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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

MULTI-WAVELENGTH OBSERVATIONS OF THE DISSOCIATIVE MERGER IN THE GALAXY CLUSTER CIZA J0107.7+5408

We present results based on X-ray, optical, and radio observations of the massive galaxy cluster CIZA J0107.7+5408. We find that this system is a post-core-passage, dissociative, binary merger, with the optical galaxy density peaks of each subcluster leading their associated X-ray emission peaks. This separation occurs because the diffuse gas experiences ram pressure forces, while the effectively collisionless galaxies (and presumably their associated dark matter (DM) halos) do not. This system contains double-peaked diffuse radio emission, possibly a double radio relic with the relics lying along the merger axis and also leading the X-ray cores. We find evidence for a temperature peak associated with the SW relic, likely created by the same merger shock that is powering the relic radio emission in this region. Thus, this system is a relatively rare, clean example of a dissociative binary merger, which can in principle be used to place constraints on the self-interaction cross-section of DM. Low-frequency radio observations reveal ultra-steep spectrum diffuse radio emission that is not correlated with the X-ray, optical, or high-frequency radio emission. We suggest that these sources are radio phoenixes, which are preexisting non-thermal particle populations that have been re-energized through adiabatic compression by the same merger shocks that power the radio relics. Finally, we place upper limits on inverse Compton emission from the SW radio relic.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Impact of Solution Chemistry and Particle Anistropy on the Collective Dynamics of Oriented Aggregation

Although oriented aggregation of nanoparticles is a widely recognized mechanism of crystal growth, the impact of many fundamental parameters, such as crystallographically distinct interfacial structures, solution composition, and particle-shape-specific hydrodynamic characteristics, on the governing mechanisms and assembly kinetics are largely unexplored. In this context, we investigated the structure and dynamics of boehmite aggregation as a function of solution pH and ionic strength. Cryogenic transmission electron microscopy shows that boehmite platelets assemble by oriented attachment on (010) planes. The coagulation rate constants obtained from dynamic light scattering during the early stages of aggregation are found to span seven orders of magnitude and cross both the reaction-limited and diffusion-limited regimes. Combining a simple scaling with calculations for stability ratio and rotational/translational diffusivities of irregular particle shapes, the effects of orientation for irregular-shaped particles on the early stages of aggregation is understood via angular dependence of van der Waals, electrostatic, and hydrodynamic interactions. Using Monte Carlo simulations, we found that a simple geometric parameter, namely the contact area between two attaching platelets, provides physical insight into the unique structural characteristics of the larger aggregates of the irregular-shaped particles, explaining the unusually high fractal dimensions measured in the diffusion-limited aggregation regime.

oriented aggregation, boehmite, attachment, nanopl↗
DOE OSTI2021

Quantitative Measurement of Li-Ion Concentration and Diffusivity in Solid-State Electrolyte

Here, we present a quantitative method to measure the concentration and diffusivity of Li ion in a solid-state electrolyte with nanoscale depth resolution. We designed a standard sample with different depths of trenches and used time-of-flight secondary ion mass spectroscopy, inductively coupled plasma optical emission spectroscopy, three-dimensional (3D) optical microscopy, and electrochemical strain microscopy to obtain effective Li-ion concentration and the corresponding diffusivity as a function of depth. As a result, we verified the dependence of electromechanical strain induced by ionic oscillation on mobile-ion concentration. We also showed the diffusivity change as a function of effective concentration and discussed the difference in diffusivity near the surface and inside the bulk. Our method can be widely used for electromechanical strain in various ionic conductors, rendering our technique universal for quantitative analysis of ionic dynamics at a multiscale.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Physics basis of Multi-Mode anomalous transport module

The derivation of Multi-Mode anomalous transport module version 8.1 (MMM8.1) is presented. The MMM8.1 module is advanced, relative to MMM7.1, by the inclusion of peeling modes, dependence of turbulence correlation length on flow shear, electromagnetic effects in the toroidal momentum diffusivity, and the option to compute poloidal momentum diffusivity. The MMM8.1 model includes a model for ion temperature gradient, trapped electron, kinetic ballooning, peeling, collisionless and collision dominated magnetohydrodynamics modes as well as model for electron temperature gradient modes, and a model for drift resistive inertial ballooning modes. In the derivation of the MMM8.1 module, effects of collisions, fast ion and impurity dilution, non-circular flux surfaces, finite beta, and Shafranov shift are included. The MMM8.1 is used to compute thermal, particle, toroidal, and poloidal angular momentum transports. The fluid approach which underlies the derivation of MMM8.1 is expected to reliably predict, on an energy transport time scale, the evolution of temperature, density, and momentum profiles in plasma discharges for a wide range of plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks

Abstract Previous efforts to understand structure‐function relationships in high ionic conductivity materials for solid state batteries have predominantly relied on density functional theory (DFT‐) based ab initio molecular dynamics (MD). Such simulations, however, are computationally demanding and cannot be reasonably applied to large systems containing more than a hundred atoms. Here, an artificial neural network (ANN) is trained to accelerate the calculation of high accuracy atomic forces and energies used during such MD simulations. After carefully training a robust ANN for four and five element systems, nearly identical lithium ion diffusivities are obtained for Li 10 GeP 2 S 12 (LGPS) when benchmarking the ANN‐MD results with DFT‐MD. Applying the ANN‐MD approach, the effect of chlorine doping on the lithium diffusivity is calculated in an LGPS‐like structure and it is found that a dopant concentration of 1.3% maximizes ionic conductivity. The optimal concentration balances the competing consequences of effective atomic radii and dielectric constants on lithium diffusion and agrees with the experimental composition. Performing simulations at the resolution necessary to model experimentally relevant and optimal concentrations would be infeasible with traditional DFT‐MD. Systems that require a large number of simulated atoms can be studied more efficiently while maintaining high accuracy with the proposed ANN‐MD framework.

Rao, Karun K.↗
DOE OSTI2026

Effects of Dissolution Regimes on Flow Channelization and Solute Transport in 3D Fracture Networks: Insights From Graph‐Based Reactive Transport Modeling

We investigate how mineral dissolution reshapes flow pathways and solute transport in three‐dimensional discrete fracture networks using a computationally efficient graph‐based reactive transport model. The DFNs are inspired by field‐site observations of fractured carbonate and represent realistic connectivity and structural heterogeneity. Flow is simulated with the Reynolds equation, and dissolution follows first‐order kinetics with diffusive limitations captured through an effective mass‐transfer coefficient. By systematically varying two key dimensionless parameters, the effective Damköhler number (Da), governing reaction versus advection rates, and a transport parameter (Da), analogous to the Thiele modulus, distinct flow channelization regimes emerge: mildly channelized at low G, highly channelized at intermediate Da, and extreme wormhole formation at high Da and low G. Eulerian and Lagrangian analyses, including breakthrough curves, particle tortuosity, dispersivity, and flow channeling indicators quantitatively characterize the progression of dissolution‐driven network restructuring. Across all regimes, initial fracture heterogeneity persists. The results underscore how the interplay between this initial structure, advection, reaction, and diffusion critically shapes subsurface flow pathways, with implications for applications ranging from groundwater remediation to enhanced geothermal systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Diffusion of biomass pyrolysis products in H-ZSM-5 by molecular dynamics simulations

Diffusion of biomass pyrolysis vapors and their upgraded products is an essential catalytic property of zeolites during catalytic fast pyrolysis and likely plays a critical role in the selectivity of these catalysts. Characterizing the diffusivities of representative biofuel molecules is critical to understand shape selectivity and interpret product distribution. Yet, experimental measurements on the diffusivities of oxygenated biofuel molecules at pyrolysis temperatures are very limited in the literature. As an alternative approach, we conducted MD simulations to measure the diffusion coefficients of several selected molecules that are representative of biomass pyrolysis vapors, namely water, methanol, glycolaldehyde, and toluene in H-ZSM-5 zeolite. The results show the diffusion coefficients calculated via MD simulations are consistent with available NMR measurements at room temperature. The effect of molecular weight and molecular critical diameter on the diffusivity among the chosen model compounds is also examined. Furthermore, we have characterized the diffusivities of representative biofuel molecules, namely xylene isomers, in H-ZSM-5. Our calculations determined that the ratio of the diffusion coefficients for xylene isomers is p -xylene: o -xylene: m -xylene ≈ 83:3:1 at 700 K. Furthermore, our results also demonstrate the different diffusivity between p-xylene and toluene is due to the molecular orientations when the molecules diffuse along the channels in H-ZSM-5 and provide deep insight into the effect of molecular orientation on its diffusivity.

09 BIOMASS FUELS↗
DOE OSTI2019

Physical and Thermodynamic Properties of Secondary Organic Materials for Modeling (Final Technical Report)

Secondary organic material constitutes more than 50% of the submicron component of atmospheric aerosol particles. This organic material is produced by oxidation of biogenic and anthropogenic volatile organic compounds. The physicochemical properties of these aerosol particles and their variability with atmospheric conditions influence many climate-relevant endpoints, such as rates of chemical reactions, production of secondary organic material, number-diameter distributions, direct radiative forcing, and cloud condensation nuclei. The results of the project research highlight a nonlabile-to-labile transition for material representative of anthropogenic secondary organic particulate matter at a threshold humidity range. This behavior differs markedly from materials representing biogenic aerosol sources, which lack such a transition. More specifically, the mass lability of atmospheric organic particulate matter, meaning its tendency to evaporate, is an important property in the mechanisms governing the climate effects. This property is affected by both the volatility and the molecular diffusivity of the constituent organic species. Via a series of laboratory experiments, the project directly determined the mass labilities of films of secondary organic material representative of anthropogenic and biogenic organic particulate matter (PM). The evaporation rates for anthropogenic organic PM increased above a threshold relative humidity (RH) between 20% and 30%, indicating rapid partitioning above a transition RH. Below the threshold, the characteristic time for equilibration was estimated at up to 1 week for a typically sized particle. In contrast, for films representing biogenic PM, no RH threshold was observed, suggesting equilibrium partitioning is rapidly obtained for all RHs. The effective molecular diffusivity for the biogenic case was at least 1000 times greater than that of the anthropogenic case. The results allow for an improved representation of anthropogenic and biogenic secondary organic aerosol formation in climate models. The results of the project also provide new measurements on how organic aerosol particles take up water and serve as cloud condensation nuclei, thus explaining the observed complex thermodynamic behaviors using a simple thermodynamic model. The project results reconciled the discrepancy between sub-saturation hygroscopicity and super-saturation cloud condensation nuclei activity for organic aerosol particles. The key to the explanation is the phase separation between hydrophobic and hydrophilic organics and the induced surface tension lowering. The results are essential for the assessment of the aerosol indirect effect on climate. In more detail, hygroscopic growth and cloud condensation nuclei activation are key processes for accurately modeling the climate impacts of organic particulate matter. Nevertheless, the microphysical mechanisms of these processes remain unresolved. The project results focus on complex thermodynamic behaviors, including humidity-dependent hygroscopicity, diameter-dependent cloud condensation nuclei activity, and liquid-liquid phase separation in the laboratory for biogenically derived secondary organic material representative of similar atmospheric organic particulate matter. These behaviors can be explained by the non-ideal mixing of water with hydrophobic and hydrophilic organic components. The non-ideality-driven liquid-liquid phase separation further enhances water uptake and induces lowered surface tension at high relative humidity, which results in a lower barrier to cloud condensation nuclei activation. By comparison, secondary organic material representing anthropogenic sources does not exhibit complex thermodynamic behavior. The combined results highlight the importance of detailed thermodynamic representations of the hygroscopicity and cloud condensation nuclei activity in models of the Earth’s climate system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The spin Hall angle and spin diffusion length of Pd measured by spin pumping and microwave photoresistance

We present the experimental study of the spin Hall angle (SHA) and spin diffusion length of Pd with the spin pumping and microwave photoresistance effects. The Py/Pd bilayer stripes are excited with an out-of-plane microwave magnetic field. The pure spin current is thus pumped and transforms into charge current via the inverse spin Hall effect (ISHE) in Pd layer, yielding an ISHE voltage. The ISHE voltage can be distinguished from the unwanted signal caused by the anisotropic magnetoresistance according to their different symmetries. Together with Pd thickness dependent measurements of in and out-of-plane precessing angles and effective spin mixing conductance, the SHA and spin-diffusion length of Pd are quantified as 0.0056 ± 0.0007 and 7.3 ± 0.7 nm, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Methane Diffusion and Adsorption in Shale Rocks: A Numerical Study Using the Dusty Gas Model in TOUGH2/EOS7C-ECBM

Gas production from shale gas reservoirs plays a significant role in satisfying increasing energy demands. Compared with conventional sandstone and carbonate reservoirs, shale gas reservoirs are characterized by extremely low porosity, ultra-low permeability and high clay content. Slip flow, diffusion, adsorption and desorption are the primary gas transport processes in shale matrix, while Darcy flow is restricted to fractures. Understanding methane diffusion and adsorption, and gas flow and equilibrium in the low-permeability matrix of shale is crucial for shale formation evaluation and for predicting gas production. Modeling of diffusion in low-permeability shale rocks requires use of the Dusty gas model (DGM) rather than Fick’s law. The DGM is incorporated in the TOUGH2 module EOS7C-ECBM, a modified version of EOS7C that simulates multicomponent gas mixture transport in porous media. Also included in EOS7C-ECBM is the extended Langmuir model for adsorption and desorption of gases. In this study, a column shale model was constructed to simulate methane diffusion and adsorption through shale rocks. The process of binary CH 4 - N 2 diffusion and adsorption was analyzed. A sensitivity study was performed to investigate the effects of pressure, temperature and permeability on diffusion and adsorption in shale rocks. The results show that methane gas diffusion and adsorption in shale is a slow process of dynamic equilibrium, which can be illustrated by the slope of a curve in CH4mass variation. The amount of adsorption increases with the pressure increase at the low pressure, and the mass change by gas diffusion will decrease due to the decrease in the compressibility factor of the gas. With the elevated temperature, the gas molecules move faster and then the greater gas diffusion rates make the process duration shorter. The gas diffusion rate decreases with the permeability decrease, and there is a limit of gas diffusion if the permeability is less than 1.0×10 -15 m 2 . In conclusion, the results can provide insights for a better understanding of methane diffusion and adsorption in the shale rocks so as to optimize gas production performance of shale gas reservoirs.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2017

Diffusion coefficients of transition metals in fcc cobalt

Using first-principles density functional theory (DFT), we calculate the diffusivities of 32 different solute elements—all transition metals, together with Al and Si—in fcc cobalt within the formalism of the five-frequency model. For self-diffusion in fcc cobalt, we compare the accuracy of various approximations to the exchange-correlation energy functional of DFT in estimating the activation energy, and find that only the Perdew-Burke-Ernzerhof (PBE) approximation agrees well with experimental reports and all other functionals largely overestimate it. Our calculations also show that an accurate estimation of the self-diffusion coefficient requires explicit calculation of the effective jump frequency and vacancy formation entropy via phonons. Using accurate self-diffusion data and scaling all solute-related attempt frequencies with respect to the attempt frequency for self-diffusion using a simple relation involving the atomic mass and melting temperature of the solute yields solute diffusivities in excellent agreement with experiments, where such data is available. Additionally, we find that large solutes spontaneously relax toward the nearest neighbor vacancy to relieve the misfit strain, and the extent of this relaxation correlates negatively with the migration energy. Thus, in general, larger solutes have lower migration energies and diffuse faster than smaller solutes in fcc cobalt. However, extremely large solutes, e.g., group III elements Sc, Y, Lu, tend to be trapped in an energy valley located halfway toward the vacancy, and monovacancy mediated diffusion may no longer be valid in such cases. Finally, for all the solutes considered, we systematically tabulate the diffusion-related quantities calculated—diffusion prefactors, migration and activation energies—constructing an extensive and accurate first-principles database for solute diffusion in fcc cobalt.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Photoactivatable fluorescent probes reveal heterogeneous nanoparticle permeation through biological gels at multiple scales

Diffusion through biological gels is crucial for effective drug delivery using nanoparticles. Here, we demonstrate a new method to measure diffusivity over a large range of length scales – from tens of nanometers to tens of micrometers – using photoactivatable fluorescent nanoparticle probes. We have applied this method to investigate the length-scale dependent mobility of nanoparticles in fibrin gels and in sputum from patients with cystic fibrosis (CF). Nanoparticles composed of poly(lactic-co-glycolic acid), with polyethylene glycol coatings to resist bioadhesion, were internally labeled with caged rhodamine to make the particles photoactivatable. We activated particles within a region of sample using brief, targeted exposure to UV light, uncaging the rhodamine and causing the particles in that region to become fluorescent. We imaged the subsequent spatiotemporal evolution in fluorescence intensity and observed the collective particle diffusion over tens of minutes and tens of micrometers. We also performed complementary multiple particle tracking experiments on the same particles, extending significantly the range over which particle motion and its heterogeneity can be observed. In fibrin gels, both methods showed an immobile fraction of particles and a mobile fraction that diffused over all measured length scales. In the CF sputum, particle diffusion was spatially heterogeneous and locally anisotropic but nevertheless typically led to unbounded transport extending tens of micrometers within tens of minutes. Lastly, these findings provide insight into the mesoscale architecture of these gels and its role in setting their permeability on physiologically relevant length scales, pointing toward strategies for improving nanoparticle drug delivery.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Radial Thermal Conductivity Measurement for SiC Composite Tubes

Thermal conductivity is a key property for design and performance assessment of silicon carbide composite (SiC/SiC) cladding that is being developed for accident-tolerant fuel to be used in light water reactors. The thermal conductivity of SiC plate has previously been studied, but it was unknown whether it would be different for tubular SiC. The purpose of this report is to provide the thermal conductivity of prototypic SiC composite tubes under temperatures ranging from ~25°C to ~300°C. Both nonirradiated and neutron-irradiated specimens were evaluated. Thermal diffusivity of curved coupons was measured by a laser flash method. First, the effect of the specimen geometry on thermal diffusivity was investigated using a glass ceramic with known thermal diffusivity. The results showed an insignificant impact of the specimen geometry on the thermal diffusivity in the case of a curvature radius of ~4 mm. Subsequently, nonirradiated and neutron-irradiated SiC composite coupons with the same geometry as the glass ceramic specimens were evaluated. Thermal conductivity was also obtained using additional data for density and specific heat capacity. Equations were written to express the temperature-dependent thermal conductivities of the nonirradiated and irradiated SiC composite tubes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-coercivity ThMn 12 -type monocrystalline Sm–Zr–Fe–Co–Ti particles by high-temperature reduction diffusion

The ThMn 12 -type (Sm,Zr)1(Fe,Co,Ti) 12 compounds have the potential of powerful permanent magnets. Magnetically hard and anisotropic powders of such compound have been prepared by subjecting elemental oxides and Co mixed with Ca and CaO dispersant to a succession of high-energy ball-milling, reduction diffusion at 990–1220 °C and repeated washing. The size of the resulting ThMn 12 -type crystallites, their coercivity and fraction of monocrystalline particles were all found to increase with the reduction-diffusion temperature. Particles synthesized at 1220 °C were highly monocrystalline with a mean size of 0.54 μm and, after a magnetic-field alignment, exhibited a coercivity of 1.26 T and a full-density-projected maximum energy product of at least 209 kJ/m 3 (26.3 MGOe). Here, the strong positive effect of the reduction-diffusion temperature on the coercivity has been attributed to separation of the crystallites and to decrease in the incidence of structural defects.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Carburization of austenitic and ferritic stainless steels in liquid sodium: Comparison between experimental observations and simulations

Three steels were exposed in carburizing sodium at 600 and 650 °C. The kinetics and extent of carburization were characterized. Numerical simulations using the coupled thermodynamic-kinetic modeling software DICTRA were performed. It was introduced that the determined carbon diffusion profiles were induced by the combined diffusion of carbon in the grains and at grain boundaries coupled with the slow formation of carbides. The blocking effect of carbides on the carbon diffusion was observed to evolve as a function of time and microstructure. Acceptable agreement among experimental and simulated intragranular carbon profiles was achieved by optimizing the labyrinth factor and phases.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Influence of the bound polymer layer on nanoparticle diffusion in polymer melts

We measure the center-of-mass diffusion of silica nanoparticles (NPs) in entangled poly(2-vinylpyridine) (P2VP) melts using Rutherford backscattering spectrometry. While these NPs are well within the size regime where enhanced, nonhydrodynamic NP transport is theoretically predicted and has been observed experimentally (2R NP /d tube ≈ 3, where 2R NP is the NP diameter and d tube is the tube diameter), we find that the diffusion of these NPs in P2VP is in fact well-described by the hydrodynamic Stokes–Einstein relation. The effective NP diameter 2R eff is significantly larger than 2R NP and strongly dependent on P2VP molecular weight, consistent with the presence of a bound polymer layer on the NP surface with thickness h eff ≈ 1.1R g . Our results show that the bound polymer layer significantly augments the NP hydrodynamic size in polymer melts with attractive polymer–NP interactions and effectively transitions the mechanism of NP diffusion from the nonhydrodynamic to hydrodynamic regime, particularly at high molecular weights where NP transport is expected to be notably enhanced. Lastly, these results provide the first experimental demonstration that hydrodynamic NP transport in polymer melts requires particles of size ≳5d tube , consistent with recent theoretical predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Phase-field modeling of void anisotropic growth behavior in irradiated zirconium

A three-dimensional (3D) phase field model was developed to study the effects of surface energy and diffusivity anisotropy on void growth behavior in irradiated Zr. The gamma surface energy function, which is used in the phase field model, was developed with the surface energy anisotropy calculated from the molecular dynamics (MD) simulations. It is assumed that vacancies have much larger mobility in c-axis than a- and b- axes while interstitials have much larger mobility in basal plane then that in c-axis. With the model, the equilibrium void morphology and the effect of defect concentrations and defect mobility anisotropy on void growth behavior were simulated. The simulations demonstrated that 1) The developed phase-field model can correctly reproduce the faceted void morphology predicted by the Wullf construction. 2) With isotropic diffusivity the void prefers to grow on the basal plane. 3) When the vacancy has large mobility along c-axis and interstitial has a large mobility on the basal plane of hexagonal closed packed (hcp) Zr alloys a platelet void grows in c-direction and shrinks on the basal plane, which is in agreement with the experimental observation of void growth behavior in irradiated Zr.

36 MATERIALS SCIENCE↗
DOE OSTI2013

On collisional diffusion in a stochastic magnetic field

The effect of particle collisions on the transport in a stochastic magnetic field in tokamaks is investigated. The model of resonant magnetic perturbations generated by external coils at the plasma edge is used for the stochastic magnetic field. The particle collisions are simulated by a random walk process along the magnetic field lines and the jumps across the field lines at the collision instants. The dependencies of the local diffusion coefficients on the mean free path λ{sub mfp}, the diffusion coefficients of field lines D{sub FL}, and the collisional diffusion coefficients, χ{sub ⊥} are studied. Based on these numerical data and the heuristic arguments, the empirical formula, D{sub r}=χ{sub ⊥}+v{sub ||}D{sub FL}/(1+L{sub c}/λ{sub mfp}), for the local diffusion coefficient is proposed, where L{sub c} is the characteristic length of order of the connection length l{sub c}=πqR{sub 0}, q is the safety factor, R{sub 0} is the major radius. The formula quite well describes the results of numerical simulations. In the limiting cases, the formula describes the Rechester-Rosenbluth and Laval scalings.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗