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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Temperature-Dependent Constrained Diffusion of Micro-Confined Alkylimidazolium Chloride Ionic Liquids

Alkylimidazolium chloride ionic liquids (ILs) have many uses in a variety of separation systems, including micro-confined separation systems. To understand the separation mechanism in these systems, the diffusion properties of analytes in ILs under relevant operating conditions, including micro-confinement dimension and temperature, should be known. For example, separation efficiencies for various IL-based microextraction techniques are dependent on the sample volume and temperature. Temperature-dependent (20–100 °C) fluorescence recovery after photobleaching (FRAP) was utilized to determine the diffusion properties of a zwitterionic, hydrophilic dye, ATTO 647, in alkylimidazolium chloride ILs in micro-confined geometries. These micro-confined geometries were generated by sandwiching the IL between glass substrates that were separated by ~1 to 100 μm. From the measured temperature-dependent FRAP data, we note alkyl chain length-, thickness-, and temperature-dependent diffusion coefficients, with values ranging from 0.021 to 46 μm 2 /s. Deviations from Brownian diffusion are observed at lower temperatures and increasingly less so at elevated temperatures; the differences are attributed to alterations in intermolecular interactions that reduce temperature-dependent nanoscale structural heterogeneities. Furthermore, the temperature- and thickness-dependent data provide a useful foundation for efficient design of micro-confined IL separation systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Reaction-diffusive dynamics of number-conserving dissipative quantum state preparation

The use of dissipation for the controlled creation of nontrivial quantum many-body correlated states is of much fundamental and practical interest. What is the result of imposing number conservation, which, in closed system, gives rise to diffusive spreading? For this work, we investigate this question for a paradigmatic model of a two-band system, with dissipative dynamics aiming to empty one band and to populate the other, which had been introduced before for the dissipative stabilization of topological states. Going beyond the mean-field treatment of the dissipative dynamics, we demonstrate the emergence of a diffusive regime for the particle and hole density modes at intermediate length- and timescales, which, interestingly, can only be excited in nonlinear response to external fields. We also identify processes that limit the diffusive behavior of this mode at the longest length- and timescales. Strikingly, we find that these processes lead to a reaction-diffusion dynamics governed by the Fisher-Kolmogorov-Petrovsky-Piskunov equation, making the designed dark state unstable towards a state with a finite particle and hole density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Measurement and analysis of grain boundary grooving by volume diffusion

Experimental measurements of isothermal grain boundary grooving by volume diffusion are carried out for Sn bicrystals in the Sn-Pb system near the eutectic temperature. The dimensions of the groove increase with a temporal exponent of 1/3, and measurement of the associated rate constant allows the determination of the product of the liquid diffusion coefficient D and the capillarity length Gamma associated with the interfacial free energy of the crystal-melt interface. The small-slope theory of Mullins is generalized to the entire range of dihedral angles by using a boundary integral formulation of the associated free boundary problem, and excellent agreement with experimental groove shapes is obtained. By using the diffusivity measured by Jordon and Hunt, the present measured values of Gamma are found to agree to within 5 percent with the values obtained from experiments by Gunduz and Hunt on grain boundary grooving in a temperature gradient.

Hardy, S. C.↗
DOE OSTI2021

Bulk and surface diffusion of neodymium in alpha-uranium: Ab initio calculations and kinetic Monte Carlo simulations

A fundamental understanding of lanthanide transport in metallic fuels is critical for high fidelity modeling of the fuel-cladding chemical interaction (FCCI) phenomenon, which can lead to the formation of brittle intermetallic compounds and premature failure of the cladding. Here we report a combined ab initio density functional theory (DFT) and kinetic Monte Carlo (KMC) study of the bulk diffusivity of Nd in α-U, fully taking into account the effect of radiation enhanced diffusion. In this work, the vacancy mechanism is considered to be the dominant mechanism for the bulk diffusion of Nd since a Nd interstitial is found to be intrinsically unstable in α-U. The surface diffusivity of a Nd adatom on α-U (001) surface has been further predicted using KMC simulations parameterized by DFT calculations. The present study suggests that Nd transport via the surface diffusion mechanism can be many orders of magnitude faster than bulk diffusion. Furthermore, the results from the present lower length scale study can be used to inform mesoscale phase-field simulations to determine the effective diffusion coefficient of Nd through α-U with a porous microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

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

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

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Perpendicular Diffusion Coefficient of Comic Rays: The Presence of Weak Adiabatic Focusing

The influence of adiabatic focusing on particle diffusion is an important topic in astrophysics and plasma physics. In the past, several authors have explored the influence of along-field adiabatic focusing on the parallel diffusion of charged energetic particles. In this paper, using the unified nonlinear transport theory developed by Shalchi and the method of He and Schlickeiser, we derive a new nonlinear perpendicular diffusion coefficient for a non-uniform background magnetic field. This formula demonstrates that the particle perpendicular diffusion coefficient is modified by along-field adiabatic focusing. For isotropic pitch-angle scattering and the weak adiabatic focusing limit, the derived perpendicular diffusion coefficient is independent of the sign of adiabatic focusing characteristic length. For the two-component model, we simplify the perpendicular diffusion coefficient up to the second order of the power series of the adiabatic focusing characteristic quantity. We find that the first-order modifying factor is equal to zero and that the sign of the second order is determined by the energy of the particles.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Performance of an asymmetric short annular diffuser with a nondiverging inner wall using suction

The performance of a short highly asymmetric annular diffuser equipped with wall bleed (suction) capability was evaluated at nominal inlet Mach numbers of 0.188, 0.264, and 0.324 with the inlet pressure and temperature at near ambient values. The diffuser had an area ratio of 2.75 and a length- to inlet-height ratio of 1.6. Results show that the radial profiles of diffuser exit velocity could be controlled from a severely hub peaked to a slightly tip biased form by selective use of bleed. At the same time, other performance parameters were also improved. These results indicate the possible application of the diffuser bleed technique to control flow profiles to gas turbine combustors.

Juhasz, A.↗
DOE OSTI2019

Probing Li ion dynamics in amorphous xLi 2 SO 4 ∙(1-x)LiPO 3 by quasielastic neutron scattering

The diffusion dynamics of a series of lithium sulfate substituted phosphate glass materials xLi 2 SO 4 ∙(1-x)LiPO 3 has been probed by quasielastic neutron scattering. Amorphous Li ion conductors are attractive as electrolyte materials for all-solid state batteries because they are highly isotropic and chemically stable. Local disorder is expected to reduce barriers to ion migration – leading to improved ionic conductivity relative to their crystalline counterpart – while minimizing unwanted electron transport. We report Li self-diffusion in these materials on a length scale comparable to the interatomic spacings, obtaining values D ≃ 55 ± 4 × 10 -8 cm 2 /s at 450 K. Elastic neutron scattering measurements show an alteration of the phosphate chain backbone of the glass material.

36 MATERIALS SCIENCE↗
NASA NTRS1950

High-Subsonic Performance Characteristics and Boundary-Layer Investigations of a 12 10-Inch-Inlet-Diameter Conical Diffuser

Performance and boundary-layer data were taken in a 12 degree 10-inch inlet-diameter conical diffuser of 2:1 exit- to inlet-area ratio. These data were taken for two inlet-boundary-layer conditions. The first condition was that of a thinner inlet boundary later (boundary-layer displacement thickness, delta* approximately equal to 0.034) produced by an inlet section approximately 1 inlet diameter in length between the entrance bell and the diffuser. The second condition was a thicker inlet boundary layer (delta* approximately equal to 0.120) produced by an additional inlet section length of approximately 6 diameters. Longitudinal static-pressure distributions were measured fro wall static orifices. Transverse total- and static-pressure surveys were made at the inlet and exit stations. Boundary-layer velocity distributions were measured at seven stations between the inlet and exit. These data were obtained for a Reynolds number (based on inlet diameter) range of 1 x 10(exp 6) to 3.9 x 10(exp 6). The corresponding Mach number range was from M = 0.2 to choking. At the maximum-power-available condition supersonic flow was obtained as far as 4.5 inches downstream from the diffuser inlet with a maximum Mach number of M approximately equal to 1.5. The total-pressure loss through the diffuser in percentage of inlet dynamic pressure was approximately 2.5 percent for the thinner inlet boundary later and 5.5 percent for the thicker inlet boundary later over the lower subsonic range. These valued increased with increasing flow rate- the values for the thicker inlet boundary later more than those for the thinner inlet boundary layer. The diffuser effectiveness, expressed as the ratio of the actual static-pressure rise to the ideal static-pressure rise, was about 85 percent for the thinner inlet boundary layer and about 67 percent for the thicker inlet boundary later in the lower subsonic range. These values decrease with increasing flow rate. Separated flow was observed for both inlet-boundary-layer conditions in the region of adverse pressure gradient just downstream of the transition curvature from inlet section to diffuser. The flow for the thinner-inlet-boundary-layer condition did not fully re-establish itself along the diffuser walls. The thicker inlet-boundary-layer flow, while not completely re-establishing the normal flow pattern downstream of the separated region, did re-establish more successfully than the thinner inlet boundary layer.

Little, B. H., Jr.↗
NASA NTRS1981

Boundary-layer analysis for the convection/diffusion transition in dendritic growth

The supercooling dependence of dendritic growth kinetics under the influence of convective heat transport is investigated theoretically and experimentally with emphasis on theoretical prediction of the supercooling level at which the transition from diffusion-controlled to convection-controlled dendritic growth occurs. It is shown that the crossover between diffusive and convective transport depends on the relative thickness of the Stefan length compared with the thermal boundary layer. These lengths become equal at a supercooling which may be calculated from diffusion theory and fluid mechanics. It is also shown that the crossover supercooling varies weakly with the gravitational acceleration, melt viscosity, and the volumetric expansion coefficient.

Glicksman, M. E.↗
DOE OSTI2018

Diffusion Blurring of GaAs Quantum Wells Grown at Low Temperature

The processes of the diffusion blurring of a periodic system of GaAs quantum wells separated by AlGaAs barriers are studied by photoluminescence spectroscopy. The system is grown by molecular-beam epitaxy at a low temperature (200°C) and additionally doped with Sb and P isovalent impurities. Postgrowth annealing at the temperature 750°C for 30 min induces an increase in the energy corresponding to the photoluminescence peak of the e1–hh1 exciton state in quantum wells because of blurring of the epitaxial GaAs/AlGaAs interfaces due to enhanced Al–Ga interdiffusion in the cation sublattice. For the Al concentration profile defined by linear diffusion into quantum wells, the Schrödinger equation for electrons and holes is solved. It is found that the experimentally observed energy position of the photoluminescence peak corresponds to the Al–Ga interdiffusion length 3.4 nm and to the effective diffusion coefficient 6.3 × 10{sup –17} cm{sup 2} s{sup –1} at the temperature 750°C. This value is found to be close to the corresponding value for GaAs quantum wells grown at low temperatures without additional doping with Sb and P impurities. From the results obtained in the study, it is possible to conclude that enhanced As–Sb and As–P interdiffusion in the anion sublattice only slightly influences the processes of Al–Ga interdiffusion in the cation sublattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Trapped bubbles keep pumice afloat and gas diffusion makes pumice sink

Pumice can float on water for months to years – long enough for pumice to travel across oceans and facilitate the spread of species. Long-lived pumice floatation is unexpected, however, because pumice pores are highly connected and water wets volcanic glass. As a result, observations of long floating times have not been reconciled with predictions of rapid sinking. We propose a mechanism to resolve this paradox – the trapping of gas bubbles by water within the pumice. Gas trapping refers to the isolation of gas by water within pore throats such that the gas becomes disconnected from the atmosphere and unable to escape. We use X-ray microtomography to image partially saturated pumice and demonstrate that non-condensable gas trapping occurs in both ambient temperature and hot (500 °C) pumice. Furthermore, we show that the size distribution of trapped gas clusters matches predictions of percolation theory. Finally, we propose that diffusion of trapped gas determines pumice floatation time. Experimental measurements of pumice floatation support a diffusion control on pumice buoyancy and we find that floatation time τ scales as τ∝L2Dθ2 where L is the characteristic length of pumice, D is the gas–water diffusion coefficient, and θ is pumice water saturation. A mechanistic understanding of pumice floatation is a step towards understanding how pumice is partitioned into floating and sinking components and provides an estimate for the lifetime of pumice rafts in the ocean.

58 GEOSCIENCES↗
DOE OSTI2018

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

We theoretically study the diffusion of a single attractive nanoparticle (NP) in unentangled and entangled polymer melts based on combining microscopic “core–shell” and “vehicle” mechanisms in a dynamic bond percolation theory framework. A physical picture is constructed which addresses the role of chain length (N), degree of entanglement, nanoparticle size, and NP–polymer attraction strength. The nanoparticle diffusion constant is predicted to initially decrease with N due to the dominance of the core–shell mechanism, then to cross over to the vehicle diffusion regime with a weaker N dependence, and eventually plateau at large enough N. This behavior corresponds to decoupling of NP diffusivity from the macroscopic melt viscosity, which is reminiscent of repulsive NPs in entangled melts, but here it occurs for a distinct physical reason. Specifically, it reflects a crossover to a transport mechanism whereby nanoparticles adsorb on polymer chains and diffuse using them as “vehicles” over a characteristic desorption time scale. Repetition of random desorption events then leads to Fickian long time NP diffusion. Complementary simulations for a range of chain lengths and low to moderate NP–polymer attraction strengths are also performed. They allow testing of the proposed diffusion mechanisms and qualitatively support the theoretically predicted dynamic crossover behavior. In conclusion, when the desorption time is smaller than or comparable to the onset of entangled polymer dynamics, the NP diffusivity becomes almost chain length independent.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Towards inverse microstructure-centered materials design using generative phase-field modeling and deep variational autoencoders

The field of Integrated Computational Materials Engineering (ICME) combines a broad range of methods to study materials’ responses over a spectrum of length scales. A relatively unexplored aspect of microstructure-sensitive materials design is uncertainty propagation and quantification (UP/UQ) of materials’ microstructure, as well as establishing process-structure–property (PSP) relationships for inverse material design. In this study, an efficient UP technique built on the idea of changing probability measures and a deep generative unsupervised representative machine learning method for microstructure-based design of thermal conductivity of materials is proposed. Probability measures are used to represent microstructure space, and Wasserstein metrics are used to test the efficiency of the UP method. By using deep Variational AutoEncoder (VAE), we identify the correlations between the material/process parameters and the thermal conductivity of heterogeneous dual-phase microstructures. Through high-throughput screening, UP, and the deep-generative VAE method, PSP relationships that are too complex can be revealed by exploiting the materials’ design space with an emphasis on microstructures. As a last point, we demonstrate generative machine learning serves as a useful tool for inverse microstructure-centered materials design, and we demonstrate this by examining the inverse design of thermal conductivity in nano-structured materials. Here, the results reveal the effects of morphology, volume fraction, characteristic length scale, and the individual thermal diffusivity of phases on the thermal conductivity of dual-phase alloys. Our findings emphasize the advantages of high-throughput phase-field modeling and generative deep learning for linking PSP and inverse microstructure-centered materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular dynamics simulations of radiation response of $\mathrm{LiAlO_2}$ and $\mathrm{LiAl_5O_8}$

Here, we report the findings of a computational investigation of defect production and migration in two lithium aluminate ceramics: LiAlO 2 and LiAl 5 O 8 . Although the first ceramic, LiAlO 2 has been widely investigated computationally, especially via molecular dynamics (MD), there have been no MD studies done on LiAl 5 O 8 up to date, due to the lack of interatomic potentials for this system. This work implemented an existing set of Li-Al-O coulombic and Buckingham potential parameters for the LiAl 5 O 8 system from the literature, followed by validating it based on experimental values of density, crystallinity, bond lengths and melting point. The Li + diffusion in the two ceramics was examined and was found to be one order of magnitude slower in LiAl 5 O 8 (D 0 = 3.17 x 10 -11 m 2 /s) as compared to that in LiAlO 2 (D 0 = 4.02 x 10 -10 m 2 /s) at 600 K. The lithium vacancy migration barrier of 4.15 eV in LiAl 5 O 8 was more than three times that in LiAlO 2 (1.31 eV) possibly due to stronger ordering in the Li-O 6 octahedra of LiAl 5 O 8 than in Li-O 4 tetrahedra of LiAlO 2 . The Li displacement threshold energy (E d ) in LiAl 5 O 8 was found to have a median value of 68 eV which is much higher than that in LiAlO 2 (40 eV). The greater E d for Li signifies a lower likelihood for defect formation and clustering and thus lower tendency for amorphization in LiAl 5 O 8 . The presented results show the difference in defect dynamics in the two ceramics that may help us understand the susceptibility of the two ceramics to amorphization caused by irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ion correlations explain kinetic selectivity in diffusion-limited solid-state synthesis reactions

Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pairwise reaction approaches have navigated the thermodynamic landscape with first-principles data but lack kinetic information, limiting their effectiveness. This gap leads to suboptimal precursor selection and predictions, especially for reactions forming competing phases with similar formation energies, where ion diffusion is a critical influence. Here we demonstrate an inorganic synthesis framework by incorporating machine learning-derived transport properties through ‘liquid-like’ product layers into a thermodynamic cellular reaction model. In the Ba–Ti–O system, known for its competitive polymorphism, we obtain accurate predictions of phase formation with varying BaO:TiO2 ratios as a function of time and temperature. We find that diffusion–thermodynamics interplay governs phase compositions, with cross-ion transport coefficients critical for predicting diffusion-limited selectivity. This work bridges length scales and timescales by integrating solid-state reaction kinetics with first-principles thermodynamics and spatial reactivity.

Atomistic models↗
DOE OSTI2018

Direct observation of the kinetics of gas–solid reactions using in situ kinetic and spectroscopic techniques

Developing fundamental insight for reactions between gas phase H 2 S and solid phase CuO has the potential to lead to improved materials and processes for natural gas purification. However, this insight requires detailed knowledge of the atomistic characteristics of the solid and how these characteristics influence the reaction mechanism and kinetics. Herein, we use fixed bed reactors, X-ray absorption spectroscopy, and transmission X-ray microscopy to simultaneously probe the fundamental kinetics of the reaction of CuO with H 2 S to form CuS, and thereby probe spatial-temporal chemical and structural changes of copper during this reaction. H 2 S removal reaction kinetics show similar trends in fixed bed reactors as in 10-20 µm sized particles. However, reaction fronts proceed through the entire diameter of particles heterogeneously, indicating the presence of pore diffusion resistance even at very small length scales. In addition, CuO sorbent samples with similar characteristics exhibit 3 times different sulfidation conversion with reaction rate constants that differ by a factor of 1.5. Furthermore, these differences in reaction kinetics and conversion indicate the critical impact of possible atomic scale differences and the formation of different copper sulfide products.

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

Eddy diffusivity operator in homogeneous isotropic turbulence

Here, we use the recently developed macroscopic forcing method to compute the scale-dependent eddy diffusivity characterizing ensemble-averaged scalar and momentum transport in incompressible homogeneous isotropic turbulence. For scales larger than the energy containing eddies, eddy diffusivity is found to be constant and consistent with the Boussinesq approximation. However, for small scales eddy diffusivity is found to vanish inversely proportional to the wave number. Behavior at all scales is reasonably captured by a nonlocal eddy diffusivity operator modeled as D/$\sqrt{I - l^2∇^2}$, where D is the eddy diffusivity in the Boussinesq limit, and l is a constant on the order of the large-eddy length. These results present a direct measurement of eddy diffusivity in turbulence with implications in turbulence modeling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗