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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Some minimization calculations concerning the effect of horizontal eddy momentum fluxes on the equilibrium zonal mean motions

A simplified linear two-level zonally averaged atmospheric model is used to determine the minimum zonal kinetic energy (ZKE) plus the zonal available potential energy (ZAPE) of equilibrium states for any distribution of horizontal eddy momentum fluxes. The model assumes fixed thermal forcing except for coefficients of the longwave radiative response to temperature. Some distinctive features of the model solutions are described. It is found that: the states of minimum ZKE or minimum ZKE + ZAPE contain a jet stream; the structure of the zonal winds is dependent on thermal forcing; the horizontal eddy momentum fluxes which minimize ZKE or ZKE + ZAPE can be up-gradient everywhere with respect to the upper level zonal mean zonal winds, or down-gradient depending on the thermal forcing; ZKE minimization results in a jet stream at 54 deg latitude independent of external parameters. The minimization of ZKE + ZAPE results in a jet stream at 35 deg latitude for a planet of the earth's radius and similar static stability.

Schneider, E. K.↗
NASA NTRS1987

Significance of the South Pacific Convergence Zone (SPCZ) in the energy budget of the Southern Hemisphere tropics

An in-depth investigation of the energetics, including boundary transports, was conducted on four equal-area regions in the tropical Southern Hemisphere during the SOP-1 period in 1979. The regions, each approximately centered on one of the wave axes of maximum warm rising air, include the SPCZ (115 deg W - 155 deg E) and the Australian (155-65 deg E), the African (65 deg E - 25 deg W), and the South American (25-115 deg W) regions. Daily variations of the energy conversions were examined, and time-averaged result of energy contents, conversions, and boundary transports were compiled for January 10-27. Results show that the eddy kinetic energy (KE) exceeds the eddy available potential energy (AE) in all four regions, with the largest excess being in the SPCZ. Of the conversion and flux terms, only the conversion of AE to KE is significant (again, with the greatest value in the SPCZ). An evaluation of boundary fluxes of KE indicates that the only significant transport between regions is a flow of KE from the SPCZ region into the South American region.

Hurrell, James W.↗
NASA NTRS1988

Accurate collision-induced line-coupling parameters for the fundamental band of CO in He - Close coupling and coupled states scattering calculations

The first accurate theoretical values for off-diagonal (i.e., line-coupling) pressure-broadening cross sections are presented. Calculations were done for CO perturbed by He at thermal collision energies using an accurate ab initio potential energy surface. Converged close coupling, i.e., numerically exact values, were obtained for coupling to the R(0) and R(2) lines. These were used to test the coupled states (CS) and infinite order sudden (IOS) approximate scattering methods. CS was found to be of quantitative accuracy (a few percent) and has been used to obtain coupling values for lines to R(10). IOS values are less accurate, but, owing to their simplicity, may nonetheless prove useful as has been recently demonstrated.

Green, Sheldon↗
NASA NTRS1989

Solar power for the lunar night

Providing power over the 354 hour lunar night provides a considerable challenge to solar power concepts for a moonbase. Concepts are reviewed for providing night power for a solar powered moonbase. The categories of solutions considered are electrical storage, physical storage, transmitted power, and innovative concepts. Electrical storage is the most well-developed option. Less developed electrical storage options are capacitors and superconducting inductors. Physical storage options include storage of potential energy and storage of energy in flywheels. Thermal storage has potentially high energy/weight, but problems of conduction and radiation losses during the night need to be addressed. Transmitted power considers use of microwave or laser beams to transmit power either from orbit or directly from the Earth. Finally, innovative concepts proposed include reflecting light from orbital mirrors, locating the moonbase at a lunar pole, converting reflected Earthlight, or moving the moonbase to follow the sun.

Landis, Geoffrey A.↗
NASA NTRS1989

Solar power for the lunar night

Providing power over the 354 hour lunar night provides a considerable challenge to solar power concepts for a moonbase. Concepts are reviewed for providing night power for a solar powered moonbase. The categories of solutions considered are electrical storage, physical storage, transmitted power, and innovative concepts. Electrical storage is the most well-developed option. Less developed electrical storage options are capacitors and superconducting inductors. Physical storage options include storage of potential energy and storage of energy in flywheels. Thermal storage has potentially high energy/weight, but problems of conduction and radiation losses during the night need to be addressed. Transmitted power considers use of microwave or laser beams to transmit power either from orbit or directly from the earth. Finally, innovative concepts proposed include reflecting light from orbital mirrors, locating the moonbase at a lunar pole, converting reflected earthlight, or moving the moonbase to follow the sun.

Landis, Geoffrey A.↗
NASA NTRS1995

A new criterion for bar-forming instability in rapidly rotating gaseous and stellar systems. 2: Nonaxisymmetric form

We have previously introduced the parameter alpha as an indicator of stability to m = 2 nonaxisymmetric modes in rotating, self-gravitating, axisymmetric, gaseous (alpha less than or approximately equal to 0.34) and stellar (alpha less than or approximately equal to 0.25) systems. This parameter can be written as alpha = (ft/2)(exp 1/2), where t is defined as T/(absolute value of W), T is the total rotational kinetic energy, W is the total gravitational potential energy, and f is a function characteristic of the topology/connectedness and the geometric shape of a system. In this paper, we extend the stability criterion to nonaxisymmetric equilibrium systems by determining empirically the appropriate form of the function f for ellipsoids and elliptical disks and cylinders. We test the validity of this extension of the stability indicator alpha by considering its predictions for previously published, gaseous and stellar, nonaxisymmetric models. The formulation and critical values account accurately for the stability properties of m =2 modes in gaseous Riemann S-type ellipsoids (including the Jacobi and Dedekind ellipsoids) and elliptical Riemann disks as well as in stellar elliptical Freeman disks and cylinders: all these systems are dynamically stable except the stellar elliptical Freeman disks that exhibit a relatively small region of m = 2 dynamical instability. A partial disagreement in the case of stellar Freeman ellipsoids in maximum rotation may be due to the fact that the region of instability has not been previously determined with sufficient accuracy.

Christodoulou, Dimitris M.↗
NASA NTRS2012

Magnetic Energy and Helicity in Two Emerging Active Regions in the Sun

The magnetic energy and relative magnetic helicity in two emerging solar active regions, AR 11072 and AR 11158,are studied. They are computed by integrating over time the energy and relative helicity fluxes across the photosphere. The fluxes consist of two components: one from photospheric tangential flows that shear and braid field lines (shear term), the other from normal flows that advect magnetic flux into the corona (emergence term). For these active regions: (1) relative magnetic helicity in the active-region corona is mainly contributed by the shear term,(2) helicity fluxes from the emergence and the shear terms have the same sign, (3) magnetic energy in the corona (including both potential energy and free energy) is mainly contributed by the emergence term, and(4) energy fluxes from the emergence term and the shear term evolved consistently in phase during the entire flux emergence course.We also examine the apparent tangential velocity derived by tracking field-line footpoints using a simple tracking method. It is found that this velocity is more consistent with tangential plasma velocity than with the flux transport velocity, which agrees with the conclusion by Schuck.

HELICITY↗
NASA NTRS2014

Dynamic Tow Maneuver Orbital Launch Technique

An orbital launch system and its method of operation use a maneuver to improve the launch condition of a booster rocket and payload. A towed launch aircraft, to which the booster rocket is mounted, is towed to a predetermined elevation and airspeed. The towed launch aircraft begins the maneuver by increasing its lift, thereby increasing the flight path angle, which increases the tension on the towline connecting the towed launch aircraft to a towing aircraft. The increased tension accelerates the towed launch aircraft and booster rocket, while decreasing the speed (and thus the kinetic energy) of the towing aircraft, while increasing kinetic energy of the towed launch aircraft and booster rocket by transferring energy from the towing aircraft. The potential energy of the towed launch aircraft and booster rocket is also increased, due to the increased lift. The booster rocket is released and ignited, completing the launch.

Rutan, Elbert L.↗
DOE OSTI2023

First-Principles-Based Machine Learning Models for Phase Behavior and Transport Properties of CO 2

In this work, we construct distinct first-principles-based machine-learning models of CO 2 , reproducing the potential energy surface of the PBE-D3, BLYP-D3, SCAN and SCAN-rvv10 approximations of density functional theory. Here we employ the Deep Potential methodology to develop the models and consequently achieve a significant computational efficiency over ab initio molecular dynamics (AIMD) that allows for larger system sizes and time scales to be explored. Although our models are trained only with liquid phase configurations, they are able to simulate a stable interfacial system and predict vapor-liquid equilibrium properties, in good agreement with results from the literature. Because of the computational efficiency of the models, we are also able to obtain transport properties, such as viscosity and diffusion coefficients. We find that the SCAN-based model presents a temperature shift in the position of the critical point, while the SCAN-rvv10-based model shows improvement but still exhibits a temperature shift that remains approximately constant for all properties investigated in this work. We find that the BLYP-D3-based model generally performs better for liquid phase and vapor-liquid equilibrium properties, but the PBE-D3-based model is better suited for predicting transport properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

On the Development of a New Nonequilibrium Chemistry Model for Mars Entry

This paper represents a summary of results to date of an on-going effort at NASA Ames Research Center to develop a physics-based non-equilibrium model for hypersonic entry into the Martian atmosphere. Our approach is to first compute potential energy surfaces based on accurate solutions of the electronic Schroedinger equation and then use quasiclassical trajectory calculations to obtain reaction cross sections and rate coefficients based on these potentials. We have presented new rate coefficients for N2 dissociation and CO dissociation and exchange reactions. These results illustrate shortcomings with some of the rate coefficients in Parks original T-Tv model for Mars entries and with some of the 30-45 year old shock tube data. We observe that the shock tube experiments of CO + O dissociation did not adequately account for the exchange reaction that leads to formation of C + O2. This reaction is actually the primary channel for CO removal in the shock layer at temperatures below 10,000 K, because the reaction enthalpy for exchange is considerably lower than the comparable value for dissociation.

quasiclassical trajectory calculation↗
DOE OSTI2024

A static quantum embedding scheme based on coupled cluster theory

Here, we develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller–Plesset (MP) perturbative method. This embedding approach inherits many conceptual developments from the hybrid second-order Møller–Plesset (MP2) and CC works by Nooijen [J. Chem. Phys. 111, 10815 (1999)] and Bochevarov and Sherrill [J. Chem. Phys. 122, 234110 (2005)]. We go beyond those works here by primarily targeting a specific localized fragment of a molecule and also introducing an alternative mechanism to relax the environment within this framework. We will call this approach MP-CC. We demonstrate the effectiveness of MP-CC on several potential energy curves and a set of thermochemical reaction energies, using CC with singles and doubles as the fragment solver, and MP2-like treatments of the environment. The results are substantially improved by the inclusion of orbital relaxation in the environment. Using localized bonds as the active fragment, we also report results for N=N bond breaking in azomethane and for the central C–C bond torsion in butadiene. We find that when the fragment Hilbert space size remains fixed (e.g., when determined by an intrinsic atomic orbital approach), the method achieves comparable accuracy with both a small and a large basis set. Additionally, our results indicate that increasing the fragment Hilbert space size systematically enhances the accuracy of observables, approaching the precision of the full CC solver.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found

The high-lying vibrational states of the magnesium dimer (Mg 2 ), which has been recognized as an important system in studies of ultracold and collisional phenomena, have eluded experimental characterization for half a century. Until now, only the first 14 vibrational states of Mg 2 have been experimentally resolved, although it has been suggested that the ground-state potential may support five additional levels. Here, we present highly accurate ab initio potential energy curves based on state-of-the-art coupled-cluster and full configuration interaction computations for the ground and excited electronic states involved in the experimental investigations of Mg 2 . Our ground-state potential unambiguously confirms the existence of 19 vibrational levels, with ~1 cm -1 root mean square deviation between the calculated rovibrational term values and the available experimental and experimentally derived data. Our computations reproduce the latest laser-induced fluorescence spectrum and provide guidance for the experimental detection of the previously unresolved vibrational levels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Toward the “platinum standard” of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory

We propose a non-iterative, post-hoc correction to the unitary coupled cluster theory with the single, double, and triple excitations (UCCSDT) Ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two ways to derive this correction, henceforth referred to as [Q-6], which leads to an improvement in the correlation energy shown to be truncated to sixth-order in many-body perturbation theory. Furthermore, a comparison between the UCC-based [Q-6] correction proposed in this work and analogous, “platinum standard” quadruple corrections proposed in conventional coupled cluster theory recognizes that [Q-6] is distinct from prior corrections since it is constructed entirely from internally connected components. Although trotterized (t) and full operator variants of UCCSDT exhibit errors in scans of small molecule potential energy surfaces that routinely exceed 1.6 mH, we find that t/UCCSDT[Q-6] is, nevertheless, able to achieve chemical accuracy as measured by the mean unsigned error.

Correlation energy↗
DOE OSTI2022

The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

We examine the many-body expansion (MBE) for alkaline earth metal clusters, Be n , Mg n , Ca n ( n = 4, 5, 6), at the Møller–Plesset second order perturbation theory, coupled-cluster singles and doubles with perturbative triples, multi-reference perturbation theory, and multi-reference configuration interaction levels of theory. The magnitude of each term in the MBE is evaluated for several geometrical configurations. We find that the behavior of the MBE for these clusters depends strongly on the geometrical arrangement and, to a lesser extent, on the level of theory used. Another factor that affects the MBE is the in situ (ground or excited) electronic state of the individual atoms in the cluster. For most geometries, the three-body term is the largest, followed by a steady decrease in absolute energy for subsequent terms. Though these systems exhibit non-negligible multi-reference effects, there was little qualitative difference in the MBE when employing single vs multi-reference methods. Useful insights into the connectivity and stability of these clusters have been drawn from the respective potential energy surfaces and quasi-atomic orbitals for the various dimers, trimers, and tetramers. Through these analyses, we investigate the similarities and differences in the binding energies of different-sized clusters for these metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nonadiabatic Electronic Energy Transfer in Chemical Oxygen-Iodine Laser: Powered by Derivative Coupling or Spin-Orbit Coupling?

Derivative couplings near a conical intersection and spin-orbit couplings between different spin states are known to facilitate nonadiabatic transitions in molecular systems. In this report, we investigate a prototypical electronic energy transfer process, I( 2 P 3/2 )+O 2 (a 1 Δ g )→I( 2 P 1/2 )+ O 2 (X 3 Σ g - ), which is of great importance for the chemical oxygen-iodine laser. To understand the nonadiabatic dynamics, this multistate process is investigated in full dimensionality with quantum wave packets using diabatic potential energy surfaces coupled by both derivative and spin-orbit couplings, all determined from first principles. A near quantitative agreement with structural, energetic, and kinetic measurements is achieved. Detailed analyses suggest that the nonadiabatic dynamics is largely controlled by derivative coupling near conical intersections, which leads to a small effective barrier and hence a slightly positive temperature dependence of the rate coefficient. The new findings should extend our understanding of energy transfer, provide a quantitative basis for numerical simulations of the chemical oxygen-iodine laser, and have important implications in other electronic energy transfer processes.

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

Development of a Geothermal Module in reV: Quantifying the Geothermal Potential while Accounting for the Geospatial Intersection of the Grid Infrastructure and Land Use Characteristics

The Renewable Energy Potential (reV) model is a geospatial platform for estimating technical potential and developing renewable energy supply curves, initially developed for wind and solar technologies. The model evaluates deployment constraints, considering land use, environmental, and cultural factors, and estimates the distance to existing grid features to connect future plants (Maclaurin et al., 2021). A pressing deficiency in the reV model, however, is representation of geothermal electricity generation technologies. To address this gap, we developed a novel geothermal generation module for reV that allows for representation and analysis at the same level of detail as other renewable technologies. This paper describes our process for evaluating data sources for the modeling, and presents five preliminary reV geothermal results. More specifically, we present two sets of resource data that represent upper and lower bounds for geothermal potential. We then present several sensitivity runs using the upper bound resource data; the results are encouraging that levelized cost of electricity (LCOE) can be reduced by optimizing the location and estimated capacity of the spatially diverse geothermal resource while considering the distance to existing grid infrastructure. Our preliminary supply curves and levelized cost of electricity (LCOE) results should be considered with care due to the highly uncertainty in geothermal resource potential data. We present median LCOE values for the conterminous U.S. for five scenarios: four hydrothermal (3.5km depth) and one EGS (4.5km depth). The capital and operating costs for each respective technology are modeled. We also compare results using two different resource data sources.

exclusions↗