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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

27 Al NMR diffusometry of Al 13 Keggin nanoclusters

Although nanometer-sized aluminum hydroxide clusters (i.e., ϵ-Al 13 , [Al 13 O 4 (OH) 24 (H 2 O) 12 ] 7+ ) command a central role in aluminum ion speciation and transformations between minerals, measurement of their translational diffusion is often limited to indirect methods. Here, in this work, 27 Al pulsed field gradient stimulated echo nuclear magnetic resonance (PFGSTE NMR) spectroscopy has been applied to the AlO 4 core of the ϵ-Al 13 cluster with complementary theoretical simulations of the diffusion coefficient and corresponding hydrodynamic radii from a boundary element-based calculation. The tetrahedral AlO 4 center of the ϵ-Al 13 cluster is symmetric and exhibits only weak quadrupolar coupling, which results in favorable T 1 and T 2 27 Al NMR relaxation coefficients for 27 Al PFGSTE NMR studies. Stokes–Einstein relationship was used to relate the 27 Al diffusion coefficient of the ϵ-Al 13 cluster to the hydrodynamic radius for comparison with theoretical simulations, dynamic light scattering from literature, and previously published 1 H PFGSTE NMR studies of chelated Keggin clusters. This first-of-its-kind observation proves that 27 Al PFGSTE NMR diffusometry can probe symmetric Al environments in polynuclear clusters of greater molecular weight than previously considered.

27Al↗
DOE OSTI2022

Ionomer Optimization for Hydroxide-Exchange-Membrane Water Electrolyzers Operated with Distilled Water: A Modeling Study

The hydroxide-exchange-membrane water electrolyzer (HEMWE) is a promising means to store intermittent renewable energy in the form of hydrogen chemical energy. The hydroxide-exchange ionomer (HEI) in the gas-evolving electrodes and the hydroxide-exchange membrane (HEM) are key components of HEMWE. In this work, we simulate the cell and examine explicitly the impact of HEI and HEM properties with a focus on improving HEMWE performance when operated with distilled water ( i.e ., no supporting electrolyte). The tradeoff between the ionic conductivity gain and electrochemically active surface area (ECSA) loss is studied. For a constant catalyst loading, distributing more catalyst next to the HEM or making thinner but denser catalyst layer is beneficial for HEMWE performance. The results demonstrate that a higher water diffusion coefficient is desired for HEM to supply reactant water to the cathode. In contrast, a lower water diffusion coefficient is preferred for the cathode HEI to retain the water in the regions with high reaction rates. Overall, the findings provide important insights to optimizing HEI/HEM materials for improved HEMWE performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Theoretical model of vertical distributions of CO and CH4 in the mesosphere and upper stratosphere.

Carbon compounds (CO and CO2) and methane are added to an existing computer program (Shimazaki and Laird, 1970, 1972), which calculates diurnal variations in density distributions of pure oxygen compounds, hydrogen compounds, and nitrogen compounds. For the present model calculations, the original program was modified to calculate the steady-state profiles for all constituents, and then these solutions were used as the initial condition for solving the time-dependent equations. The effects of chemical reactions and vertical eddy diffusion transport on the CH4 and CO concentrations above 40 km, where one-dimensional treatment may not be too inappropriate, are discussed. Some of the 15 constituents included in the computer program interact with CO and CH4 chemically, and CH4 is more sensitive to the eddy diffusion coefficient than any other constituent. Therefore it is easier to determine the most appropriate profile of the eddy diffusion coefficient by comparing the model profile with the observations for CH4.

Shimazaki, T.↗
NASA NTRS1982

Eddy mixing coefficient on Saturn

Data on the composition, thermal structure, and Lyman-alpha dayglow of Saturn, when analyzed in conjunction with photochemical models of the hydrocarbons and the atomic hydrogen production, yield the homopause value of the eddy diffusion coefficient to be approximately 100 million/sq cm per sec. The equatorial value of the eddy diffusion coefficient at the homopause of Saturn is thus found to be approximately 100 times greater than on Jupiter. The mesosphere (and presumably, troposphere) of Saturn appears to be considerably more turbulent than the upper atmosphere of Jupiter.

Atreya, S. K.↗
NASA NTRS1994

Radial diffusion of relativistic electrons in Neptune's magnetosphere

Measurements of greater than or = 1 MeV electrons in Neptune's magnetosphere from L approximately = 4 to 14 are well represented by solutions of a model radial diffusion equation that includes losses due to absorption by the satellite Proteus. The model provides estimates of the radial diffusion coefficient, which is 5 x 10(exp -8) (L/5)(exp 8)/s, and the outer boundary energy spectrum, which is an exponential with an e-folding energy of 0.1 MeV. The diffusion coefficient is consistent with theoretical estimates based on the assumption that diffusion is driven by atmospheric neutral winds.

Selesnick, R. S.↗
DOE OSTI2022

Tritium diffusion and formation in the bulk and defective surface of γ-LiAlO2 pellets: First-principles investigation

In tritium-producing burnable absorber rods (TPBAR), γ-LiAlO2 is used in the form of an annular ceramic pellet enriched with the 6Li isotope. When irradiated in a pressurized water reactor (PWR), the <sup>6</sup>Li pellets absorb neutrons and produce tritium (<sup>3</sup>H) through <sup>6</sup>Li + n <sup>3</sup>H + α. The 3H chemically reacts with the metal getter where it is captured and leads to formation of a metal hydride. For TPBARs to enable effective tritium production in PWRs, we investigated the <sup>3</sup>H diffusion pathways in the bulk and surface of γ-LiAlO<sub>2</sub> with different concentrations of lithium defects. The calculated results for bulk and low-index surfaces, thermal conductivity, 3H activation energy barriers, and the 3H diffusion coefficients in γ-LiAlO<sub>2</sub> are in good agreement with the available experimental values. In the bulk, our results show that the smallest activation energy barrier is 0.63 eV for substitutional <sup>3</sup>H diffusion with a diffusion coefficient of 3.25x10<sup>-12</sup> m<sup>2</sup>/s. After <sup>3</sup>H diffused from bulk to the surface, it could form different species (such as <sup>3</sup>H<sub>2</sub>, <sup>3</sup>H<sub>2</sub>O, C<sup>3</sup>H<sub>4</sub>) depending on the surface structure, vacancy types and the impurity carbon. Our results indicate that the <sup>3</sup>H<sub>2</sub> is the main product from γ-LiAlO<sub>2</sub> pellets. As the number of V<sub>Li</sub> vacancies and <sup>3</sup>H atoms increases under irradiation (<sup>3</sup>H-rich condition), <sup>3</sup>H<sub>2</sub>O release could increase from the surface of γ-LiAlO<sub>2</sub> pellets.

Jia, Ting↗
NASA NTRS1992

Effect of the geomagnetic field on the diffusion of meteor trains

A solution to the problem of the diffusion of a meteor train in the geomagnetic field from an initial line density may be written in closed form in terms of effective diffusion coefficients depending on direction, enabling detailed calculations across the entire range of angle of train to field and relevant heights. While the effective diffusion coefficient in the plane of train and field then remains close to the zero field ambipolar value right up to 90 deg, the effective coefficient in the direction of the normal to plane of train and field drops steadily to its theta = 0 value at theta = 90 deg. At 95 km this corresponds to a change of almost 5 km, in 'diffusion height', that is, the height of an underdense meteor calculated on the basis of the exponential decay of its radar echo. We have estimated the consequent changes in the expected distribution of diffusion heights for various orientations of radar antenna and find the dependence on azimuth is very marked. The effect of the field is relatively minor for a south pointing beam but very strong if the beam is pointing north.

Jones, William↗
DOE OSTI2025

Tritium adsorption and absorption on (100) and (001) surfaces of pure and tin defective zirconium

Zirconium alloys such as zircaloy-4 are used as tritium (T) getter materials in tritium-producing burnable absorber rods (TPBARs) due to their ability to capture T, thereby forming metal hydrides. Developing an understanding of T adsorption onto zircaloy prior to diffusion into the subsurface is relevant for rational tritium getter and TPBAR design, to improve material properties for nuclear applications. Herein, density functional theory calculations revealed the preferred binding sites for T adsorption on Zr(001) and Zr(100). The energy barriers of T transfer, along the surface and from the surface to the subsurface were computed. The adsorption properties of Zr(001) were found to be superior to those of Zr(100). Surface tin impurities were found to strongly repel T. The presence of subsurface and surface tin resulted in higher absorption energy barriers for both the forward and reverse processes. Based on the calculated energy barriers, a surface to surface T diffusion coefficient of 9.53 × 10 -10 m 2 s -1 is expected for pristine Zr(001). Finally, a surface to subsurface T diffusion coefficient on the order of 10 -13 m 2 s -1 is predicted in pristine Zr, decreasing to 10 -19 m 2 s -1 for the transfer with a subsurface tin impurity.

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

The effect of an interaction of magnetic flux and supergranulation on the decay of magnetic plages

This paper studies how the properties of large-scale convection affect the decay of plages. The plage decay, caused by the random-walk dispersion of flux tubes, is suggested to be severely affected by differences between the mean size of cellular openings within and around plages. The smaller cell size within a plage largely explains the smaller diffusion coefficient within plages as compared to that of the surrounding regions. The semipermeability of the plage periphery, together with the dependence of the diffusion coefficient on the flux-tube density, can explain the observed slow decay of plages (predicting a typical life time of about a month for a medium-sized plage), the existence of a well-defined plage periphery, and the observed characteristic mean magnetic flux density of about 100 G. One effect of the slowed decay of the plage by the semipermeability of the plage periphery is the increase of the fraction of the magnetic flux that can cancel with flux of the opposite polarity along the neutral line to as much as 80 percent as compared to at most 50 percent in the case of nonuniform diffusion. This may explain why only a small fraction of the magnetic flux is observed to escape from the plage into the surrounding network.

Schrijver, C. J.↗
DOE OSTI2021

Effect of CO 2 -brine-rock reactions on pore architecture and permeability in dolostone: Implications for CO 2 storage and EOR

Geologic carbon sequestration (GCS) is considered a feasible technology for storing substantive volumes of greenhouse gases in subsurface geological formations. In the reservoir, far from carbon dioxide (CO 2 ) injection wells or in post-injection scenarios, diffusion dominates over advection. This condition conjoins with spatially distributed geochemical reactions to induce heterogeneous changes in pore architecture, i.e. pore body and throat sizes or surface roughness. These changes can affect CO 2 transport properties and storage capacity. In this work, we investigated mineral dissolution and precipitation in dolomite samples saturated with a CO 2 -saturated brine at 93 °C and 34.5 MPa, aged without flow. Two rock types samples, i.e. intergranular- and vuggy-dominant, were selected to investigate changes in pore size, porosity and permeability under reactive conditions. Mineral dissolution and precipitation were characterized using scanning electron microscopy. Changes in pore size were quantified via time-domain nuclear magnetic resonance (TD-NMR) transverse relaxation time (T 2 ) and diffusion coefficient (D) distributions. We show that mineral dissolution likely occurs in highly permeable pathways. These observations are confirmed through analysis of (T 2 ) and diffusion coefficient (D) distributions. In contrast to results during CO 2 -enriched brine continuous injection, mineral precipitation was observed in micropores. The leftward shift of the T 2 peaks, corresponding to micropores, also evidenced mineral precipitation in lowpermeability zones. However, microscale alterations resulted only in a subtle increase in porosity and permeability. Results in this study shed light on effects of geochemical reactions on alteration of rock properties in diffusion-dominated regions during CO 2 storage.

58 GEOSCIENCES↗
NASA NTRS1981

A study of atmospheric diffusion from the LANDSAT imagery

LANDSAT multispectral scanner data of the smoke plumes which originated in eastern Cabo Frio, Brazil and crossed over into the Atlantic Ocean, are analyzed to illustrate how high resolution LANDSAT imagery can aid meteorologists in evaluating specific air pollution events. The eleven LANDSAT images selected are for different months and years. The results show that diffusion is governed primarily by water and air temperature differences. With colder water, low level air is very stable and the vertical diffusion is minimal; but water warmer than the air induces vigorous diffusion. The applicability of three empirical methods for determining the horizontal eddy diffusivity coefficient in the Gaussian plume formula was evaluated with the estimated standard deviation of the crosswind distribution of material in the plume from the LANDSAT imagery. The vertical diffusion coefficient in stable conditions is estimated using Weinstock's formulation. These results form a data base for use in the development and validation of meso scale atmospheric diffusion models.

Dejesusparada, N.↗
DOE OSTI2023

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

Understanding the electrochemical properties of mineral–water interfaces tends to rely upon electrical double layer (EDL) models, but these models are based on the assumption that electrostatic equilibrium is constantly maintained. In reality, interfacial reactions, ion diffusion, and their electrochemical signatures are based in nonequilibrium conditions of locally or globally imbalanced electrical fields where current EDL models have limited purview. In this work, we performed molecular dynamics (MD) simulations of the orthoclase (001) surface in contact with a 1 M NaCl aqueous solution under various electric fields, to explore the interplay between EDL structure and dynamics when perturbed by electric fields of different direction and strength, by confinement, and by different distributions of structural surface charge. The simulations showed that confinement between two opposing (001) surfaces led to the development of an induced field when the applied field was perpendicular to the surfaces and, as a result, to ionic diffusion coefficients that were independent of electric field strength. In contrast, when the applied field was parallel to the surfaces, confinement resulted in ionic diffusion coefficients that were more strongly dependent on the magnitude of the electric field than in bulk water. Differences in the density and distribution of aluminol groups on the two surfaces had a significant impact on how the interfacial structure and dynamics varied in the presence of an electric field. Notably, these differences resulted in an electro-osmotic flow with opposite directions at the two surfaces under parallel applied electric field. Overall, the MD simulations highlighted the importance of considering atomic-level structure and heterogeneities when developing models of the electrochemical properties of mineral–water interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

The phase lag effect in the cosmic ray modulation during solar cycle twenty

In this analysis of the phase-lag effect we utilize more extensive primary proton and helium spectral data from balloon studies of the University of New Hampshire group, from the Pioneer 8 and 9 spacecraft, and from ground-level monitors during 1965-72. If the rigidity dependence of the diffusion coefficient at earth did not change from 1968-72, then the data imply the nonseparability of the radial and rigidity parts of the diffusion coefficient.

Lockwood, J. A.↗
NASA NTRS1983

The Mimas ghost revisited - An analysis of the electron flux and electron microsignatures observed in the vicinity of Mimas at Saturn

An analysis of the electron-absorption signature observed by the cosmic-ray system on Voyager 2 near the orbit of Mimas is presented. It is found that these observations cannot be explained as the absorption signature of Mimas. By combining Pioneer 11 and Voyager 2 measurements of the electron flux at Mimas's orbit (L = 3.1), an electron spectrum is found in which most of the flux above about 100 keV is concentrated near 1 to 3 MeV. This spectral form is qualitatively consistent with the bandpass filter model of Van Allen et al. (1980). The expected Mimas absorption signature is calculated from this spectrum neglecting radial diffusion. Since no Mimas absorption signature was observed in the inbound Voyager 2 data, a lower limit on the diffusion coefficient for MeV electrons at L = 3.1 of D greater than 10 to the -8th sq Saturn radii/sec is obtained. With a diffusion coefficient this large, both the Voyager 2 and the Pioneer 11 small-scale electron-absorption-signature observations in Mimas's orbit are enigmatic. Thus the mechanism for producing these signatures is referred to as the Mimas ghost. A cloud of material in orbit with Mimas may account for the observed electron signature if the cloud is at least 1-percent opaque to electrons across a region extending over a few hundred kilometers.

Chenette, D. L.↗
NASA NTRS1978

The effect of increased carbon dioxide concentrations on stratospheric ozone

Consideration is given to the influence on ozone of an increased carbon dioxide concentration, for which a measurable growth has been observed in the recent past. Increased carbon dioxide can indirectly affect ozone by perturbing atmospheric temperatures, which will alter ozone production, whose rate displays a fairly strong temperature dependence. This paper presents one-dimensional model results for the steady state ozone behavior when the CO2 concentration is twice its ambient level; the results account for coupling between chemistry and temperature. When the CO2 level doubled, the total ozone burden increased in relation to the ambient burden by 1.2-2.5%, depending on the vertical diffusion coefficient used. Above 30 km, ozone concentrations were larger than the ambient values, a maximum increase of 16% being reached at 43 km. In this region the relative variations were insensitive to the choice of diffusion coefficient. Below 30 km, ozone concentrations were smaller than the unperturbed values and were sensitive to the vertical diffusion profile in this region (10-30 km).

Boughner, R. E.↗
DOE OSTI2025

First-principles investigation of cerium and neodymium diffusion in BCC chromium and vanadium via vacancy-mediated transport

Lanthanide transport plays a crucial role in the performance and longevity of metallic nuclear fuels. This study examines the diffusion behavior of Ce and Nd—two major fission products—in body-centered cubic (BCC) Cr and V, which are potential liner or coating materials for mitigating fuel-cladding chemical interactions (FCCI). Using density functional theory (DFT) calculations and self-consistent mean-field (SCMF) analysis, the vacancy-mediated diffusion coefficients are evaluated. Our findings reveal that Ce and Nd act as oversized solutes and are strongly bound to vacancies in BCC Cr and V, with diffusivities in Cr significantly lower than in V and in hexagonal closed-packed (HCP) Zr, as investigated in our previous work. The activation energies for Ce and Nd diffusion are 3.39 and 3.32 eV, respectively, in BCC Cr, and 2.56 and 2.33 eV, respectively, in BCC V. Analysis of vacancy drag and partial diffusion coefficient ratios indicates a strong tendency for lanthanide enrichment at vacancy sinks in BCC Cr, and to a lesser extent in BCC V, with this effect persisting up to the melting point in Cr and remaining substantial for Nd in V at high temperatures. Under irradiation, the increase in vacancy concentration is expected to enhance lanthanide transport, potentially accelerating interactions at liner-cladding interfaces. Although BCC Cr exhibits relatively low lanthanide diffusivities under equilibrium conditions, the expected segregation tendencies under irradiation suggest that Zr liners may be a more favorable option. Further investigations using rate theory, cluster dynamics, and phase-field modeling are required to quantitatively assess the performance of these materials in reactor environments.

36 - MATERIALS SCIENCE↗
NASA NTRS1967

Self-diffusion in simple fluids.

Self-diffusion coefficients of simple liquids as predicted by Rice-Allnatt theory, noting friction coefficient and correlation function

CORRELATION FUNCTION↗