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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Study of Tritium Diffusivity in Pure and Sn-Defective Zr: A First-Principles Density Functional Theory Approach

Zirconium alloys (e.g., zircaloy-4) are used as tritium ( 3 H) getter materials in tritium-producing burnable absorber rods (TPBARs) owing to their ability to capture 3 H and chemically convert them into metal hydrides. Understanding of 3 H diffusion mechanisms in zircaloy is crucial for the optimal design of material performance in nuclear technology. Here, for this work, we perform first-principles density functional theory calculations to study the 3 H diffusion mechanism in pure and impure Zr with a low concentration of tin (Sn) atoms to determine the impact of the presence of Sn on the movement of 3 H atoms through the material. First, we calculated the diffusion barriers for 3 H in pure Zr by taking different migration pathways. We then introduced a low concentration of Sn impurity and systematically explored the impurity effect on the diffusion barriers for 3 H. Using our calculated diffusion energy barriers, we further obtained the diffusion coefficients and analyzed the results by comparing them with the experimental and previously calculated values. A diffusion coefficient of the order of 10 –8 m 2 /s is predicted. We also found that the presence of a Sn impurity could reduce the diffusivity up to 4 orders of magnitude. In conclusion, our results could serve as guidelines for further experimental investigations.

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

Microsized Pore Structure Determination in EPDM Rubbers Using High-Pressure 129 Xe NMR Techniques

Microsized pore parameters, such as pore size and distance between pores in a series of model EPDM rubbers, were determined in situ under the pressure of 500 psi using 129 Xe nuclear magnetic resonance (NMR) techniques: spin–lattice (T 1 ) and spin–spin (T 2 ) relaxation measurements, pulsed-field gradient (PFG) NMR, and two-dimensional exchange spectroscopy (2D EXSY). The T 1 /T 2 (>>1) ratio for the xenon confined in the pores is larger than that for nonconfined free xenon. This suggests that almost the entire pore surface interacts with xenon atoms like a closed pore. While these pores still connect each other through very narrow diffusion/exchange channels, it is possible to observe the echo decay in PFG-NMR and cross-peaks in 2D EXSY. The results show that both diffusion (D pore ≈ 2.1 × 10 –10 m 2 /s) and exchange (exchange rate, τ exch = a few tens of milliseconds) of xenon between a pore within the material and outer surface are prolonged. The exchange distances (l), which correspond to the xenon gas penetration depth, were estimated to be 70–100 μm based on the measured diffusion coefficients and exchange rate (1/τ exch ). NMR diffraction analysis reveals that pore size (a) and pore distance (b) are on the order of magnitude of micrometers and tens of micrometers, while the diffusion coefficients of xenon gas in the diffusion channels (D eff ) are about 10 –8 m 2 /s. Overall, this study suggests that the pores with a few micrometers connected through very narrow flowing channels with the length of several tens of micrometers are developed 70 to 100 μm below the rubber surface. Furthermore, the overall steady-state diffusion of xenon is slower, approximately 2 orders of magnitudes, than the diffusion in the channel between the pores. Finally, the pore and exchange distances correlated with the composition of rubbers showed that the properties of EPDM rubber as a high-pressure gas barrier could be improved by reducing the size of cracks and the depth of gas penetration by the addition of both carbon black and silica fillers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

High energy proton model for the inner radiation belt.

Reconsideration of inner radiation belt processes and proton theories. The ability of trapped particles to diffuse across magnetic shells is shown radically to alter the view of magnetospheric processes and to call for such a reconsideration. Inner belt calculations incorporating radial diffusion processes are performed in a manner parametrizing the radial diffusion coefficient. The latter is then varied so as to obtain agreement with experiment. The diffusion coefficient thus obtained is compared with coefficients derived by other means.

Walt, M.↗
NASA NTRS1995

Kinematic models of supergranular diffusion on the Sun

We develop kinematic models of diffusion generated by supergranulation at the solar surface. These models use current observations for the size, horizontal velocity, and lifetime of supergranules. Because there is no observational description of the appearance and disappearance of supergranules, we investigate models using several plausible evolution processes, including the effect of different lifetime distribution functions for the cells. The results are quite insensitive to the methods chosen to replace old supergranules, the distribution of cell lifetimes, and even the cell lifetime itself, for mean lifetimes between 15 to 30 hr. Calculated diffusion coefficients range between 500 and 700 sq km/s, in agreement with the best fit diffusion coefficients used by Sheeley and his collaborators to model the large-scale distribution of magnetic fields over the solar surface. However, our models do not explain the field distribution in plage, and they predict that virtually all the strong field in quiet Sun exists in relatively isolated clumps. We suggest possible mechanisms for the creation of plage and the bright network seen in quiet Sun.

Simon, G. W.↗
DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

Rare Earth Elements (REE) are critical many applications such as electronics, permanent magnets, agricultural etc. Effective separation of REEs is a challenge due to their similarities in chemical and physical properties. Current separation processes are costly and environmentally detrimental. Therefore, research on REEs mobility in water-based solvents is necessary to design effective separation processes. In this research, the key kinetic and thermodynamic parameters, including diffusion coefficient and hydration shell are determined under the influence of external electric field. The diffusion coefficient of metal ions increases due to electric field in pure water.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

Rare Earth Elements (REE) are critical many applications such as electronics, permanent magnets, agricultural etc. Effective separation of REEs is a challenge due to their similarities in chemical and physical properties. Current separation processes are costly and environmentally detrimental. Therefore, research on REEs mobility in water-based solvents is necessary to design effective separation processes. In this research, the key kinetic and thermodynamic parameters, including diffusion coefficient and hydration shell are determined under the influence of external electric field. The diffusion coefficient of metal ions increases due to electric field in pure water.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Time-Domain Nuclear Magnetic Resonance Determination of Wettability Alteration: Analysis for Low-Salinity Water

Wettability has been shown to influence oil recovery. This property has become central to low-salinity (LSW) and smart (SWF) water flooding recovery mechanisms research. The challenge lies in the fact that oil recovery results from the combined effects of solid-liquid and liquid-liquid interactions. This demands methods that allow an independent interpretation of wettability alteration contributions. The primary objective of this work is to assess changes in wettability through the application of Time-Domain Nuclear Magnetic Resonance (TD-NMR) T 2 distribution and diffusion coefficient, starting with a well-controlled porous system, that is, glass beads, and then a model rock (Berea), in the presence of one phase, either oil or brine exclusively. Subsequently, two-phase fluid saturation was tested. For the glass beads, dimethyldichlorosilane was used to induce a hydrophobic response, as confirmed by contact angle experiments on slides of the same material. Sodium sulfate was used for its known positive influence on oil recovery during LSW and SWF. In cases where alteration of surface properties was expected, a leftward shift of the average T 2 distribution curve modes, accompanied by a reduction on the diffusion coefficient during the aging process was observed. The results of this work confirm that fluid-solid interactions during LSW and SWF, namely a shift in wettability, take place after the injection of low-salinity water.

42 ENGINEERING↗
DOE OSTI2025

Temperature dependence of heavy quark diffusion from (2+1)-flavor lattice QCD

We present a lattice determination of the heavy-quark diffusion coefficient in (2+1)-flavor QCD with almost physical quark masses. The momentum and spatial diffusion coefficients are extracted for a wide temperature range, from T = 163 MeV to 10 GeV. The results are in agreement with previous works from the HotQCD collaboration, and show fast thermalization of the heavy quark inside the QGP. Near the chiral crossover temperature T c ≃ 150 MeV, our results are close to the AdS/CFT estimation computed at strong coupling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Isotopic Substitution Reveals the Importance of Aluminate Diffusion Dynamics in Gibbsite (Al(OH) 3 ) Crystallization from Alkaline Aqueous Solution

Understanding molecular-scale factors governing the precipitation of aluminum hydroxides, such as gibbsite, under alkaline conditions is important for the formation of laterite deposits, as well as aluminum processing. However, mechanisms enabling tetrahedral aluminate ions to assemble into octahedral sites of the gibbsite lattice remain unclear. Formation of oligomeric complexes has been hypothesized as a critical intermediate step. Here, we report a study of gibbsite solubility in highly alkaline solutions using deuterium substitution to probe equilibrium and kinetic factors that could affect oligomeric intermediate formation, including the reactivity and the diffusivity of aluminate ions. When substituting sodium hydroxide with sodium deuteroxide, solution analysis shows a nearly 40% and 50% increase in gibbsite solubility in 2.4 and 3.3 mol·kg –1 total sodium solutions, respectively. Raman spectroscopy indicated that monomeric aluminate ions are the predominant species in solution irrespective of deuteration. However, both 27 Al and 23 Na nuclear magnetic resonance (NMR) spectroscopy revealed significant differences in chemical shifts in deuterated solutions, and analysis of 1 H, 23 Na, and 27 Al diffusion coefficients with pulsed-field gradient, stimulated echo NMR spectroscopy shows a decrease in ion diffusivity with increasing total deuterium in solution, consistent with the notion of increasing strength in the hydrogen/deuterium bonding network. In conclusion, because the relative change in 1 H diffusion coefficients are commensurate with the difference in apparent solubility constants, there is evidence for an oligomeric intermediate whose steady-state concentration is maintained by the collision frequency of aluminate ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spherical and sessile droplet dynamics by fluctuating hydrodynamics

We simulate the mesoscopic dynamics of droplets formed by phase-separated fluids at nanometer scales where thermal fluctuations are significant. Both spherical droplets fully immersed in a second fluid and sessile droplets which are also in contact with a solid surface are studied. Our model combines a Cahn–Hilliard formulation with incompressible fluctuating hydrodynamics; for sessile droplets, the fluid–solid contact angle is specified as a boundary condition. Deterministic simulations with an applied body force are used to measure the droplets' mobility from which a diffusion coefficient is obtained using the Einstein relation. Stochastic simulations are independently used to obtain a diffusion coefficient from a linear fit of the variance of a droplet's position with time. In some scenarios, these two measurements give the same value but not in the case of a spherical droplet initialized near a slip wall or in the case of sessile droplets with large contact angles (≥90°) on both slip and no-slip surfaces.

Bell, John B↗
NASA NTRS1981

Centrifugally driven diffusion of Iogenic plasma

The plasma distribution around Io as measured by Voyager 1 displays an asymmetric discontinuity at Io's orbit that has been suggested to be the signature of centrifugally driven interchange diffusion fed by plasma derived from Io. This hypothesis is explored further and found to be valid. The particular form for the diffusion coefficient appropriate to centrifugally driven turbulence is derived. The nonlinear character of this kind of diffusion is thereby made explicit. Solutions to the nonlinear, time-independent and linearized, time-dependent diffusion equations are given. These display a markedly conservative behavior. The nonlinear, steady state solutions are identical in form to the solutions of the previously studied equation of linear, atmospherically driven diffusion. The linearized, time-dependent solutions exhibit a negative feed-back quality that buffers the response of the density to changes in the source strength. Estimates of the source strength, the diffusion coefficient, and the signal propagation speed are also given.

Siscoe, G. L.↗
NASA NTRS1992

Distribution of particles and fields in turbulent media

It is shown that fluctuations of kinetic coefficients can lead to the development of an instability that tends to increase the gradients of the distribution of particles and fields in turbulent media. It is found that high rank correlation functions of the cosmic medium turbulent velocity must be taken into account in most real cases. Turbulence in compressible media can lead to a decrease of the CR diffusion coefficient. In some cases the diffusion coefficient may become negative, which implies the development of an instability with respect to the formation of clusters of particles. A similar instability may exist for fields in turbulent media and in media with fluctuation parameters. It may lead to the bunching of magnetic field lines and to the fractal structure of waves propagating in the media.

Dolginov, A. Z.↗
NASA NTRS1995

Energization in regions of CIRs unconnected to shocks are probably not the result of cross-field transport

Corotating energetic ion populations (CEIPs) associated with the forward and reverse shocks of corotating interaction regions (CIRs) are observed in CIRs at places where models say are magnetically unconnected to either shock. Such disconnections between CEIPs and shocks are common and have been documented with data from Pioneers 10 and 11 and confirmed with data from Ulysses. They pose a problem for models that account for these CEIPs in terms of ion energization at the shocks followed by ion propagation along field lines. Two possible resolutions to this problem have been suggested: diffusion of the ions across field lines and extension of the ion energization process to regions beyond the shock waves. Here we quantitatively examine the first of these possibilities. We give the Green's function solution to the convection-diffusion equation applied to idealized CIR geometry, with a source at the reverse shock -- the main producer of CEIPs. Two kinds of diffusion are considered: resonant diffusion and stochastic field line diffusion. We find that for resonant diffusion the computed ratio is many orders of magnitudes below the observed ratio. For stochastic field line diffusion, the computed ratio approximately equals the observed ratio if a diffusion coefficient appropriate to the free solar wind is used. It is several orders of magnitude below the observed ratio, however, if a diffusion coefficient appropriate to CIRs is used. We conclude that cross-field diffusion probably does not account for the presence of energetic ions in regions of CIRs that are magnetically unconnected to its shock waves. We suggest that the alternative possibility -- the energetic ions in regions magnetically unconnected to shocks result from an acceleration process that is independent of shocks -- be pursued to the point where quantitative tests can be performed.

Intriligator, Devrie S.↗
DOE OSTI2022

Droplet Evaporation-Based Approach for Microliter Fuel Property Measurements

Small-volume, high-throughput screening techniques are sought to enable downselection from a large candidate pool of bio-blendstocks to a select few, having physical properties consistent with requirements of downsized, turbo-boosted internal combustion engines. Herein, this work presents a droplet evaporation-based approach to predict heat of vaporization, vapor pressure, diffusion coefficient, and Lennard–Jones parameters for an unknown fuel. Two different schemes, considering the isothermal evaporation of a moving droplet in ambient air, are proposed, which combine droplet velocity and temperature measurements, with some known properties to predict unknown properties. The schemes utilize an inverse solution of a transient model of droplet evaporation solved in an iterative fashion. A baseline scheme, which only requires droplet size change measurements, is evaluated using test data for three liquid fuels, comprising of alkanes and alcohols, as obtained in a temperature-controlled chamber. Results yield temperature-dependent heat of vaporization and vapor pressure predictions within 10 % and 22 %, respectively, of reference values. The advanced scheme, which additionally requires droplet temperature measurement, is numerically evaluated in the current work and will be experimentally validated in future efforts. The advanced scheme is found to significantly improve prediction quality, with deviations less than 2 % and 1 % for heat of vaporization and vapor pressure, while also predicting diffusion coefficient and Lennard–Jones parameters within 5 % and 8 %, respectively. The combined set of approaches, which primarily track droplet evaporation, can be incorporated into a small-volume, high-throughput fuel screening process.

09 BIOMASS FUELS↗
DOE OSTI2023

The selective heating effect of microwave irradiation on a binary mixture of water and polyethylene oxide: a molecular dynamics simulation approach

In this study, we investigate the molecular mechanisms of a microwave-driven selective heating process by performing molecular dynamics simulations for three different systems including pure water, pure polyethylene oxide (PEO), and water-PEO mixed systems in the presence of a microwave with two different intensities of electric field such as 0.001 V/Å -1 and 0.01 V/Å -1 at a frequency of 100 GHz. First, from performing molecular dynamics simulations of CO and CO 2 in the presence of the microwave, it is confirmed that the molecular dipole moment is responsible for the rotational motion induced by the oscillating electric field. Second, by analyzing the MD simulations of the pure water system, we discover that the dipole moment of water exhibits a time lag with respect to the microwave. During the heating process, however, the temperature, kinetic, and potential energies increase synchronously with the oscillating electric field of the microwave, showing that the heating of the water system is caused by the molecular reaction of water to the microwave. Comparing the water-PEO mixed system to the pure water and pure PEO systems, the water-PEO mixed system has a higher heating rate than the pure PEO system but a lower heating rate than the pure water system. Therefore, we conclude that heating the water-PEO mixed system is driven by water molecules selectively activated by microwave irradiation. Furthermore, we also calculate the diffusion coefficients of water molecules and PEO chains by describing their mean square displacements, demonstrating that the diffusion coefficients are increased in the presence of microwaves for both water and PEO in pure and mixed systems. Lastly, during the microwave heating process, the structures of the water-PEO mixed system are altered as a function of the intensity of electric field, which is mainly driven by the response of water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Lattice B -field correlators for heavy quarks

We analyze the color-magnetic (or “ B ”) field two-point function that encodes the finite-mass correction to the heavy-quark momentum-diffusion coefficient. The simulations are done on fine isotropic lattices in the quenched approximation at 1.5 T c , using a range of gradient flow times for noise suppression and operator renormalization. The continuum extrapolation is performed at fixed flow time followed by a second extrapolation to zero flow time. Perturbative calculations to next-to-leading order of this correlation function, matching gradient-flowed correlators to MS ¯ , are used to resolve nontrivial renormalization issues. We perform a spectral reconstruction based on perturbative model fits to estimate the coefficient κ B of the finite-mass correction to the heavy-quark momentum-diffusion coefficient. The approach we present here yields high-precision data for the correlator with all renormalization issues incorporated at next-to-leading order and is also applicable for actions with dynamical fermions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Kinetic-energy dissipation and fluctuations in strongly damped heavy-ion collisions within the stochastic mean-field approach

Microscopic mean-field approaches have been successful in describing the most probable reaction outcomes in low-energy heavy-ion reactions. However, those approaches are known to severely underestimate dispersions of observables around the average values that has limited their applicability. Recently it has been shown that a quantal transport approach based on the stochastic mean-field (SMF) theory significantly improves the description, while its application has been limited so far to fragment mass and charge dispersions. In this work, we extend the quantal transport approach based on the SMF theory for relative kinetic energy dissipation and angular momentum transfer in low-energy heavy-ion reactions. Based on the SMF concept, analytical expressions are derived for the radial and tangential friction and associated diffusion coefficients. Those quantal transport coefficients are calculated microscopically in terms of single-particle orbitals within the time-dependent Hartree-Fock (TDHF) approach. As the first application of the proposed formalism, we consider the radial linear momentum dispersion, neglecting the coupling between radial and angular momenta. We analyze the total kinetic energy (TKE) distribution of binary reaction products in the 136 Xe + 208 Pb reaction at E c.m. =526 MeV and compare with experimental data. From time evolution of single-particle orbitals in TDHF, the radial diffusion coefficient is computed on a microscopic basis, while a phenomenological treatment is introduced for the radial friction coefficient. By solving the quantal diffusion equation for the radial linear momentum, the dispersion of the radial linear momentum is obtained, from which one can construct the TKE distribution. We find that the calculations provide a good description of the TKE distribution for strongly damped events with large energy losses, TKEL ≳ 150 MeV. However, the calculations underestimate the TKE distribution for smaller energy losses. Further studies are needed to improve the technical details of calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

High Dose and Dose Rate 60 Co γ-Irradiation of High-Density Polyethylene

We have irradiated high-density polyethylene ribbons and cylinders to ~200 kGy at a dose rate of ~5 kGy day -1 , using a 60 Co source. The radiolytically-generated gas consists almost entirely of H 2 . Based on the time- and dose-dependence of the outgassing, we have determined the radiation- chemical yield for the evolved H 2 , as well as the diffusion coefficient of H 2 in HDPE. We find that the evolved gas yield G evolved depends on the interplay of sample geometry, experimental timescale, and the diffusion coefficient of H 2 in HDPE. When these factors facilitate completion of diffusion prior to gas quantification, such as for sub-mm-thickness ribbons, we measure a time- and dose-invariant value of G evolved = 0.0076 cm 3 std. H 2 J -1 that is in agreement with literature reports. When sample geometry and experiment timescale do not permit completion of diffusion, we measure a time- and dose-dependent value of G evolved . We have developed a model for the transient outgassing behavior of the cylinders, and fitted it to the experimental data. Based on these fits, we estimate a room-temperature diffusivity of D H 2 /HDPE ≈ 1.67 ± 0.12 x 10 -6 cm 2 s -1 for H 2 in HDPE, in good agreement with literature values. At present, the effects of dose rate and γ-photon energy on HDPE gas yield are not known and require further investigation.

36 MATERIALS SCIENCE↗