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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Proton Diffusion in Liquid 1,2,3-Triazole Studied by Incoherent Quasi-Elastic Neutron Scattering

Improving the proton transport in polymer electrolytes impacts the performance of next-generation solid-state batteries. However, little is known about proton conductivity in nonaqueous systems due to the lack of an appropriate level of fundamental understanding. Here, we studied the proton transport in small molecules with dynamic hydrogen bonding, 1,2,3-triazole, as a model system of proton hopping in a nonaqueous environment using incoherent quasi-elastic neutron scattering. By using the jump-diffusion model, we identified the elementary jump-diffusion motion of protons at a much shorter length scale than those by nuclear magnetic resonance and impedance spectroscopy for the estimated long-range diffusion. In addition, a spatially restricted diffusive motion was observed, indicating that proton motion in 1,2,3-triazole is complex with various local correlated dynamics. In conclusion, these correlated dynamics will be important in elucidating the nature of the proton dynamics in nonaqueous systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Grain mantles: The impact on grain evolution and selective extinction

Depletion studies are used to infer the presence of mantles and to constrain grain evolutionary models in the diffuse interstellar medium. The presence of these mantles appears to be important in the evolution of the grains inside diffuse as well as dense clouds. In dense clouds where the element-to-element abundances sometimes differ from those found in diffuse clouds, empirical relationships are starting to emerge between gas abundances and various types of peculiar selective extinction. These peculiar extinction curves may be the results of nonvolatile mantle formation on grain cores or may reflect chemical differences due to variations in the intrinsic metalicity from one cloud to another. A simple model of the time evolution of a parcel of gas and dust as observed by the depletion of two elements is presented. Different studies of grain evolution and selective extinction are discussed and compared.

Joseph, Charles L.↗
DOE OSTI2017

Influence of multi-species solute transport on modeling of hydrated Portland cement leaching in strong nitrate solutions

The differences between the predictions of Fickian diffusion and Nernst-Planck electro-diffusion based reactive transport models are investigated in the context of an important practical problem – leaching of Portland cement in strong nitrate porewater solutions under saturated conditions. Numerical results are presented for three distinct porewater solutions: deionized water, ammonium nitrate solution, and diluted porewater from a cementitious low-activity nuclear waste form. Solute concentrations predicted by the two transport models show significant differences: as much as a factor of two for ammonium nitrate leaching and as much as a factor of four for waste form leaching; whereas, negligible differences are observed for deionized water leaching. The major conclusion is that Fickian diffusion may be accurate enough for deionized water leaching, but electro-diffusion should be considered in the reactive solute transport modeling of ammonium nitrate decalcification and in the degradation modeling of cementitious materials exposed to nuclear waste form solutions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Differences in chemical evolution between isolated and embedded prestellar cores

Models of prestellar cores often assume that the cores are isolated from their environment – material outside the core boundary plays no role in the subsequent evolution. This is unlikely to be the case in reality, where cores are located within hierarchically substructured molecular clouds. Here, we investigate the dynamical and chemical evolution of prestellar cores, modelled as Bonnor–Ebert spheres, and show that the density of the ambient medium has a large impact on the resulting chemical properties of the cores. Models embedded in high-density, low-temperature surroundings have greatly enhanced abundances of several molecules, such as CO and CS, compared to models with more diffuse surroundings, corresponding to relatively isolated cores. The predicted intensities and profile shapes of molecular lines are also affected. The density of the ambient medium has a stronger effect on the chemical evolution than whether the cores are initially in or out of equilibrium. This suggests that the impact of environment cannot be neglected when modelling chemistry in prestellar cores; the results of these models are highly sensitive to the assumptions made about the core surroundings.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Steepened structures in equatorial spread F. 2: Theory

This paper investigates the properties of a one-dimensional fluid model of plasma convection in the equatorial F region ionosphere. The model equations are similar in form to Burgers equation except for additional higher-order spatial derivatives. Like Burgers equation, solution to the model have the form of propagating, shocklike structures. Numerical simulations of the model closely resemble the steepened structures observed by sounding rocket plasma density probes within equatorial spread F. Simulated denstiy power spectra, like the spectra computed from in situ data, seem to possess power law forms with a break at wavelengths of about 100 m. The precise wavenumber of the spectral break is determined by the ambipolar diffusion coefficient. The model predicts that electric field fluctuations perpendicular to the direction of plasma steepening should be proportional to the plasma density fluctuations. Electric field fluctuations parallel to the steepening will be due primarily to the ambipolar field and have a Boltzmann relationship with density (square of the absolute value of delta E) approximately equal to (K(exp 2))(square of the absolute value of (delta n/n)). At wavelengths less than about 300 m, the ambipolar field should be the dominant component of the total field intensity.

Hysell, D. L↗
DOE OSTI2026

Hydration size-dependent transport of ions across nanoporous graphene membranes

Nanoporous atomically-thin membranes are promising candidates for metal ion separations due to their chemical stability and high permeance and selectivity, but experimental evidence of the mechanisms responsible for ion-ion selectivity is sparse. Here, in this work, we measured the simultaneous diffusion of a dilute mixture of ten different Group I, Group II, and rare earth cations in a salt background across nanoporous graphene (NPG) membranes with sub-nanometer pores. The membranes exhibited ion-ion selectivity, including between similarly-charged ions. Cation transport was governed primarily by the hydrated ion size that was consistent with continuum models of ion diffusion, with additional influence of the ionic charge. Selectivity enhancement was achieved by modifying ion sizes using an ion-selective complexing agent. Our study provides evidence of the importance of size-sieving and electrostatic mechanisms governing ion transport across NPG, and allows for quantitative prediction of transport rates to guide future development of ion-selective atomically-thin membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Central Corneal Edema with Scleral-Lens Wear

Purpose: To assess the safety of scleral-lens designs, we model and clinically assess central corneal edema induced by scleral-lens wear for healthy subjects. Materials and Methods: Typically, central corneal swelling during scleral-lens wear is measured using optical coherence tomography (OCT). Transport resistances are modeled for oxygen diffusion through the scleral lens and post-lens tear-film (PoLTF), and into the cornea. Oxygen deficiency in the cornea activates anaerobic metabolic reactions that induce corneal edema. Oxygen permeability, carbon-dioxide permeability, settled-lens PoLTF thickness, and scleral-lens thickness are varied in the calculations to mimic different lens fits. Results: Transport modeling predicts that for open eyes, increasing PoLTF thickness from 50 to 400 µm increases central corneal swelling by approximately 1–1.5% when oxygen transmissibility ( Dk/L ) is greater than 10 hBarrer/cm (i.e., hectoBarrer/cm). Although swelling is larger for oxygen Dk/L < 10 hBarrer/cm, PoLTF thickness has minimal impact in this range. For open eye, oxygen transmissibility of the lens plays a significant role in corneal edema, but is negligible when oxygen Dk/L is > 40 hBarrer/cm. For closed eye, central corneal swelling is greater than 5% for an oxygen Dk/L range of 0–100 hBarrer/cm with typical lens-fitting parameters. For carbon-dioxide transmissibilities increasing from 50 to 250 hBarrer/cm and with a fixed oxygen Dk/L of 25 hBarrer/cm, calculated swelling diminishes by an additional 0.5%. Comparison of model calculations to clinical-swelling data is within the error range of the clinical measurements. Conclusions: Oxygen/metabolite transport calculations for open-eye scleral-lens wear demonstrate that normal PoLTF thicknesses fitted by clinicians (i.e., PoLTF thicknesses < 400 µm) with modern scleral lenses (i.e., oxygen Dk/L > 25 hBarrer/cm) produce corneal swelling of less than 2% in agreement with experiment. Therefore, scleral lenses prescribed today evoke less than physiological hypoxic swelling (i.e., less than 4%) for healthy corneas during open-eye. Closed-eye wear, however, appears clinically unsafe.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Defect-mediated diffusion of implanted Mg in GaN: Suppressing dopant redistribution by sequential thermal and microwave annealing

The diffusion behavior of Mg in Mg/N co-implanted GaN is investigated in response to a set of annealing conditions and methodologies, namely, 1000 °C/30 min thermal anneal, by high-temperature pulsed gyrotron microwave annealing at 1420 or 1500 °C, or by thermal and microwave annealing, sequentially. After 1000 °C annealing, the diffusion of Mg in GaN is found to be negligible, as measured by secondary ion mass spectrometry. Annealing by gyrotron microwave annealing alone induces the diffusion of Mg at a rate on the order of 10 −12 cm 2 /s. However, the use of a thermal anneal before microwave gyrotron annealing reduces this rate by an order of magnitude to 10 −13 cm 2 /s. We find that a model that considers Mg diffusion from an inhomogeneous medium that contains a defect-rich implanted region near-surface to a relatively pristine region below the implant range better explains the observed diffusion behavior than a conventional model that assumes a homogeneous medium. By analyzing the diffusion behavior using the Boltzmann–Matano method, we present a discussion of reduction in [V Ga ] by thermal annealing at 1000 °C, leading to a suppressed diffusion coefficient during subsequent high-temperature annealing relative to diffusion after 1420/1500 °C annealing alone. This effect holds potential for improvement in the precision of selectively doped regions for future applications based on the (Al)GaN material system. An improved field profile control in real devices can increase the breakdown and current-handling capabilities in power electronic applications.

Meyers, V.↗
DOE OSTI2019

Growth of Nb 3 Sn coating in tin vapor-diffusion process

The potential of Nb 3 Sn for superconducting radio frequency (SRF) cavities is widely recognized and renewed R&D efforts continue to bring new insights about the material's structure and properties. Here, we have systematically coated niobium with Nb 3 Sn for different durations, and several of them were coated over ("overcoat") multiple times, to elucidate the growth kinetics of Nb 3 Sn during tin vapor diffusion process. Analysis of coated samples is consistent with the model in which tin diffuses via grain boundaries to the Nb 3 Sn-Nb interface, where the growth of Nb 3 Sn into the Nb bulk takes place. Similar scaling laws were found for Nb 3 Sn grain growth and layer thickness. Non-parabolic layer growth is consistent with significant grain growth, which reduces the number of Sn transport channels. Examination of patchy region in Nb 3 Sn coating, revealing large single crystalline grains, points to impeded Nb 3 Sn layer growth due to low grain boundary density, resulting in a significantly thinner coating in those areas.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Parameter extraction and transistor models

Using specified mathematical models of the MOSFET device, the optimal values of the model-dependent parameters were extracted from data provided by the Jet Propulsion Laboratory (JPL). Three MOSFET models, all one-dimensional were used. One of the models took into account diffusion (as well as convection) currents. The sensitivity of the models was assessed for variations of the parameters from their optimal values. Lines of future inquiry are suggested on the basis of the behavior of the devices, of the limitations of the proposed models, and of the complexity of the required numerical investigations.

Rykken, Charles↗
NASA NTRS1999

Vortex/Flame Interactions in Microgravity Pulsed Jet Diffusion Flames

The problem of vortex/flame interaction is of fundamental importance to turbulent combustion. These interactions have been studied in normal gravity. It was found that due to the interactions between the imposed disturbances and buoyancy induced instabilities, several overall length scales dominated the flame. The problem of multiple scales does not exist in microgravity for a pulsed laminar flame, since there are no buoyancy induced instabilities. The absence of buoyant convection therefore provides an environment to study the role of vortices interacting with flames in a controlled manner. There are strong similarities between imposed and naturally occurring perturbations, since both can be described by the same spatial instability theory. Hence, imposing a harmonic disturbance on a microgravity laminar flame creates effects similar to those occurring naturally in transitional/turbulent diffusion flames observed in microgravity. In this study, controlled, large-scale, axisymmetric vortices are imposed on a microgravity laminar diffusion flame. The experimental results and predictions from a numerical model of transient jet diffusion flames are presented and the characteristics of pulsed flame are described.

Bahadori, M. Y.↗
NASA NTRS1999

The Role of Gravity Waves in Generating Equatorial Oscillations in Modulating Atmospheric Tides

We discuss a Numerical Spectral Mode (NSM) that extends from the ground up into the thermosphere and incorporates Hines' Doppler spread parameterization (DSP) for small scale gravity waves (GW). This model is applied to describe the seasonal variations in the mean zonal circulation, the semi-annual and quasi-biennial oscillations (SAO and QBO), as well as the tides and planetary waves in the middle atmosphere. Initial results showed that this model can reproduce the salient features observed, including the QBO extending into the upper mesosphere inferred from UARS measurements. The model has now been extended to simulate also: (a) the zonal circulation of the lower stratosphere and upper troposphere, and (b) the upwelling at equatorial latitudes associated with the Brewer Dobsen circulation that affects the dynamics significantly as pointed out by Dunkerton. Upward vertical winds increase the period of the QBO observed from the ground. To compensate for that, one needs to increase in the model the eddy diffusivity and the GW momentum flux, bringing the latter closer to values recommended in the DSP. This development is conducive to extending the QBO and SAO to higher latitudes through global scale momentum redistribution. Multi-year interannual oscillations are generated through wave filtering by the solar driven annual oscillation in the zonal circulation. In a 3D version of the model, wave momentum is absorbed and dissipated by tides and planetary waves. A somewhat larger GW source (well within the DSP range) is then required to generate realistic QBO and SAO amplitudes. Since GW momentum is deposited in the altitude regime of increasing winds, the amplitude of the diurnal tide is amplified and its vertical wavelength is reduced at altitudes between 70 and 120 km. Wave filtering by the mean zonal circulation causes the GW flux to peak during equinox, and this produces a large semi-annual variation in the tide that has been observed on UARS. Without the diurnal tide, the semidiurnal tide would also be modulated in this way. But the diurnal tide filters out the GW preferentially during equinox, so that the semidiurnal tide tends to peak during solstice. Under the influence of GW, the tides are modulated significantly by planetary waves that are generated preferentially during solstice in part due to baroclinic instability.

Mayr, H. G.↗
NASA NTRS2011

Episodes of Cross-Polar Transport in the Arctic Troposphere During July 2008 as Seen from Models, Satellite, and Aircraft Observations

During the POLARCAT summer campaign in 2008, two episodes (2 5 July and 7 10 July 2008) occurred where low-pressure systems traveled from Siberia across the Arctic Ocean towards the North Pole. The two cyclones had extensive smoke plumes from Siberian forest fires and anthropogenic sources in East Asia embedded in their associated air masses, creating an excellent opportunity to use satellite and aircraft observations to validate the performance of atmospheric transport models in the Arctic, which is a challenging model domain due to numerical and other complications. Here we compare transport simulations of carbon monoxide (CO) from the Lagrangian transport model FLEXPART and the Eulerian chemical transport model TOMCAT with retrievals of total column CO from the IASI passive infrared sensor onboard the MetOp-A satellite. The main aspect of the comparison is how realistic horizontal and vertical structures are represented in the model simulations. Analysis of CALIPSO lidar curtains and in situ aircraft measurements provide further independent reference points to assess how reliable the model simulations are and what the main limitations are. The horizontal structure of mid-latitude pollution plumes agrees well between the IASI total column CO and the model simulations. However, finer-scale structures are too quickly diffused in the Eulerian model. Applying the IASI averaging kernels to the model data is essential for a meaningful comparison. Using aircraft data as a reference suggests that the satellite data are biased high, while TOMCAT is biased low. FLEXPART fits the aircraft data rather well, but due to added background concentrations the simulation is not independent from observations. The multi-data, multi-model approach allows separating the influences of meteorological fields, model realisation, and grid type on the plume structure. In addition to the very good agreement between simulated and observed total column CO fields, the results also highlight the difficulty to identify a data set that most realistically represents the actual pollution state of the Arctic atmosphere.

Sodemann, H.↗
NASA NTRS2018

Preliminary Evaluation of the Simplified Higher Order Closure (SHOC) in the NASA Goddard Earth Observing System (GEOS)

Here we evaluate alternative planetary boundary layer (PBL) schemes in the NASA Goddard Earth Observing System (GEOS) model. The model currently calculates turbulent diffusivities with a local Richardson number-based scheme for stable layers, and a K-profile scheme with surface- and cloud-driven plumes based on Lock et al. (2000) for unstable layers. In this study, these are replaced with the TKE-based Simplified Higher Order Closure (SHOC). SHOC combines a 1.5-order turbulence closure with a double-Gaussian PDF serving as a subgrid condensation scheme. The new diffusivity calculations are paired with two new shallow mass flux schemes. First, the University of Washington shallow cumulus scheme of Park and Bretherton (2009), a buoyancy-sorting entraining-detraining bulk plume with overshooting entrainment and a TKE/CIN-based closure. Second, an Eddy Diffusivity Mass Flux (EDMF) scheme based on the multiple plume model of Suselj et al. (2013) with stochastic lateral entrainment. Global climatologies of low level temperature, humidity, and wind are evaluated against MERRA-2 and ERA-Interim reanalyses, and significant reductions in bias are seen with both mass flux schemes. The diurnal cycle over the continental United States is evaluated using MERRA-2 and an in situ network of surface Lidar profilers.

Arnold, Nathan↗
NASA NTRS1974

A new model of atmospheric gamma rays and its implications for measurement of diffuse cosmic gamma rays from within the atmosphere

A semi-empirical model is discussed which describes atmospheric gamma rays in the range 0.3 less then or equal to E less than or equal to 10 MeV based on the production per unit mass of air. The model is based on the concept of a source strength (photon/g sec MeV) which is energy- and depth-dependent, and derived from measured fluxes. Quantities such as directional fluxes, angular distributions, and growth curves are calculated directly from this model. The source function is described by four energy-dependent parameters determined empirically from fluxes measured with a 7.5 cm x 7.5 cm Nal counter over the atmospheric depth range from 3.5 to 500 g/sq cm. From S(E,x), obtained for both continuum and discrete gamma rays at lambda = 40 deg, the depth and angle dependence of directional fluxes were calculated. Growth-curve predictions needed to separate atmospheric from diffuse cosmic fluxes were determined.

Matteson, J. L.↗
DOE OSTI2025

An end-to-end deep learning method for solving nonlocal Allen–Cahn and Cahn–Hilliard phase-field models

Here, we propose an efficient end-to-end deep learning method for solving nonlocal Allen–Cahn (AC) and Cahn–Hilliard (CH) phase-field models. One motivation for this effort emanates from the fact that discretized partial differential equation-based AC or CH phase-field models result in diffuse interfaces between phases, with the only recourse for remediation is to severely refine the spatial grids in the vicinity of the true moving sharp interface whose width is determined by a grid-independent parameter that is substantially larger than the local grid size. In this work, we introduce non-mass conserving nonlocal AC or CH phase-field models with regular, logarithmic, or obstacle double-well potentials. Because of non-locality, some of these models feature totally sharp interfaces separating phases. The discretization of such models can lead to a transition between phases whose width is only a single grid cell wide. Another motivation is to use deep learning approaches to ameliorate the otherwise high cost of solving discretized nonlocal phase-field models. To this end, loss functions of the customized neural networks are defined using the residual of the fully discrete approximations of the AC or CH models, which results from applying a Fourier collocation method and a temporal semi-implicit approximation. To address the long-range interactions in the models, we tailor the architecture of the neural network by incorporating a nonlocal kernel as an input channel to the neural network model. We then provide the results of extensive computational experiments to illustrate the accuracy, predictive capabilities, and cost reductions of the proposed method.

42 ENGINEERING↗
NASA NTRS1984

The global distribution of thermospheric odd nitrogen for solstice conditions during solar cycle minimum

A two-dimensional model of odd nitrogen in the thermosphere and upper mesosphere is described. The global distributions of nitric oxide and atomic nitrogen are calculated for the solstice period for quiet and moderate magnetic activity during the solar minimum period. The effect of thermospheric transport by winds is investigated along with the importance of particle-induced ionization in the auroral zones. The results are compared with rocket and satellite measurements, and the sensitivity of the model to eddy diffusion and neutral winds is investigated. Downward fluxes of NO into the mesosphere are given, and their importance for stratospheric ozone is discussed. The results show that the summer-to-winter pole meridional circulation transports both NO and N(S-4) across the solar terminator into the polar night region where there is a downward vertical transport toward the mesosphere. The model shows that odd nitrogen densities at high winter latitudes are entirely controlled by particle precipitation and transport processes.

Gerard, J.-C.↗
NASA NTRS1991

Positron annihilation radiation from the Galactic center region

Observations show that there are two components of positron annihilation radiation from the region of the Galactic center: a variable component resulting from one or just a few compact sources at or near the Galactic center and a steady, diffuse component resulting from positron annihilation in the Galactic disk. The diffuse component is modeled using the observed longitude distributions of 70-150 MeV gamma rays, CO, and hot plasma revealed by Fe line emission. Recent results on positron annihilation in the interstellar medium are reviewed and the implications of the annihilation processes on the fraction of positrons annihilating via positronium and on the shape of the 511 keV annihilation line are discussed. The sources of diffuse Galactic positrons are also reviewed and the nature of the compact source of annihilation radiation near the Galactic center is discussed.

Ramaty, R.↗