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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Migration of inclusions in a matrix due to a spatially varying interface energy

An interfacial energy can be a function of a bulk field such as temperature or electric field. Here we find that in a system with a gradient in temperature or electric potential, the resulting variation in interfacial energy can induce a particle to migrate by either surface or bulk diffusion. For a circular particle under a constant unidirectional gradient in the bulk field, the field dependence of the interfacial energy induces a circular particle to move as a circle at a constant velocity along the direction from higher to lower interfacial energy. A linear stability analysis of this steady state migration suggests that perturbations will damp out as time evolves, and thus under these conditions a migrating circular particle is morphologically stable. Other spatial distributions of interface energy can lead to the distortion of an initially circular shaped particle during migration. A phase field model is developed that captures these distortions and verifies the theoretical results mentioned above.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thin-Film Paradigm to Probe Interfacial Diffusion during Solid-State Metathesis Reactions

We highlight a paradigm for studying complex reaction mechanisms that guide the synthesis of materials. Thin films of FeCl 2 and Na 2 S 2 were deposited to study the metathesis reaction to form FeS 2 and NaCl. In situ X-ray reflectivity was used to monitor the interface between materials, which revealed a slow, impeded reaction at high temperatures as compared to previous studies using powder samples. AC impedance and X-ray photoelectron spectroscopy provided insight into distribution of elements and conductivity of the phases present during the reaction, and phase-field modeling was used to elucidate the diffusion of ions throughout the thin-film bilayers. Here, the use of thin-film bilayers provides a simplified system to study solid-state metathesis reactions and highlights the complexity of diffusion at solid-state interfaces.

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

Simulation of Impedance Changes with Aging in Lithium Titanate-based Cells Using Physics-Based Dimensionless Modeling

Quantifying aging effects in lithium-ion cells with chemistries that have a flat open circuit potential is challenging. We implement a physics-based electrochemical model to track changes in the electrochemical impedance response of lithium titanate-based cells. Frequency domain equations of a pseudo two-dimensional model are made dimensionless, and the corresponding non-dimensional parameters are estimated using a Levenberg-Marquardt routine. The model weighs the relative contributions of changes in diffusion, ionic conduction within the electrolyte phase against solid phase electronic conduction towards cell aging. Solid-phase diffusion, charge transfer resistance and double layer capacitance at the solid-liquid interface are accounted for in the particle impedance. The estimation routine tracks dimensionless parameters using accelerated cycling data from full cells over 1000 cycles. The model can be deployed within a short time for state estimation using physics-based models without requiring prior knowledge of the battery chemistry, format, or capacity.

25 ENERGY STORAGE↗
NASA NTRS1999

Effects of Gravity on the Double-Diffusive Convection during Directional Solidification of a Non-Dilute Alloy with Application to the HgCdTe

General 2-D and 3-D finite element model of non-dilute alloy solidification was used to simulate growth of HgCdTe in terrestrial and microgravity conditions. Parametric research was undertaken to investigate effects of gravity level, gravity vector orientation and growth velocity on the pattern of melt convection, shape of crystal/melt interface and radial thermal gradient. Verification of the model was undertaken by comparison with previously published results. For low growth velocities plane front solidification occurs. The location and the shape of the interface was determined using melting temperatures obtained from the HgCdTe liquidus curve. The low thermal conductivity of the solid HgCdTe causes thermal short circuit through the ampoule walls, resulting in curved isotherms in the vicinity of the interface. Double-diffusive convection in the melt is caused by radial temperature gradients and by material density inversion with temperature. Cooling from below and the rejection at the solid-melt interface of the heavier HgTe-rich solute each tend to reduce convection. Because of these complicating factors dimensional rather then non-dimensional modeling was performed. For gravity levels higher then 10(exp -7) of terrestrial one it was found that the maximum convection velocity is extremely sensitive to gravity vector orientation and can be reduced at least by 50% by choosing proper orientation of the ampoule. The predicted interface shape is in agreement with one obtained experimentally by quenching.

Bune, Andris↗
DOE OSTI2023

Resolving experimental biases in the interpretation of diffusion experiments with a user-friendly numerical reactive transport approach

The reactive transport code CrunchClay was used to derive effective diffusion coefficients (D e ), clay porosities (ε), and adsorption distribution coefficients (K D ) from through-diffusion data while considering accurately the influence of unavoidable experimental biases on the estimation of these diffusion parameters. These effects include the presence of filters holding the solid sample in place, the variations in concentration gradients across the diffusion cell due to sampling events, the impact of tubing/dead volumes on the estimation of diffusive fluxes and sample porosity, and the effects of O-ring-filter setups on the delivery of solutions to the clay packing. Doing so, the direct modeling of the measurements of (radio)tracer concentrations in reservoirs is more accurate than that of data converted directly into diffusive fluxes. While the above-mentioned effects have already been described individually in the literature, a consistent modeling approach addressing all these issues at the same time has never been described nor made easily available to the community. A graphical user interface, CrunchEase, was created, which supports the user by automating the creation of input files, the running of simulations, and the extraction and comparison of data and simulation results. While a classical model considering an effective diffusion coefficient, a porosity and a solid/solution distribution coefficient (D e –ε–K D ) may be implemented in any reactive transport code, the development of CrunchEase makes it easy to apply by experimentalists without a background in reactive transport modeling. CrunchEase makes it also possible to transition more easily from a D e –ε–K D modeling approach to a state-of-the-art process-based understanding modeling approach using the full capabilities of CrunchClay, which include surface complexation modeling and a multi-porosity description of the clay packing with charged diffuse layers.

58 GEOSCIENCES↗
DOE OSTI2025

Multi-scale modeling of wastage layer formation in metallic fuel cladding

Fuel-cladding chemical interaction (FCCI) is a major concern for U-Zr metallic fuels' performance, primarily due to the formation of a brittle layer (wastage) in the cladding. This brittle layer, resulting from intermetallic compounds between cladding constituents Fe, Cr, and lanthanide fission products, significantly impacts the cladding's mechanical integrity. Recent efforts focus on developing a mechanistic modeling framework to understand lanthanide production, transport to the fuel-cladding interface, and phase transformation to intermetallic phases. A multi-scale computational approach has been used to calculate lanthanide transport rates, with atomistic calculations determining Nd diffusivities through the solid fuel matrix and along pore surfaces. These diffusivities inform a mesoscale model to determine an effective diffusion coefficient, accounting for porosity and infiltration with bond sodium. This effective diffusivity is used in engineering-scale simulations via the BISON fuel performance code, which has been validated against EBR-II and FFTF reactor experiments.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1990

Influence of convection on microstructure

In eutectic growth, as the solid phases grow they reject atoms to the liquid. This results in a variation of melt composition along the solid/liquid interface. In the past, mass transfer in eutectic solidification, in the absence of convection, was considered to be governed only by the diffusion induced by compositional gradients. However, mass transfer can also be generated by a temperature gradient. This is called thermotransport, thermomigration, thermal diffusion or the Soret effect. A theoretical model of the influence of the Soret effect on the growth of eutectic alloys is presented. A differential equation describing the compositional field near the interface during unidirectional solidification of a binary eutectic alloy was formulated by including the contributions of both compositional and thermal gradients in the liquid. A steady-state solution of the differential equation was obtained by applying appropriate boundary conditions and accounting for heat flow in the melt. Following that, the average interfacial composition was converted to a variation of undercooling at the interface, and consequently to microstructural parameters. The results obtained show that thermotransport can, under certain circumstances, be a parameter of paramount importance.

Wilcox, William R.↗
NASA NTRS1992

Variable Property Flow in Rectangular Ducts with Repeated Rectangular Rib Roughness

PHOENICS was used to simulate turbulent flow of supercritical hydrogen through asymmetrically heated rectangular ducts with one side rib-roughened, in order to provide design data for active cooling systems of hypersonic aircraft where the hydrogen fuel is used as coolant. Variable property and conjugate heat transfer effects were considered. The computations using PHOENICS required provision of property sub-routines for supercritical hydrogen, a low-Reynolds number form of the k-epsilon turbulence model, a rough-wall wall function and a procedure for calculating proper diffusion coefficients at the fluid-solid interface. The effect of each design variable such as width and height of duct and wall thickness, on pressure drop and maximum wall temperature was investigated. PHOENICS version 1.4 was used on an IBM 3090 computer.

Youn, B.↗
DOE OSTI2025

Decoupling Li out-diffusion and surface diffusion in the lithiation-assisted epitaxial growth of lithium tungstate

Lithiation-assisted epitaxy offers a flexible and robust approach for synthesizing high-quality Li-containing materials and interfaces with precise control. Here, in this study, we use lithium tungstate (Li x WO 3+x/2 , where x = 0 to 2) as a model system to investigate the intertwined effects of Li out-diffusion-induced compositional changes and surface-diffusion-induced morphological changes. By systematically varying synthesis and processing conditions, we uncover their impact on lithium tungstate film formation. Comprehensive characterizations, including X-ray diffraction, atomic force microscopy, X-ray photoemission spectroscopy and time-of-flight secondary ion mass spectrometry, reveal that low-temperature growth (< 300 °C) followed by high-temperature annealing yields continuous lithium tungstate films with significantly reduced surface roughness. In contrast, high-temperature deposition (≥ 300 °C) accelerates surface diffusion and Li out-diffusion, leading to island formation. Furthermore, in situ scanning transmission electron microscopy demonstrates the beam sensitivity of Li 2 WO 4 and reveals a phase transition from Li 2 WO 4 to LiWO 3.5 under prolonged electron beam exposure. These findings deepen our understanding of how to control composition and morphology of Li-containing films, providing valuable insights for the design and integration of energy materials.

Shi, Jueli [Pacific Northwest National Laboratory ↗
DOE OSTI2020

Interface learning in fluid dynamics: Statistical inference of closures within micro–macro-coupling models

Many complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal scales present in the flow. The accuracy of the solution is governed by how the information is exchanged between these solvers at the interface and several methods have been devised for such coupling problems. In this article, we construct a data-driven model by spatially coupling a microscale lattice Boltzmann method (LBM) solver and macroscale finite difference method (FDM) solver for reaction-diffusion systems. The coupling between the micro-macro solvers has one to many mapping at the interface leading to the interface closure problem, and we propose a statistical inference method based on neural networks to learn this closure relation. The performance of the proposed framework in a bifidelity setting partitioned between the FDM and LBM domain shows its promise for complex systems where analytical relations between micro-macro solvers are not available.

42 ENGINEERING↗
DOE OSTI2022

Production and diffusion of H 2 O 2 during the interaction of a direct current pulsed atmospheric pressure plasma jet on a hydrogel

The interaction of cold atmospheric pressure plasma jets with hydrogels has been used as a model system to study the interaction of plasmas with tissues. In this study, we analyze the diffusion of reactive oxygen species (in particular H 2 O 2 ) and quantify the amount of plasma-produced H 2 O 2 species that penetrates into a gelatin hydrogel. We show that the diffusion constant of H 2 O 2 in 10% gelatin hydrogel is similar to its diffusion constant in water and that the production of H 2 O 2 in the hydrogel is significantly less than the production of H 2 O 2 in distilled water for the same plasma operation conditions suggesting that the scavenging of OH radicals at the plasma-gel interface significantly reduces the H 2 O 2 production.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2000

The Turbulent/Non-Turbulent Interface Bounding a Far-Wake

The velocity fields of a turbulent wake behind a flat plate obtained from the direct numerical simulations of Moser et al. are used to study the structure of the flow in the intermittent zone where there are, alternately, regions of fully turbulent flow and non-turbulent velocity fluctuations either side of a thin randomly moving interface. Comparisons are made with a wake that is 'forced' by amplifying initial velocity fluctuations. There is also a random temperature field T in the flow; T varies between constant values of 0.0 and 1.0 on the sides of the wake. The value of the Reynolds number based on the centreplane mean velocity defect and halfwidth b of the wake is Re approx. = 2000. It is found that the thickness of the continuous interface is about equal to 0.07b, whereas the amplitude of fluctuations of the instantaneous interface displacement y(sub I)(t) is an order of magnitude larger, being about 0.5b. This explains why the mean statistics of vorticity in the intermittent zone can be calculated in terms of the probability distribution of y(sub I) and the instantaneous discontinuity in vorticity across the interface. When plotted as functions of y - y(sub I), the conditional mean velocity (U) and temperature (T) profiles show sharp jumps Delta(U) and Delta(T) at the interface adjacent to a thick zone where (U) and (T) vary much more slowly. Statistics for the vorticity and velocity variances, available in such detail only from DNS data, show how streamwise and spanwise components of vorticity are generated by vortex stretching in the bulges of the interface. Flow fields around the interface, analyzed in terms of the local streamline pattern, confirm previous results that the advancement of the vortical interface into the irrotational flow is driven by large-scale eddy motion. It is argued that because this is an inviscid mechanism the entrainment process is not sensitive to the value of Re, and that small-scale nibbling only plays a subsidiary role. While mean Reynolds stresses decrease gradually in the intermittent zone, conditional stresses are found to decrease sharply towards zero at the interface. Using one-point turbulence models applied to either unconditional or conditional statistics for the turbulent region and then averaged, the entrainment rate E(sub b) would, if calculated exactly, be zero. But if computed with standard computational methods, E(sub b) would be non-zero because of numerical diffusion. It is concluded that the current practice in statistical models of approximating entrainment by a diffusion process is computationally arbitrary and physically incorrect. An analysis shows how E(sub b) is related to Delta(U) and the jump in shear stress at the interface, and correspondingly to Delta(T) and the heat flux.

Bisset, David K.↗
NASA NTRS1985

Study of the kinetics and mechanism of the thermal nitridation of SiO2

X-ray photoelectron spectroscopy (XPS) has been used to study the nitridation time and temperature dependence of the nitrogen distribution in thermally nitrided SiO2 films. The XPS data show that the maximum nitrogen concentration near the (SiO(x)N(y)/Si interface is initially at the interface, but moves 20-25 A away from the interface with increasing nitridation time. Computer modeling of the kinetic processes involved is carried out and reveals a mechanism in which diffusing species, initially consisting primarily of nitrogen, react with the substrate, followed by formation of the oxygen-rich oxynitride due to reaction of the diffusing oxygen displaced by the slower nitridation of the SiO2. The data are consistent with this mechanism provided the influence of the interfacial strain on the nitridation and oxidation kinetics is explicitly accounted for.

Vasquez, R. P.↗
NASA NTRS1990

Growth morphology with anisotropic surface kinetics

The morphological evolution of crystals growing from an incongruent vapor phase is studied using a Monte Carlo model, and the full range of growth morphologies is recovered. The diffusion in the bulk nutrient and the anisotropy in the interface kinetics are morphologically destabilizing and stabilizing, respectively. For a given set of simulation parameters and lattice symmetries there is a critical size, which scales linearly with the mean free path in the vapor, beyond which a crystal cannot retain its stable, macroscopically faceted growth shape. Surface diffusion stabilizes faceted growth on the shorter scale of the mean surface diffusion length. In simulations with a uniform drift superimposed on the random walk nutrient transport, crystal faces oriented toward the drift show enhanced morphological stability compared to the purely diffusive situation. Rotational drifts with periodic reversal of direction are morphologically stabilizing for all crystal facets.

Xiao, Rong-Fu↗
NASA NTRS1999

The Dissolution of an Interfween Miscible Liquids

The disappearance of the surface tension of the interface of a binary mixture, measured using the dynamic surface light scattering technique, is slower for a binary mixture of higher density contrast. A comparison with a naive diffusion model, expected to provide a lower limit for the speed of dissolution in the absence of gravity shows that the interfacial surface tension disappears much slower than even by diffusion with the effect becoming much more pronounced when density contrast between the liquid phases is increased. Thus, the factor most likely to be responsible for this anomalously slow dissolution is gravity. A mechanism could be based on the competition between diffusive relaxation and sedimentation at the dissolving interface.

Vlad, D.H.↗
NASA NTRS1998

3-D Modeling of Double-Diffusive Convection During Directional Solidification of a Non-Dilute Alloy with Application to the HgCdTe Growth Under Microgravity Conditions

A numerical calculation for a non-dilute alloy solidification was performed using the FIDAP finite element code. For low growth velocities plane front solidification occurs. The location and the shape of the interface was determined using melting temperatures from the HgCdTe liquidus curve. The low thermal conductivity of the solid HgCdTe causes thermal short circuit through the ampoule walls, resulting in curved isotherms in the vicinity of the interface. Double-diffusive convection in the melt is caused by radial temperature gradients and by material density inversion with temperature. Cooling from below and the rejection at the solid-melt interface of the heavier HgTe-rich solute each tend to reduce convection. Because of these complicating factors dimensional rather then non-dimensional modeling was performed. Estimates of convection contributions for various gravity conditions was performed parametrically. For gravity levels higher then 1 0 -7 of earth's gravity it was found that the maximum convection velocity is extremely sensitive to gravity vector orientation and can be reduced at least by factor of 50% for precise orientation of the ampoule in the microgravity environment. The predicted interface shape is in agreement with one obtained experimentally by quenching. The results of 3-D modeling are compared with previous 2-D finding. A video film featuring melt convection will be presented.

Bune, Andris V.↗
DOE OSTI2023

A new approach for simulating inhomogeneous chemical kinetics

Abstract In this paper, inhomogeneous chemical kinetics are simulated by describing the concentrations of interacting chemical species by a linear expansion of basis functions in such a manner that the coupled reaction and diffusion processes are propagated through time efficiently by tailor-made numerical methods. The approach is illustrated through modelling $$\alpha$$ α - and $$\gamma$$ γ -radiolysis in thin layers of water and at their solid interfaces from the start of the chemical phase until equilibrium was established. The method’s efficiency is such that hundreds of such systems can be modelled in a few hours using a single core of a typical laptop, allowing the investigation of the effects of the underlying parameter space. Illustrative calculations showing the effects of changing dose-rate and water-layer thickness are presented. Other simulations are presented which show the approach’s capability to solve problems with spherical symmetry (an approximation to an isolated radiolytic spur), where the hollowing out of an initial Gaussian distribution is observed, in line with previous calculations. These illustrative simulations show the generality and the computational efficiency of this approach to solving reaction-diffusion problems. Furthermore, these example simulations illustrate the method’s suitability for simulating solid-fluid interfaces, which have received a lot of experimental attention in contrast to the lack of computational studies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Dynamics of Electric Polarization and Relaxation of Ions at Humid Calcite Surfaces

Mobile ions at mineral surfaces can respond to an applied electric field, adopting a new distribution that effectively represents polarization of the electrical double layer. When the field is released, the ions relax to their equilibrium distribution. In both cases, the dynamics are characteristic of the interface. However, current models of electrokinetic phenomena are not sufficiently robust to accurately predict collective ion dynamics at structurally and chemically specific mineral–water interfaces. Here, in this study, we use electrostatic force microscopy (EFM) to investigate the dynamics of ion relaxation at hydrated calcite (104) surfaces at controlled relative humidity (RH). Electrically biased probes are used to polarize the distributions of calcium and carbonate ions that are intrinsic to this interface across a range of RH values. Polarization kinetics are tracked by monitoring the tip–sample force gradient during charging, and EFM imaging is used to characterize the spatial relaxation dynamics after the applied field is released. Electrostatic finite element modeling of the sample/probe system across length-scales from nanometers to millimeters reproduces the observed stretched exponential charging response. Together, these results allow us to estimate the ion diffusivities at the interface across a wide range of RH values. These diffusivities increase by roughly 5 orders of magnitude as the RH is increased from 5 to 90%, highlighting the critical role of adsorbed water for surface ion solvation that enables ion mobility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗