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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Representing Socio‐Economic Uncertainty in Human System Models

Abstract Socio‐economic development pathways and their implications for the environment are highly uncertain, and energy transitions will involve complex interactions among sectors. Here, traditional Monte Carlo analysis is paired with scenario discovery techniques to provide a richer portrait of these complexities. Modeled uncertain input variables include costs of advanced energy technologies, energy efficiency trends, fossil fuel resource availability, elasticities of substitution for labor, capital, and energy across economic sectors, population growth, and labor and capital productivity. The sampled values are simulated through a multi‐sector, multi‐region, recursively dynamic model of the world economy to explore a range of possible future outcomes. We find that many patterns of energy and technology development are possible for various long‐term environmental pathways and that sectoral output for most sectors is little affected through 2050 by the long‐term temperature target, but with tight constraints on emissions, emission intensities must fall much more rapidly. Scenario discovery techniques are applied to the large uncertainty ensembles to explore if there are prevailing storylines behind outcomes of interest. An illustrative investigation focused on different levels of economic growth shows many combinations of pathways and no single storyline emerging for a given economic outcome. This method can be extended to other outcomes of interest, exploring the nature of scenarios with both tail and median outcomes. Sampling from a Monte Carlo generated ensemble provides a rich set of scenarios to investigate, and potentially aids in avoiding heuristic biases in less structured scenario approaches.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1990

Vibrations in small Mg clusters

The equilibrium geometries, binding energies, and harmonic frequencies of Mg3 and Mg4 have been determined using large atomic natural orbital basis sets in conjunction with high levels of electron correlation. The correlation treatments comprise multireference configuration interaction (MRCI), singles and doubles coupled-cluster (CCSD) theory and the CCSD(T) extension that includes a perturbational estimate of connected triple excitations. As with previous studies of small Be clusters, the CCSD(T) method is found to reproduce the MRCI results with a remarkable degree of accuracy and at a fraction of the computational cost. Using the CCSD(T) method, full quartic force fields for Mg3 and Mg4 have been determined and anharmonic analyses have been performed using second-order perturbation theory. Vibration-rotation interaction constants and centrifugal distortion constants have also been determined.

Lee, Timothy J.↗
NASA NTRS1991

Accuracy of GPS time transfer verified by closure around the world

The precision of time transfer over intercontinental distances by the GPS common-view method, using measurements of ionospheric delays, precise ephemerides provided by the DMA and a consistent set of antenna coordinates, reaches 3-4 ns for a single 13-min measurement, and decreases to 2 ns when averaging several measurements over a period of one day. It is thought that even this level of precision can be bettered by improving the ionospheric measurements, the ephemeride,_ of the satellites and the antenna coordinates. In the same conditions, an estimation of the accuracy is attained by using three intercontinental links encircling the Earth to establish a closure condition: The three independent time links should add to zero. We have computed such a closure condition over a period of thirteen months using data recorded at the Paris Observatory in Paris (France), at the Communications Research Laboratory in Tokyo (Japan) and at the National Institute for Standards and Technology in Boulder, Colorado (USA). The closure condition is verified to within a few nanoseconds but a bias, varying with time, can be detected.

W. Lewandowski↗
NASA NTRS1992

Theoretical study of the bond dissociation energies of methanol

A theoretical study of the bond dissociation energies for H2O and CH3OH is presented. The C-H and O-H bond energies are computed accurately with the modified coupled-pair functional method using a large basis set. For these bonds, an accuracy of +/- 2 kcal/mol is achieved, which is consistent with the C-H and C-C single bond energies of other molecules. The C-O bond is much more difficult to compute accurately because it requires higher levels of correlation treatment and more extensive one-particle basis sets.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1992

The psychophysical function for perceived gravitational-inertial force does not depend on the orientation of the otolith organs

It has generally been believed that the perceived intensity of a gravitational-inertial force depends on both the magnitude and orientation of the force with respect to the otolith organs, as does the elevator illusion. In this study, we examine the perceived intensity of Gz force and the elevator illusion as a function of the applied force and the orientation of the subject's head. Methods: Each of 7 male subjects was seated upright in a swinging chair mounted in the Ames 20-G Human Centrifuge while he set a visual target to his apparent horizon and judged the perceived intensity of Gz forces by cross-modal matches on a hand dynamometer. Plateau Gz levels were 1.00 1.25, 1.50, 2.00, 2.25, and 2.50; a 30 second ramp to plateau was used in all cases, and the duration of exposure at each plateau was 120 seconds. All measures were obtained both with the subject's head erect and pitched forward 30 degrees. Results: Although the elevator illusion changed with head orientation (F(6,60) = 7.56; p less than 0.001) the perceived intensity of Gz was essentially the same for both orientations of the head (F (6,60) = 0.61; p greater than 50). Conclusions: The results of this experiment suggest that the perceived intensity of gravitational-inertial force does not depend on otolith mechanisms in the same way as does the elevator illusion and that somesthetic, tactile, and other proprioceptive inputs are important for the psychophysical function.

Cohen, M.↗
NASA NTRS1995

Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry

The equilibrium structures, harmonic vibrational frequencies, quadratic force fields, dipole moments, and IR intensities of several triatomic bromine compounds of known or potential importance in stratospheric ozone depletion chemistry have been determined using the CCSD(T) electron correlation method in conjunction with a basis set of triple zeta double polarized (TZ2P) quality. Specifically, the molecules included in the present study are HOBr, HBrO, FOBr, FBrO, BrNO, BrON, Br2O, BrBrO, BrCN, BrNC, ClOBr, ClBrO, and BrClO. Very accurate isomeric energy differences have also been determined at the CCSD(T) level with atomic natural orbital basis sets that include through g-type functions. In most cases, the isomer with a normal neutral Lewis dot structure is the lowest energy form, with the single exception that FBRO is predicted to be 11.1 kcal/mol (0 K) lower in energy than FOBr. In all cases, however, the hypervalent isomer is more stable relative to the isomer with a normal Lewis dot structure as compared to the chlorine analogs. Consistent with this observation, the energy of the last three molecules given above increases in the order ClOBr less than ClBrO less than BrClO. The CCSD(T)/TZ2P geometries and vibrational frequencies are in good agreement with the available experimental data. Heats of formation are determined for all species using a combination of theoretical isomeric, homodesmic, and isodesmic reaction energies. The accuracy of these quantities is ultimately dependent on the reliability of the experimental heat of formation of HOBr.

Lee. Timothy J.↗
NASA NTRS1995

Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry

The equilibrium structures, harmonic vibrational frequencies, quadratic force fields, dipole moments, and IR intensities of several triatomic bromine compounds of known or potential importance in stratospheric ozone depletion chemistry have been determined using the CCSD(T) electron correlation method in conjunction with a basis set of triple zeta double polarized (TZ2P) quality. Specifically, the molecules included in the present study are HOBr, HBrO, FOBr, FBrO, BrNO, BrON, Br2O, BrBrO, BrCN, BrNC, ClOBr, ClBrO, and BrClO. Very accurate isomeric energy differences have also been determined at the CCSD(T) level with atomic natural orbital basis sets that include through g-type functions. In most cases, the isomer with a normal neutral Lewis dot structure is the lowest energy form, with the single exception that FBrO is predicted to be 11.1 kcal/mol (0 K) lower in energy than FOBr. In all cases, however, the hypervalent isomer is more stable relative to the isomer with a normal Lewis dot structure as compared to the chlorine analogs. Consistent with this observation, the energy of the last three molecules given above increases in the order ClOBr less than ClBrO less than BrClO. The CCSD(T)/TZ2P geometries and vibrational frequencies are in good agreement with the available experimental data. Heats of formation are determined for all species using a combination of theoretical isomeric, homodesmic, and isodesmic reaction energies. The accuracy of these quantities is ultimately dependent on the reliability of the experimental heat of formation of HOBr.

Lee, Timothy J.↗
DOE OSTI2021

Distributed, Intelligent Edge-Sensing for a Smarter Grid

The electric grid is undergoing major transformations and developments resulting in unprecedented levels of volatility, uncertainty, and stress on grid infrastructure. Smart sensors and methods aiding in advanced visibility and situational awareness are key for tackling these issues. In this work, a decentralized architecture is proposed, where sensing, local computation and control capability are embedded in the edge devices, communicating with a set of trusted 'data mules' in a 'delay-tolerant' manner, while functioning autonomously. This system has been designed and implemented as an overall platform – called Global Asset Monitoring, Management and Analytics (GAMMA) Platform intended to provide the backbone for a global array of sensors and actuators. Further, as a building block for advanced current sensing solutions, a smart, low-cost ‘clip-on’ current sensor based on PCB-embedded Rogowski coil has been developed. The sensor hosts a novel signal conditioning stage allowing an 'auto-tuning' feature, resulting in a universal current sensor design for measuring a wide range of currents, including faults for smart grid applications. Finally, the research proposes a method to instrument and monitor key parameters for the most common electric utility asset – the pole-top distribution transformer. The work done in this research enables scalable, edge-intelligent sensing solutions for monitoring grid infrastructure, allowing utility operators to gain advanced visibility in an economical way.

Kulkarni, Shreyas Bhalchandra↗
NASA NTRS2006

Focus determination for the James Webb Space Telescope Science Instruments: A Survey of Methods

The James Webb Space Telescope (JWST) is a segmented deployable telescope that will require on-orbit alignment using the Near Infrared Camera as a wavefront sensor. The telescope will be aligned by adjusting seven degrees of freedom on each of 18 primary mirror segments and five degrees of freedom on the secondary mirror to optimize the performance of the telescope and camera at a wavelength of 2 microns. With the completion of these adjustments, the telescope focus is set and the optical performance of each of the other science instruments should then be optimal without making further telescope focus adjustments for each individual instrument. This alignment approach requires confocality of the instruments after integration and alignment to the composite metering structure, which will be verified during instrument level testing at Goddard Space Flight Center with a telescope optical simulator. In this paper, we present the results from a study of several analytical approaches to determine the focus for each instrument. The goal of the study is to compare the accuracies obtained for each method, and to select the most feasible for use during optical testing.

Davila, Pamela S.↗
NASA NTRSDate not supplied

Metal Hydroxide and Oxyhydroxide Gas Database

In a high temperature combustion situation such as a gas turbine or rocket engine, combustion products include water vapor. This water vapor reacts with oxides in the hot-gas-path to form volatile hydroxides and oxyhydroxides. The oxides may be structural oxide components or protective oxides on alloys or non-oxide ceramics. In either case, this enhanced volatilization leads to degradation of components. Reliable thermochemical data for many metal hydroxides and oxyhydroxides has not been available. We review a database put together at NASA over many years based on experimental and ab initio computations for thermochemical data of Al, Si, Ti, Cr, Mn, Y, Zr, La, Ta, Gd, and Yb hydroxides and oxyhydroxides. Experimental methods for measuring thermodynamic quantities of metal hydroxides and oxyhydroxides are limited since the required high temperatures and high pressures preclude many conventional methods. Nonetheless, transpiration has proven a valuable tool in our laboratories for the Si-O-H, Cr-O-H, and Ti-O-H systems. Data are analyzed with second and third law methods. These data can be leveraged with quantum chemistry to provide reliable free energy functions for the third law calculation and comparison to the derived enthalpies of formation. Both wave function and DFT methods can be utilized for deriving the thermodynamic functions for the various metal hydroxides and oxyhydroxides. We have found that, in general, reasonable molecular geometries and spectroscopic data can be derived with a relatively low level of theory, i.e. DFT with the B3LYP functional. Accurate calculations of the enthalpy of formation require higher levels of theory, such as the Coupled Cluster, Singles, Doubles, and perturbative Triples CCSD(T) approach with complete basis sets (CBS). Also, corrections for hindered rotations and anharmonicity are necessary. For some symmetries, the anharmonic correction has proven to be a challenge and we have found that this is only treated properly by certain codes. The database lists the fHo(298), So(298), and Cp in the form Cp = A + BT + CT2 + D/T + E/T2, where A, B, C, D, and E are the fitting constants. Thus, it can be easily used in any of the common computational thermochemistry codes. To date, the database contains 51 gaseous species of the formula MOx(OH)y.

Metal Hydroxides↗
DOE OSTI2020

Spectroscopic and theoretical studies of UN and UN +

The low-energy electronic states of UN and UN+ have been examined using high-level electronic structure calculations and two-color photoionization techniques. The experimental measurements provided an accurate ionization energy for UN (IE = 50 802 +/- 5 cm -1 ). Spectra for UN+ yielded ro-vibrational constants and established that the ground state has the electronic angular momentum projection omega = 4. Ab initio calculations were carried out using the spin-orbit state interacting approach with the complete active space second-order perturbation theory method. A series of correlation consistent basis sets were used in conjunction with small-core relativistic pseudopotentials on U to extrapolate to the complete basis set limits. The results for UN correctly obtained an omega = 3.5 ground state and demonstrated a high density of configurationally related excited states with closely similar ro-vibrational constants. Similar results were obtained for UN + , with reduced complexity owing to the smaller number of outer-shell electrons. The calculated IE for UN was in excellent agreement with the measured value. Improved values for the dissociation energies of UN and UN + , as well as their heats of formation, were obtained using the Feller-Peterson-Dixon composite thermochemistry method, including corrections up through coupled cluster singles, doubles, triples and quadruples. An analysis of the ab initio results from the perspective of the ligand field theory shows that the patterns of electronic states for both UN and UN + can be understood in terms of the underlying energy level structure of the atomic metal ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Systematic parameter inference in stochastic mesoscopic modeling

We propose a method to efficiently determine the optimal coarse-grained force field in mesoscopic stochastic simulations of Newtonian fluid and polymer melt systems modeled by dissipative particle dynamics (DPD) and energy conserving dissipative particle dynamics (eDPD). The response surfaces of various target properties (viscosity, diffusivity, pressure, etc.) with respect to model parameters are constructed based on the generalized polynomial chaos (gPC) expansion using simulation results on sampling points (e.g., individual parameter sets). To alleviate the computational cost to evaluate the target properties, we employ the compressive sensing method to compute the coefficients of the dominant gPC terms given the prior knowledge that the coefficients are “sparse”. The proposed method shows comparable accuracy with the standard probabilistic collocation method (PCM) while it imposes a much weaker restriction on the number of the simulation samples especially for systems with high dimensional parametric space. Fully access to the response surfaces within the confidence range enables us to infer the optimal force parameters given the desirable values of target properties at the macroscopic scale. Moreover, it enables us to investigate the intrinsic relationship between the model parameters, identify possible degeneracies in the parameter space, and optimize the model by eliminating model redundancies. The proposed method provides an efficient alternative approach for constructing mesoscopic models by inferring model parameters to recover target properties of the physics systems (e.g., from experimental measurements), where those force field parameters and formulation cannot be derived from the microscopic level in a straight forward way.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2007

Methods for Characterizing Fine Particulate Matter Using Satellite Remote-Sensing Data and Ground Observations: Potential Use for Environmental Public Health Surveillance

This study describes and demonstrates different techniques for surfacing daily environmental / hazards data of particulate matter with aerodynamic diameter less than or equal to 2.5 micrometers (PM2.5) for the purpose of integrating respiratory health and environmental data for the Centers for Disease Control and Prevention (CDC s) pilot study of Health and Environment Linked for Information Exchange (HELIX)-Atlanta. It described a methodology for estimating ground-level continuous PM2.5 concentrations using B-Spline and inverse distance weighting (IDW) surfacing techniques and leveraging National Aeronautics and Space Administration (NASA) Moderate Resolution Imaging Spectrometer (MODIS) data to complement The Environmental Protection Agency (EPA) ground observation data. The study used measurements of ambient PM2.5 from the EPA database for the year 2003 as well as PM2.5 estimates derived from NASA s satellite data. Hazard data have been processed to derive the surrogate exposure PM2.5 estimates. The paper has shown that merging MODIS remote sensing data with surface observations of PM2.5 not only provides a more complete daily representation of PM2.5 than either data set alone would allow, but it also reduces the errors in the PM2.5 estimated surfaces. The results of this paper have shown that the daily IDW PM2.5 surfaces had smaller errors, with respect to observations, than those of the B-Spline surfaces in the year studied. However the IDW mean annual composite surface had more numerical artifacts, which could be due to the interpolating nature of the IDW that assumes that the maxima and minima can occur only at the observation points. Finally, the methods discussed in this paper improve temporal and spatial resolutions and establish a foundation for environmental public health linkage and association studies for which determining the concentrations of an environmental hazard such as PM2.5 with good accuracy levels is critical.

Al-Hamdan, Mohammad Z.↗
DOE OSTI2025

Niobium coaxial cavities with internal quality factors exceeding 1.4 × 10 9 for circuit quantum electrodynamics

Group-V materials such as niobium and tantalum have become popular choices for extending the performance of circuit quantum electrodynamics (cQED) platforms, allowing for quantum processors and memories with reduced error rates and more modes. The complex surface chemistry of niobium, however, makes identifying the main modes of decoherence difficult at millikelvin temperatures and single-photon powers. We use niobium coaxial quarter-wave cavities to study the impact of etch chemistry, prolonged atmospheric exposure, and the significance of cavity conditions prior to and during cooldown—in particular, niobium hydride evolution—on single-photon coherence. We demonstrate cavities with quality factors Q int ≳ 1.4 × 10 9 in the single-photon regime, a 15-fold improvement over aluminum cavities of the same geometry. We rigorously quantify the sensitivity of our fabrication process to various loss mechanisms and demonstrate a two- to fourfold reduction in the two-level system loss tangent and a three- to fivefold improvement in the residual resistance over traditional buffered chemical polishing etching techniques. Finally, we demonstrate transmon integration and coherent cavity control while maintaining a cavity coherence of 11.3 ms. The accessibility of our method, which can be easily replicated in academic laboratory settings, together with the demonstration of its performance, mark an advancement in three-dimensional cQED.

Oriani, Andrew E. [Chicago U., EFI; Chicago U.] (O↗
DOE OSTI2018

The MidAmerica Regional Microgrid Education and Training (MARMET) Consortium

The primary goal of this project was to integrate cutting-edge research and advanced instructional methods to create a flexible, evolving approach to microgrid and distributed energy resources training for all levels of student. This goal entailed the rapid development of modular material to capture and reflect the newest trends in electric power microgrid engineering and to make it available in traditional and non-traditional settings. It was our goal to develop course material that can be readily integrated into either existing courses or organized into new courses. The target audiences include technicians, contractors and consultants, inspectors, policy makers, supervisors, and engineers and undergraduate and graduate students. The main project objectives were to: 1) Perform a gap analysis to identify the research/educational/training needs and define specific implementation plans for these activities in distributed technology and Smart Grid power engineering by working with Department of Energy, the National Network Administrator (NNA) and other Distributed Technology Training Consortia (DTTC). 2) Develop learning content related to, and driven by, microgrid research, consisting of one or more multimedia-based modules. Over the life of the project MARMET provided training to 11,012 students and developed 154,432 contact hours of material (see the IREC NNA, DE-EE0006342, final project report for added details on MARMET evaluation and assessment metrics, as well as an overview of the entire GEARED network. 3) Provide a variety of delivery mechanisms and venues for face-to-face and on-line instruction in power system engineering and related smart grid operations, including university-based courses, short courses, and workshops. 4) Assemble and engage highly-qualified advisory and steering committees of experts from utilities, universities, national laboratories, and product suppliers for this DTTC, to guide and advise the activities of the DTTC, and to assist in creating student internships, coops, research projects and academic competitions for GEARED students within the DTTC and nationally. 5) Convene regular meetings of Consortia partners to disseminate research results among the participants (universities, utilities, and industry). 6) Develop recruitment mechanisms to publicize GEARED student opportunities and highlight the educational benefits of GEARED participation to assure long-term sustainability of student recruitment and retention. 7) Participate in GEARED National Network activities to identify and adopt best practices across all GEARED consortia. 8) Organize, host and manage at least one annual Student-Centered Research Conference on behalf of the GEARED Network during the period of performance; participate in each annual national Student-Centered Research Conference.

14 SOLAR ENERGY↗
NASA NTRS1992

A new scheme for multidimensional line transfer. II - ETLA method in one dimension with application to iron K-alpha lines

The 1D version of the radiation hydrodynamics computer code ALTAIR is discribed. It is an implementation of the equivalent two-level atom method, and also incorporates a variety of other iterative techniques to achieve a fast, accurate solution of the problem of coupled atomic kinetics and radiative transfer. All the techniques are described in sufficient detail to enable their use by others. The application of the program is illustrated by a set of calculations of the iron X-ray emission spectrum from intercloud hot gas that may exist in the broad-line region of active galactic nuclei. These calculations demonstrate that such spectra may be a rich load to mine for information about the hot gas in AGNs, and also that the concept of 'the iron K-alpha line' inadequately depicts the spectrum.

Castor, John I.↗
NASA NTRS1992

An Integrated Planning Representation Using Macros, Abstractions, and Cases

Planning will be an essential part of future autonomous robots and integrated intelligent systems. This paper focuses on learning problem solving knowledge in planning systems. The system is based on a common representation for macros, abstractions, and cases. Therefore, it is able to exploit both classical and case based techniques. The general operators in a successful plan derivation would be assessed for their potential usefulness, and some stored. The feasibility of this approach was studied through the implementation of a learning system for abstraction. New macros are motivated by trying to improve the operatorset. One heuristic used to improve the operator set is generating operators with more general preconditions than existing ones. This heuristic leads naturally to abstraction hierarchies. This investigation showed promising results on the towers of Hanoi problem. The paper concludes by describing methods for learning other problem solving knowledge. This knowledge can be represented by allowing operators at different levels of abstraction in a refinement.

Baltes, Jacky↗
NASA NTRS1997

Global Pattern of Potential Evaporation Calculated from the Penman-Monteith Equation Using Satellite and Assimilated Data

Potential evaporation (E(0)) has been found to be useful in many practical applications and in research for setting a reference level for actual evaporation. All previous estimates of regional or global E(0) are based upon empirical formulae using climatologic meteorologic measurements at isolated stations (i.e., point data). However, the Penman-Monteith equation provides a physically based approach for computing E(0), and by comparing 20 different methods of estimating E(0), Jensen et al. (1990) showed that the Penman-Monteith equation provides the most accurate estimate of monthly E(0) from well-watered grass or alfalfa. In the present study, monthly total E(0) for 24 months (January 1987 to December 1988) was calculated from the Penman-Monteith equation, with prescribed albedo of 0.23 and surface resistance of 70 s/m, which are considered to be representative of actively growing well-watered grass covering the ground. These calculations have been done using spatially representative data derived from satellite observations and data assimilation results. Satellite observations were used to obtain solar radiation, fractional cloud cover, air temperature, and vapor pressure, while four-dimensional data assimilation results were used to calculate the aerodynamic resistance. Meteorologic data derived from satellite observations were compared with the surface measurements to provide a measure of accuracy. The accuracy of the calculated E(0) values was assessed by comparing with lysimeter observations for evaporation from well-watered grass at 35 widely distributed locations, while recognizing that the period of present calculations was not concurrent with the lysimeter measurements and the spatial scales of these measurements and calculations are vastly different. These comparisons suggest that the error in the calculated E(0) values may not be exceeded, on average, 20% for any month or location, but are more likely to be about 15%. These uncertainties are difficult to quantify for mountainous areas or locations close to extensive water bodies. The difference between the calculated and observed E(0) is about 5% when all month and locations were considered. Errors are expected to be less than 15% for averages of E(0) over large areas or several months. Further comparisons with lysimeter observations could provide a better appraisal of the calculated values. Global pattern of E(0) was presented, together with zonal average values.

Choudhury, Bhaskar J.↗