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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Absorption by H2O and H2O-N2 mixtures at 153 GHz

New experimental data on and a theoretical analysis of the absorption coefficient at 153 GHz are presented for pure water vapor and water vapor-nitrogen mixtures. This frequency is 30 GHz lower than the resonant frequency of the nearest strong water line (183 GHz) and complements our previous measurements at 213 GHz. The pressure dependence is observed to be quadratic in the case of pure water vapor, while in the case of mixtures there are both linear and quadratic density components. By fitting our experimental data taken at several temperatures we have obtained the temperature dependence of the absorption. Our experimental data are compared to several theoretical models with and without a continuum contribution, and we find that none of the models is in very good agreement with the data; in the case of pure water vapor, the continuum contribution calculated using the recent theoretical absorption gives the best results. In general, the agreement between the data and the various models is less satisfactory than found previously in the high-frequency wing. The anisotropy in the observed absorption differs from that currently used in atmospheric models.

Bauer, A.↗
DOE OSTI2021

Deep glassy state dynamic data challenge glass models: Configurational entropy models

This work was the result of the student's (Dongjie Chen) qualifying exam response. In it the experimental observation from our labs that the relaxation times of ultrastable glasses (a 20 million year old amber and a vapor deposited amorphous teflon) do not follow the expected Vogel-Fulcher or WLF types of divergence as the temperatures fall below the glass transition temperature. In the work we evaluated several theories by considering them in different ways. We used them as generally used and show that they do not capture the non-diverging behavior. Because the models were all entropy-based models, we also considered the possibility that the temperature dependence of the entropy used in the models is incorrect and chose two ways of estimating the entropy that do not follow the classical theoretical models. First we used the actually measured calorimetric response for the two ultrastable glasses, and we used the Milchev model, which does not go to zero above 0 Kelvin. Both of these approaches led to improved agreement between the theories and the experimental data. Finally, we also asked what the temperature dependence of the entropy would have to be so that the models agreed with the observed data. In some cases the entropy so-calculated was reasonable, while in others it was unphysical. In sum, the important point of the work is that the observation of non-diverging time-scales that suggest that there is no ideal glass transition can be reasonably captured by current theories if they take more realistic models of the entropy than is usually the case.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Systematics in asteroseismic modelling: application of a correlated noise model for oscillation frequencies

ABSTRACT The detailed modelling of stellar oscillations is a powerful approach to characterizing stars. However, poor treatment of systematics in theoretical models leads to misinterpretations of stars. Here, we propose a more principled statistical treatment for the systematics to be applied to fitting individual mode frequencies with a typical stellar model grid. We introduce a correlated noise model based on a Gaussian process (GP) kernel to describe the systematics given that mode frequency systematics are expected to be highly correlated. We show that tuning the GP kernel can reproduce general features of frequency variations for changing model input physics and fundamental parameters. Fits with the correlated noise model better recover stellar parameters than traditional methods that either ignore the systematics or treat them as uncorrelated noise.

Li, Tanda (ORCID:0000000163962563)↗
NASA NTRS1991

Segregation parameters and pair-exchange mixing models for turbulent nonpremixed flames

The progress of chemical reactions in nonpremixed turbulent flows depends on the coexistence of reactants, which are brought together by mixing. The degree of mixing can strongly influence the chemical reactions and it can be quantified by segregation parameters. In this paper, the relevance of segregation parameters to turbulent mixing and chemical reactions is explored. An analysis of the pair-exchange mixing models is performed and an explanation is given for the peculiar behavior of such models in homogeneous turbulence. The nature of segregation parameters in a H2/Ar-air nonpremixed jet flame is investigated. The results show that Monte Carlo simulation with the modified Curl's mixing model predicts segregation parameters in close agreement with the experimental values, providing an indirect validation for the theoretical model.

Chen, J.-Y.↗
NASA NTRS2015

Thermodynamic Derivation of the Activation Energy for Ice Nucleation

Cirrus clouds play a key role in the radiative and hydrological balance of the upper troposphere. Their correct representation in atmospheric models requires an understanding of the microscopic processes leading to ice nucleation. A key parameter in the theoretical description of ice nucleation is the activation energy, which controls the flux of water molecules from the bulk of the liquid to the solid during the early stages of ice formation. In most studies it is estimated by direct association with the bulk properties of water, typically viscosity and self-diffusivity. As the environment in the ice-liquid interface may differ from that of the bulk, this approach may introduce bias in calculated nucleation rates. In this work a theoretical model is proposed to describe the transfer of water molecules across the ice-liquid interface. Within this framework the activation energy naturally emerges from the combination of the energy required to break hydrogen bonds in the liquid, i.e., the bulk diffusion process, and the work dissipated from the molecular rearrangement of water molecules within the ice-liquid interface. The new expression is introduced into a generalized form of classical nucleation theory. Even though no nucleation rate measurements are used to fit any of the parameters of the theory the predicted nucleation rate is in good agreement with experimental results, even at temperature as low as 190 K, where it tends to be underestimated by most models. It is shown that the activation energy has a strong dependency on temperature and a weak dependency on water activity. Such dependencies are masked by thermodynamic effects at temperatures typical of homogeneous freezing of cloud droplets; however, they may affect the formation of ice in haze aerosol particles. The new model provides an independent estimation of the activation energy and the homogeneous ice nucleation rate, and it may help to improve the interpretation of experimental results and the development of parameterizations for cloud formation.

Cirrus clouds↗
DOE OSTI2025

Optical and Plasmonic Properties of High-Electron-Density Epitaxial and Oxidative Controlled Titanium Nitride Thin Films

The present paper reports on the fabrication, detailed structural characterizations, and theoretical modeling of titanium nitride (TiN) and its isostructural oxide derivative, titanium oxynitride (TiNO) thin films that have excellent plasmonic properties and that also have the potential to overcome the limitation of noble metal and refractory metals. The TiNO films deposited at 700 °C in high vacuum conditions have the highest reflectance (R = ~ 95%), largest negative dielectric constant (ε 1 = –161), and maximal plasmonic figure of merit (FoM = –ε 1 /ε 2 ) of 1.2, followed by the 600 °C samples deposited in a vacuum (R = ~ 85%, ε 1 = –145, FoM = 0.8) and 700 °C–5 mTorr sample (R = ~ 82%, ε 1 = –8, FoM = 0.3). To corroborate our experimental observations, we calculated the phonon dispersions and Raman active modes of TiNO by using the virtual crystal approximation. From the experimental and theoretical studies, a multilayer optical model has been proposed for the TiN/TiNO epitaxial thin films for obtaining individual complex dielectric functions from which many other optical parameters can be calculated. The advantages of oxide derivatives of TiN are the continuation of similar free electron density as in TiN and the acquisition of additional features such as oxygen-dependent semiconductivity with a tunable bandgap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

High-temperature shock formation of N2 and organics on primordial Titan

Theoretical models suggest that the initial form of nitrogen in Titan's atmosphere may have been NH3. The possible importance of strong shocks produced during high-velocity impacts accompanying the late stages of accretion are investigated as a method for converting NH3 to N2, of which Titan's atmosphere is now primarily composed. The focused beam of a high-power laser is used to simulate the effects of an impact in Titan's atmosphere. For mixtures of 10, 50, and 90 percent NH3, yields of 0.25, 1, and 6 x 20 to the 17th molecules of N2 per joule, respectively, were obtained. It is also found that the yield of HCN is comparable to that for N2. Several other hydrocarbons are produced, many with yields in excess of theoretical high-temperature-equilibrium models. The above yields, when combined with models of the satellite's accretion, result in a total N2 production comparable to that present in TItan's atmosphere and putative ocean.

Mckay, Christopher P.↗
NASA NTRS1975

On an integro-differential equation model for the study of the response of an acoustically coupled panel

The response of a clamped panel to supersonically convected turbulence is considered. A theoretical model in the form of an integro-differential equation is employed that takes into account the coupling between the panel motion and the surrounding acoustic medium. The kernels of the integrals, which represent induced pressures due to the panel motion, are Green's functions for sound radiations under various moving and stationary sources. An approximate analysis is made by following a finite-element Ritz-Galerkin procedure. Preliminary numerical results, in agreement with experimental findings, indicate that the acoustic damping is the controlling mechanism of the response.

Yen, D. H. Y.↗
NASA NTRS1985

Recent advances in model calculations of the Venus ionosphere

Studies of the basic physical processes which control the behavior of the Venus ionosphere are presented. In particular, the theoretical model studies related to the ionospheric dynamics, nightside ionospheric densities, nightside ionospheric temperatures, and ionospheric magnetic fields are discussed, including analysis of results obtained by the Pioneer Venus Orbiter.

Nagy, A. F.↗
NASA NTRS1991

Models of planetary rings

The Voyager occultations provide several uniform and high quality data sets for Saturn, Uranus, and Neptune. These data are intercompared, and theoretical models for the particle sizes and the particle transport are developed. The major topics covered include: ring size distribution, torques and resonances, and satellite wakes.

Esposito, L. W.↗
NASA NTRS1993

A physical optics/equivalent currents model for the RCS of trihedral corner reflectors

The scattering in the interior regions of both square and triangular trihedral corner reflectors is examined. The theoretical model presented combines geometrical and physical optics (GO and PO), used to account for reflection terms, with equivalent edge currents (EEC), used to account for first-order diffractions from the edges. First-order, second-order, and third-order reflection terms are included. Calculating the first-order reflection terms involves integrating over the entire surface of the illuminated plate. Calculating the second- and third-order reflection terms, however, is much more difficult because the illuminated area is an arbitrary polygon whose shape is dependent upon the incident angles. The method for determining the area of integration is detailed. Extensive comparisons between the high-frequency model, Finite-Difference Time-Domain (FDTD) and experimental data are used for validation of the radar cross section (RCS) of both square and triangular trihedral reflectors.

Balanis, Constantine A.↗
NASA NTRS1994

Magnetic mapping and Birkeland currents in the Toffoletto-Hill and Tsyganenko magnetosphere models

We investigate the mapping of magnetic flux tubes between the high-latitude ionosphere and the equatorial magnetosphere, using the Toffoletto and Hill (1989) theoretical model and the Tsyganenko (1987, 1989) empirical models. In all models, strong distortion of flux tubes occurs near the magnetopause and in the distant tail. These effects are illustrated for various interplanetary magnetic field directions in the Toffoletto and Hill (1989) model and for various Kp values in the Tsyganenko (1987, 1989) model. We calculate the Birkeland current that is actually present in each model (from Ampere's law), as well as the Birkeland current that would be implied if the model were in magnetostatic equilibrium with isotropic plasma pressure (from the Vasyliunas equation). Comparison of the actual and implied Birkeland currents indicates that no physically significant Birkeland current is included in any of the models tested. Each model contains a 'noise' component of Birkeland current that is, however, much smaller in magnitude than the 'real' Birkeland currents that remain to be included.

Ding, Cheng↗
NASA NTRS2006

Self-Consistent Model of Magnetospheric Ring Current and Propagating Electromagnetic Ion Cyclotron Waves: Waves in Multi Ion Magnetosphere - 1

The further development of a self-consistent theoretical model of interacting ring current ions and electromagnetic ion cyclotron waves [Khazanov et al., 2003] is presented. In order to adequately take into account the wave propagation and refraction in a multi-ion plasmasphere, we explicitly include the ray tracing equations in our previous self-consistent model and use the general form of the wave kinetic equation. This is a major new feature of the present model and, to the best of our knowledge, the ray tracing equations for the first time are explicitly employed on a global magnetospheric scale in order to self-consistently simulate spatial, temporal, and spectral evolutions of the ring current and electromagnetic ion cyclotron waves. To demonstrate the effects of EMIC wave propagation and refraction on the EMIC wave energy distributions and evolution we simulate the May 1998 storm. The main findings of our simulation can be summarized as follows. First, due to the density gradient at the plasmapause, the net wave refraction is suppressed, and He(+)-mode grows preferably at plasmapause. This result is in a total agreement with the previous ray tracing studies, and very clear observed in presented B-field spectrograms. Second, comparison the global wave distributions with the results from other ring current model [Kozyra et al., 1997] reveals that our model provides more intense and higher plasmapause organized distributions during the May, 1998 storm period. Finally, the found He(+)-mode energy distributions are not Gaussian distributions, and most important that wave energy can occupy not only the region of generation, i. e. the region of small wave normal angles, but the entire wave normal angle region and even only the region near 90 degrees. The latter is extremely crucial for energy transfer to thermal plasmaspheric electrons by resonant Landau damping, and subsequent downward heat transport and excitation of stable auroral red arcs.

Khazanov, G. V.↗
NASA NTRS2006

Self-Consistent Model of Magnetospheric Ring Current and Propagating Electromagnetic Ion Cyclotron Waves: Waves in Multi-Ion Magnetosphere

The further development of a self-consistent theoretical model of interacting ring current ions and electromagnetic ion cyclotron waves (Khazanov et al., 2003) is presented In order to adequately take into account wave propagation and refraction in a multi-ion magnetosphere, we explicitly include the ray tracing equations in our previous self-consistent model and use the general form of the wave kinetic equation. This is a major new feature of the present model and, to the best of our knowledge, the ray tracing equations for the first time are explicitly employed on a global magnetospheric scale in order to self-consistently simulate the spatial, temporal, and spectral evolution of the ring current and of electromagnetic ion cyclotron waves To demonstrate the effects of EMIC wave propagation and refraction on the wave energy distribution and evolution, we simulate the May 1998 storm. The main findings of our simulation can be summarized as follows. First, owing to the density gradient at the plasmapause, the net wave refraction is suppressed, and He+-mode grows preferably at the plasmapause. This result is in total agreement with previous ray tracing studies and is very clearly found in presented B field spectrograms. Second, comparison of global wave distributions with the results from another ring current model (Kozyra et al., 1997) reveals that this new model provides more intense and more highly plasmapause-organized wave distributions during the May 1998 storm period Finally, it is found that He(+)-mode energy distributions are not Gaussian distributions and most important that wave energy can occupy not only the region of generation, i.e., the region of small wave normal angles, but all wave normal angles, including those to near 90 . The latter is extremely crucial for energy transfer to thermal plasmaspheric electrons by resonant Landau damping and subsequent downward heat transport and excitation of stable auroral red arcs.

Khazanov, G. V.↗
NASA NTRS1996

Thermoplastic Ribbon-Ply Bonding Model

The aim of the present work was to identify key variables in rapid weldbonding of thermoplastic tow (ribbon) and their relationship to matrix polymer properties and to ribbon microstructure. Theoretical models for viscosity, establishment of ply-ply contact, instantaneous (Velcro) bonding, molecular interdiffusion (healing), void growth suppression, and gap filling were reviewed and synthesized. Consideration of the theoretical bonding mechanisms and length scales and of the experimental weld/peel data allow the prediction of such quantities as the time and pressure required to achieve good contact between a ribbon and a flat substrate, the time dependence of bond strength, pressures needed to prevent void growth from dissolved moisture and conditions for filling gaps and smoothing overlaps.

Hinkley, Jeffrey A.↗
DOE OSTI2020

Quantifying Uncertainties of Microscopic Nuclear Theories

The goal of this project was to produce modernized nuclear data libraries of light ion fusion reactions and actinide fission product yields. Such libraries are essential input in both stockpile science but also fundamental science (nucleosynthesis, superheavy nuclei). When such libraries are used to model complex processes involving exotic, very short-lived nuclei that have not been measured experimentally, the underlying nuclear data come from theoretical models, the predictive power of which needs to be quantified, together with its uncertainties. By teaming up nuclear theorists and statisticians, we built comprehensive theoretical frameworks based on the most fundamental theories of fusion and fission that we coupled for the first time with a Bayesian framework with machine learning techniques for uncertainty quantification. Our results include: (1) statistical emulators for neutron-alpha scattering, and the fission product mass yields of neutron-induced fission of 239 Pu, which will enable developers to generate random realizations of the corresponding data for uncertainty quantification (UQ) in applications; (2) the first complete and most accurate ab initio prediction of the S-factor for proton capture on 7 Be, which – combined with UQ – may become the recommended value at solar energies in the next review of solar fusion cross sections; (3) statistical emulators for fission mass yields in the neutron-induced fission of 239 Pu; (4) the first quantification of how uncertainties in nuclear forces impact fission properties that are relevant in nucleosynthesis simulations to explain how heavy elements are formed in the Cosmos.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Incommensurate Spiral Spin Order in CaMn 2 Bi 2 Observed via High-Pressure Neutron Diffraction

Here, high-pressure neutron diffraction is employed to investigate the magnetic behavior of CaMn 2 Bi 2 in extreme conditions. In contrast to antiferromagnetic ordering on Mn atoms reported at ambient pressure, our results reveal that at high pressure, incommensurate spiral spin order emerges due to the interplay between magnetism on the Mn atoms and strong spin–orbit coupling on the Bi atoms: sinusoidal spin order is observed at pressures as high as 7.4 GPa. First-principles calculations with a noncollinear spin orientation demonstrate band crossing behavior near the Fermi level as a result of strong hybridization between the d orbitals of Mn and the p orbitals of Bi atoms. Competing antiferromagnetic order is observed at different temperatures in the partially frustrated lattice. Theoretical models have been developed to investigate spin dynamics. This research provides a unique toolbox for conducting experimental and theoretical magnetic and spin dynamics studies of magnetic quantum materials via high-pressure neutron diffraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Equation of state and strength of diamond in high-pressure ramp loading

Diamond is used extensively as a component in high-energy-density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first-principles theoretical models of equilibrium multiphase EOS, no solid-solid phase changes have been detected, and no general-purpose EOS models match the measured ambient isotherm. We have performed density functional theory (DFT) calculations of the diamond phase to ~10 TPa, well beyond its predicted range of thermodynamic stability, and used these results as the basis of a Mie-Grüneisen EOS. We also performed DFT calculations of the elastic moduli, and calibrated an algebraic elasticity model for use in simulations. We then estimated the flow stress of diamond by comparison with the stress-density relation measured experimentally in ramp-loading experiments. Furthermore, the resulting constitutive model allows us to place a constraint on the Taylor-Quinney factor (the fraction of plastic work converted to heat) from the observation that diamond does not melt on ramp compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗