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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermal and dynamic partition of dumbbell interstitials in complex concentrated alloys

Complex concentrated alloys (CCAs) are promising candidates for applications in extreme conditions, such as irradiation where interstitial mediated diffusion is important. In CCAs with N principal elements, $\frac{N(N+1)}{2}$ types of dumbbell interstitials exist. Currently, there is no way to predict the thermal partition (fractional concentration at equilibrium) and the dynamic partition (fractional time an interstitial spends during diffusion) of each type of dumbbell interstitial. To mitigate this issue, this work proposes a theoretical model for computing the equilibrium concentrations and thermal partition of dumbbell interstitials in CCAs and validates the model using grand canonical Monte Carlo simulations. Lattice kinetic Monte Carlo simulations show that the thermal partition is equivalent to the dynamic partition, and both are governed by composition and formation energies of dumbbells. As a result, the model proposed provides a foundation for understanding radiation enhanced diffusion and induced segregation in CCAs under irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Citation for the 2019 Victor M. Goldschmidt award to Donald J. DePaolo

Perhaps the comments most commonly heard when a colleague receives professional recognition are “well-deserved” and “long-overdue”. As such, it is my pleasure to introduce Donald DePaolo as the recipient of this year’s Goldschmidt Award as it is both long-overdue and so well-deserved. While Don has received many honors over the course of his career, the Goldschmidt best recognizes his broad impact on geochemistry. There are few who have contributed as much to geochemistry as Don DePaolo. Finally, his scientific contributions are voluminous and broad, ranging from pioneering efforts to establish the Sm/Nd isotopic system, and its applications to mantle evolution and basalt petrogenesis, to studies of magma mixing, assimilation and crystal fractionation, to evolution of the lower crust and granite petrogenesis, to chemical oceanography, diagenesis and seafloor alteration, to reactive transport accompanying rock-water interaction, and to kinetic isotopic fractionation associated with crystal growth, diffusion and evaporation.

58 GEOSCIENCES↗
DOE OSTI2017

Water dynamics in hydrated amorphous materials: a molecular dynamics study of the effects of dehydration in amorphous calcium carbonate

Amorphous calcium carbonate (ACC) is often a critical transient phase in the formation of crystalline phases of CaCO 3 via dehydration of hydrated ACC. The behavior of the water molecules plays a pivotal role in this transformation. We report here the dynamics of water molecules in ACC at hydration levels from CaCO 3 ·1H 2 O to CaCO 3 ·0.25H 2 O using molecular dynamics (MD) simulations. Due to the presence of highly hydrophilic Ca 2+ and the strong H-bond acceptor CO 3 2- , most of the water molecules in our simulations have restricted translational and orientational dynamics. These are referred here as ‘slow water’. However, a small fraction of them show high diffusivity at all hydration states and are referred here as ‘fast water’. The computed diffusion coefficients of the slow waters, as extrapolated from simulation results, yield diffusion distances of the order of μm on the 1 hour time scale, consistent with rapid dehydration of ACC nano-particles in the laboratory. We correlate our fast waters with the water molecules in the percolating water-rich, Ca 2+ -deficient nano-pores in the structure of Goodwin et al. [Chem. Mater., 2010, 22, 3197], obtained by analysis of X-ray scattering data, and our slow waters with those in the Ca 2+ -rich volumes with less water in their model. The fast waters can be considered to be free rotors on the ns time scale and have orders of magnitude shorter rotational relaxation times than the slow waters.

Saharay, Moumita↗
DOE OSTI2023

Can we observe the ion-neutral drift velocity in prestellar cores?

Given the low-ionization fraction of molecular clouds, ambipolar diffusion is thought to be an integral process in star formation. However, chemical and radiative-transfer effects, observational challenges, and the fact that the ion-neutral drift velocity is inherently very small render a definite detection of ambipolar diffusion extremely non-trivial. Here, we study the ion-neutral drift velocity in a suite of chemodynamical, non-ideal magnetohydrodynamic (MHD), two-dimensional axisymmetric simulations of prestellar cores where we alter the temperature, cosmic-ray ionization rate, visual extinction, mass-to-flux ratio, and chemical evolution. Subsequently, we perform a number of non-local thermodynamic equilibrium (non-LTE) radiative-transfer calculations considering various idealized and non-idealized scenarios in order to assess which factor (chemistry, radiative transfer, and/or observational difficulties) is the most challenging to overcome in our efforts to detect the ion-neutral drift velocity. We find that temperature has a significant effect in the amplitude of the drift velocity with the coldest modelled cores (T = 6 K) exhibiting drift velocities comparable to the sound speed. Against expectations, we find that in idealized scenarios (where two species are perfectly chemically co-evolving) the drift velocity ‘survives’ radiative-transfer effects and can in principle be observed. However, we find that observational challenges and chemical effects can significantly hinder our view of the ion-neutral drift velocity. Finally, we propose that HCN and HCNH + ⁠, being chemically co-evolving, could be used in future observational studies aiming to measure the ion-neutral drift velocity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Effect of neutrino rest mass on ionization equilibrium freeze-out

We show how small neutrino rest masses can increase the expansion rate near the photon decoupling epoch in the early Universe, causing an earlier, higher temperature freeze-out for ionization equilibrium compared to the massless neutrino case. This yields a larger free-electron fraction, thereby affecting the photon diffusion length differently than the sound horizon at photon decoupling. This neutrino-mass and recombination effect depends strongly on the neutrino rest masses. Ultimately, though below current sensitivity, this effect could be probed by next-generation cosmic microwave background experiments, giving another observational handle on neutrino rest mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Anomalous interfacial dynamics of single proton charges in binary aqueous solutions

Our understanding of the dynamics of charge transfer between solid surfaces and liquid electrolytes has been hampered by the difficulties in obtaining interface, charge, and solvent-specific information at both high spatial and temporal resolution. Here, we measure at the single charge scale the dynamics of protons at the interface between an hBN crystal and binary mixtures of water and organic amphiphilic solvents (alcohols and acetone), evidencing a marked influence of solvation on interfacial dynamics. Applying single-molecule localization microscopy to emissive crystal defects, we observe correlated activation between adjacent ionizable surface defects, mediated by the transport of single excess protons along the solid/liquid interface. Solvent content has a nontrivial effect on interfacial dynamics, leading at intermediate water fraction to an increased surface diffusivity, as well as an increased affinity of the proton charges to the solid surface. Our measurements evidence the notable role of solvation on interfacial proton charge transport.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Oxygen isotopes in deep sea spherules

The determination of the genetic relationships between the dust and small particles in the solar system, and the meteorites and larger bodies are examined. Oxygen isotopes proved useful in the identification of such relationships between one meteorite group and another. Of the various samples of submillimeter extraterrestrial particles available for laboratory study, only the deep sea spherules are abundant enough for precise oxygen isotope analysis using existing techniques. Complications arise in interpretation of the isotopic data, since these particles were melted during passage through the Earth's atmosphere, and have been in contact with seawater for prolonged periods. Spherules that were originally silicates are considered with the originally metallic ones to deduce their preterrestrial isotopic compositions. The type 1 spherules which enter the atmosphere as metallic particles, contain only atmospheric oxygen. The type S spherules contain a mixture of atmospheric oxygen and their original extraterrestrial oxygen. It is suggested that the Earth's mesosphere is strongly enriched in heavy isotopes of oxygen at altitudes near 90 km at which the iron particles are oxidized. Fractionation due to the combined diffusion of O atoms and O2 molecules may be responsible.

Mayeda, T. K.↗
NASA NTRS1985

Diffuse galactic annihilation radiation from supernova nucleosynthesis

The propagation of MeV positrons in the outer ejecta of type I supernovae was investigated. It was found that the positrons created at times of approx 100 days propagated along magnetic field lines in the outer ejecta without any appreciable pitch-angle scattering or excitation of hydromagnetic waves. The lack of significant pitch-angle scattering is well consistent with models of wave excitation and scattering by resonant interactions. This occurs because time periods to scatter the particles or to excite waves are significantly longer than escape times. Thus it is expected that, when positrons are not coupled to the ejecta by Coulomb collisions, they escape from the relatively cold, dense ejecta and reside predominantly in the tenuous, hotter, shock-heated interstellar gas. In the tenuous shock-heated gas the positron lifetime against annihilation is much greater than lifetimes in the dense ejectra. Thus the production of steady-state diffuse annihilation radiation by some fraction of these escaped positrons seems probable.

Higdon, J. C.↗
NASA NTRS1988

The stellar radiation field and the ionization of H and He in the local interstellar medium

Detailed photoionization calculations for the local interstellar medium (LISM) are presented based on constraints imposed by H I column density estimates derived from IUE and Copernicus data toward nearby B stars and hot white dwarfs. It is found that the nearby hot white dwarfs dominate the stellar contributions to the EUV radiation field. Considering stellar contribution to the EUV background alone, the resulting lower limits to the hydrogen and helium fractional ionization in the local diffuse cloud, at the sun, are 0.091 and 0.089, respectively. This result is insensitive to the absorbing geometry of the local cloud. The comparable ionizations of H and He near the sun are due to the lack of absorption from photospheric helium in the hot DA white dwarfs, to the difference in optical depths at wavelengths shortward of the H I and He I ionization edges, and to the fact that the hydrogen ionization controls the electron number density. The derived H and He ionization limits have important implications for the interpretation of the He I and H I backscattering results, for which uncertainties in charge-exchange interactions occurring in or near the heliopause reflect additional significant uncertainties in determining the ionization in the LISM.

Bruhweiler, Frederick C.↗
NASA NTRS1990

He 584 A dayglow at Neptune

The Voyager 2 Ultraviolet Spectrometer measured the emission intensity of the He resonance line at 584 A to be 0.34 + 0.2 or - 0.15 R on the day side of Neptune. Calculations of the He 584 A intensity at Neptune using partial frequency redistribution and inhomogeneous atmospheric models show that the product of the volume mixing ratio (mole fraction), fHe, and the eddy diffusion coefficient at the homopause, Kh, is fHeKh = 10 to the 7th sq cm/s with upper and lower bounds to the uncertainty of about a factor of 3 and 9, respectively. If fHe is taken as the current Infrared Interferometer Spectrometer working value, fHe = 0.19, then Kh = 5 x 10 to the 7th sq cm/s with a similar uncertainty. This range of K overlaps that obtained from analysis of the hydrocarbon distributions on Neptune (Broadfoot et al., 1989).

Parkinson, Christopher D.↗
NASA NTRS2003

The Filtered Abel Transform and Its Application in Combustion Diagnostics

Many non-intrusive combustion diagnosis methods generate line-of-sight projections of a flame field. To reconstruct the spatial field of the measured properties, these projections need to be deconvoluted. When the spatial field is axisymmetric, commonly used deconvolution method include the Abel transforms, the onion peeling method and the two-dimensional Fourier transform method and its derivatives such as the filtered back projection methods. This paper proposes a new approach for performing the Abel transform method is developed, which possesses the exactness of the Abel transform and the flexibility of incorporating various filters in the reconstruction process. The Abel transform is an exact method and the simplest among these commonly used methods. It is evinced in this paper that all the exact reconstruction methods for axisymmetric distributions must be equivalent to the Abel transform because of its uniqueness and exactness. Detailed proof is presented to show that the two dimensional Fourier methods when applied to axisymmetric cases is identical to the Abel transform. Discrepancies among various reconstruction method stem from the different approximations made to perform numerical calculations. An equation relating the spectrum of a set of projection date to that of the corresponding spatial distribution is obtained, which shows that the spectrum of the projection is equal to the Abel transform of the spectrum of the corresponding spatial distribution. From the equation, if either the projection or the distribution is bandwidth limited, the other is also bandwidth limited, and both have the same bandwidth. If the two are not bandwidth limited, the Abel transform has a bias against low wave number components in most practical cases. This explains why the Abel transform and all exact deconvolution methods are sensitive to high wave number noises. The filtered Abel transform is based on the fact that the Abel transform of filtered projection data is equal to an integral transform of the original projection data with the kernel function being the Abel transform of the filtering function. The kernel function is independent of the projection data and can be obtained separately when the filtering function is selected. Users can select the best filtering function for a particular set of experimental data. When the kernal function is obtained, it can be used repeatedly to a number of projection data sets (rovs) from the same experiment. When an entire flame image that contains a large number of projection lines needs to be processed, the new approach significantly reduces computational effort in comparison with the conventional approach in which each projection data set is deconvoluted separately. Computer codes have been developed to perform the filter Abel transform for an entire flame field. Measured soot volume fraction data of a jet diffusion flame are processed as an example.

Simons, Stephen N.↗
DOE OSTI2024

DRIFT: Diffusivity Regulation of Isotopes by nanoconFinementT

Spontaneous isotope fractionation has been reported under nanoconfinement conditions in naturally occurring systems, but the origin of this phenomena is currently unknown. Two existing hypotheses have been proposed, one based on changes in the solvation environment of the isotopes that reduces the non-mass dependent hydrodynamics contribution to diffusion. The other is that isotopes have mass-dependent surface adsorption, varying their total diffusion through nanoconfined channels. To investigate these hypotheses, benchtop experiments, nuclear magnetic resonance (NMR) spectroscopy, and molecule scale modeling were applied. Classical molecular dynamics simulations identified that the Na + and Cl - hydration shells across the three different salt solutions ( 22 Na 35 Cl, 23 Na 35 Cl, 24 Na 35 Cl) did not vary as a function of the Na + isotope, but that there was a significant pore size effect, with larger hydration shells at larger pore sizes. Additionally, while total adsorption times did not vary as a function of the Na + isotope or pore size, the free ion concentration, or those adsorbed on the surface for <5% of the simulation time did exhibit isotope dependence. Experimentally, challenges occurred developing a repeatable experiment, but NMR characterization of water diffusion rates through ordered alumina membranes was able to identify the existence of two distinct water environments associated with water inside and outside the pore. Further NMR studies could be used to confirm variation in hydration shells and diffusion rates of dissolved ions in water. Ultimately, mass-dependence adsorption is a primary driver of variations in isotope diffusion rates, rather than variation in hydration shells that occur under nanoconfinement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2000

A Mathematical Model of Diffusion-Limited Gas Bubble Dynamics in Tissue with Varying Diffusion Region Thickness

A three-region mathematical model of gas bubble dynamics has been shown suitable for describing diffusion-limited dynamics of more than one bubble in a given volume of extravascular tissue. The model is based on the dynamics of gas exchange between a bubble and a well-stirred tissue region through an intervening unperfused diffusion region previously assumed to have constant thickness and uniform gas diffusivity. As a result, the gas content of the diffusion region remains constant as the volume of the region increases with bubble growth, causing dissolved gas in the region to violate Henry's law. Earlier work also neglected the relationship between the varying diffusion region volume and the fixed total tissue volume, because only cases in which the diffusion region volume is a small fraction of the overall tissue volume were considered. We herein extend the three-region model to correct these theoretical inconsistencies by allowing both the thickness and gas content of the diffusion region to vary during bubble evolution. A postulated difference in gas diffusivity between an infinitesimally thin layer at the bubble surface and the remainder of the diffusion region leads to variation in diffusion region gas content and thickness during bubble growth and resolution. This variable thickness, differential diffusivity (VTDD) model can yield bubble lifetimes considerably longer than those yielded by earlier three-region models for given model and decompression parameters, and meets a need for theoretically consistent but relatively simple bubble dynamics models for use in studies of decompression sickness (DCS) in human subjects, Keywords: decompression sickness, gas diffusion in tissue, diffusivity

Srinivasan, R. Srini↗
DOE OSTI2020

Fabrication and thermophysical properties of UO 2 -UB 2 and UO 2 -UB 4 composites sintered via spark plasma sintering

Uranium dioxide (UO 2 ) composites with uranium diboride (UB 2 ) and uranium tetraboride (UB 4 ) have been proposed as advanced fuel candidates due to their high thermal conductivity, high melting point, high fissile density and their ability to incorporate a built-in burnable poison by tailoring the targeted 10 B/ 11 B ratio. As such, it is important to assess the fabrication, and thermal and micromechanical properties of such composites. In this work, UO 2 -UB 2 and UO 2 -UB 4 samples with boride phase fractions of 5, 15 and 30 wt% were fabricated to high densities (above 95 % theoretical density) via spark plasma sintering (SPS). This enabled sintering at relatively low temperatures and short timescales. SPS also aided in maintaining the target phase fractions of the samples as reactions between the constituent phases were suppressed due to the short timescales and reducing environment during sintering. Here, thermal diffusivity measurements from 299 to 1273 K were conducted through laser flash analysis (LFA). The diffusivity increased as a function of boride weight fraction, and UB 2 additions increased the thermal diffusivity of the composites more than UB 4 additions. Assessment of the LFA results indicated in-situ reactions between the UO 2 and boride phases that suppress the thermal diffusivity occur above 800 K for all samples. Oxidation of the boride phase was proposed as the underlying reaction. This was supported by thermodynamic assessments from the literature, as well as microstructural, crystallographic, and nanoindentation characterization performed on these samples.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Analysis of Tempered Fractional Operators

Tempered fractional operators provide an improved predictive capability for modeling anomalous effects that cannot be captured by standard partial differential equations. These effects include subdiffusion and superdiffusion (i.e. the mean square displacement in a diffusion process is proportional to a fractional power of the time), that often occur in, e.g., geoscience and hydrology. We analyze tempered fractional operators within the nonlocal vector calculus framework in order to assimilate them to the rigorous mathematical structure developed for nonlocal models. First, we show they are special instances of generalized nonlocal operators by means of a proper choice of the nonlocal kernel. Then, we present a plan for showing tempered fractional operators are equivalent to truncated fractional operators. These truncated operators are useful because they are less computationally intensive than the tempered operators.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

Diffusion of Redox-Sensitive Elements in Basalt at Different Oxygen Fugacities

The terrestrial planets and moons of our solar system have differentiated over a range of oxygen fugacity conditions. Basalts formed from magmas on the Earth cover a range of more oxidized states (from approximately IW (iron wustite) plus 2 to approximately FMQ (fayalite-magnetite-quartz) plus 3) than crustal rocks from Mars (IW to approximately IW plus 3), and basalts from the Moon are more reduced than both, ranging from IW to IW minus 2. The small body Vesta differentiated around IW minus 4. Characterization of redox sensitive elements' diffusivities will offer insight into behavior of these elements as a function of f (fugacity of) O2 for these planetary bodies. Here, we report a systematic study of the diffusion of redox-sensitive elements in basaltic melts with varying oxygen fugacities (fO2) for trace elements, V, Nb, W, Mo, La, Ce, Pr, Sm, Eu, Gd, Ta, and W. Since fO2 is an intensive variable that is different for the reservoirs of various planets and moons in our solar system, it is important to characterize how changes in redox states will affect diffusion. We conducted experiments in a piston cylinder device at 1300 degrees Centigrade and 1 gigapascal, at the University of Rochester and NASA Johnson Space Center. We buffered some experiments at Ru-RuO2 (FMQ plus 6.00), and conducted other experiments within either a graphite or Mo capsule, which corresponds to fO2s of either FMQ minus1.2, or FMQ minus 3.00, respectively. Characterizing the diffusivities of redox sensitive elements at different fO2s is important because some elements, like Eu, have varying valence states, such as Eu (sup 2 plus) and Eu (sup 3 plus). Differences in charge and ion radii may lead to differences in diffusivities within silicate melts. This could, lead to formation of a Eu anomaly by diffusion, the magnitude of which may be controlled by the fO2. Characterization of trace element diffusion is also important in understanding trace element fractionation. We found, during the course of our investigation, that not only did the diffusivities of the redox sensitive elements change with fO2, but that the diffusivities of all other analyzed elements also changed. This indicates that not only do changes in valence influence trace elements diffusivities but that the structure of melt may have changed with varying oxygen fugacity, probably due to changes in the speciation of the major element Fe.

Szumila, I.↗
DOE OSTI2023

Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas

Ion diffusion in atmospheric pressure plasmas is examined and particular attention is paid to the fact that ion–ion interactions can be influenced by strong Coulomb coupling. Three regimes are identified. At low ionization fractions (x i ≲ 10 —6 ), standard weakly correlated ion-neutral interactions set the diffusion rate. At moderate ionization fractions (10 —6 ≲ x i ≲ 10 —2 ) there is a transition from ion-neutral to ion–ion collisions setting the diffusion rate. In this regime, the effect of strong Coulomb coupling in ion–ion collisions is accounted for by applying the mean force kinetic theory. Since both ion-neutral and ion–ion interactions contribute a comparable amount to the total diffusion rate, models (such as particle-in-cell or fluid) must account for both contributions. At high ionization fractions (x i ≳ 10 —2 ), strongly correlated ion–ion collisions dominate and the plasma is heated substantially by a disorder-induced heating (DIH) process associated with strong correlations. The temperature increase due to DIH strongly influences the ion diffusion rate. This effect becomes even more important, and occurs at lower ionization fractions, as the pressure increases above atmospheric pressure. In addition to ion diffusion, DIH affects the neutral gas temperature, therefore influencing the neutral diffusion rate. Model predictions are tested using molecular dynamics simulations, which included a Monte Carlo collision routine to simulate the effect of ion-neutral collisions at the lowest ionization fractions. The model and simulations show good agreement over a broad range of ionization fractions. Importantly, the results provide a model for ion diffusion, on a wide range of ionization fractions and pressures, solely considering the elastic contribution to the diffusion coefficient—as an illustration of how strong Coulomb coupling influences diffusion processes in general.

fast neutral gas heating↗
NASA NTRS2001

Effects of Flame Structure and Hydrodynamics on Soot Particle Inception and Flame Extinction in Diffusion Flames

This paper summarizes recent studies of the effects of stoichiometric mixture fraction (structure) and hydrodynamics on soot particle inception and flame extinction in diffusion flames. Microgravity experiments are uniquely suited for these studies because, unlike normal gravity experiments, they allow structural and hydrodynamic effects to be independently studied. As part of this recent flight definition program, microgravity studies have been performed in the 2.2 second drop tower. Normal gravity counterflow studies also have been employed and analytical and numerical models have been developed. A goal of this program is to develop sufficient understanding of the effects of flame structure that flames can be "designed" to specifications - consequently, the program name Flame Design. In other words, if a soot-free, strong, low temperature flame is required, can one produce such a flame by designing its structure? Certainly, as in any design, there will be constraints imposed by the properties of the available "materials." For hydrocarbon combustion, the base materials are fuel and air. Additives could be considered, but for this work only fuel, oxygen and nitrogen are considered. Also, the structure of these flames is "designed" by varying the stoichiometric mixture fraction. Following this line of reasoning, the studies described are aimed at developing the understanding of flame structure that is needed to allow for optimum design.

Axelbaum, R. L.↗