic metal substrates so far investigated. Mean kinetic energies have been observed up to approx. 3x, and in some cases less than, wall-thermal; the velocity distributions generally vary with emission angle, with non-Lambertian particle fluxes. The excitation state populations are found to depend on surface impurities, in an as yet unexplained way.

Kofsky, I. L.↗
NASA NTRS1985

Utilization of satellite cloud information to diagnose the energy state and transformations in extratropical cyclones

An important component of the research was a continuing investigation of the impact of latent release on extratropical cyclone development. Previous efforts to accomplish this task have focused on the energy balance and the vertical motion field of an intense winter extratropical cyclone over the United States. During this fiscal year researchers turned their attention to a more fundamental diagnostic variable, the height tendency. Central to this effort is the use of a modified form of the quasi-geostrophic height tendency equation, in which geostrophic wind components have been replaced by observed winds and a latent heat release term has been added. This methodology was adopted to produce a simple diagnostic model which retains the essential mechanisms of quasi-geostrophic theory but more faithfully describes observed wave development when the Rossby Number approaches and exceeds 0.5. Results to date indicate that the new model yields height tendencies that are superior to those obtained from the quasi-geostrophic formulation and are sufficiently close to the observed tendencies to be a useful tool for diagnosing the principle large-scale forcing mechanisms in th e700-300 mb layer. Of the three forcing terms included in the new model, vortity advection is in general dominant. The most persistent challenge to this dominance is made by the thermal advection. On the whole, latent heat release plays a secondary role. Finally, during the rapid intensification observed for this cyclone, all three processes complement each other in forcing height falls.

Smith, P. J.↗
DOE OSTI2022

A mechanistic study of the dopant-induced breakdown in halide perovskites using solid state energy storage devices

Doping halide perovskites (HPs) with extrinsic species, such as alkali metal ions, plays a critical, albeit often elusive role in optimising optoelectronic devices. Here, we use solid state lithium ion battery inspired devices with a polyethylene oxide-based polymer electrolyte to dope HPs controllably with lithium ions. We perform a suite of operando material analysis techniques while dynamically varying Li doping concentrations. We determine and quantify three doping regimes; a safe regime, with doping concentrations of <10 20 cm –3 (2% Li : Pb mol%) in which the HP may be modified without detrimental effect to its structure; a minor decomposition regime, in which the HP is partially transformed but remains the dominant species; and a major decomposition regime in which the perovskite is superseded by new phases. We provide a mechanistic description of the processes mediating between each stage and find evidence for metallic Pb (0) , LiBr and LiPbBr 2 as final decomposition products. Combining results from synchrotron X-ray diffraction measurements with in situ photoluminescence and optical reflection microscopy studies, we distinguish the influences of free charge carriers and intercalated lithium independently. We find that the charge density is equally as important as the geometric considerations of the dopant species and thereby provide a quantitative framework upon which the future design of doped-perovskite energy devices should be based.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗