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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 523 records · Page 29

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NASA NTRS1990

Supersonic combustor modeling

The physical phenomena involved when a supersonic flow undergoes chemical reaction are discussed. Detailed physical models of convective and diffusive mixing, and finite rate chemical reaction in supersonic flow are presented. Numerical algorithms used to solve the equations governing these processes are introduced. Computer programs using these algorithms are used to analyze the structure of the reacting mixing layer. It is concluded that, as in subsonic flow, exothermic heat release in unconfined supersonic flows retards fuel/air mixing. Non mixing is shown to be a potential problem in reducing the efficiency of supersonic as well as subsonic combustion. Techniques for enhancing fuel/air mixing and combustion are described.

Riggins, David W.↗

NASA NTRS1992

Three-dimensional compressible turbulent computations for a diffusing S-duct

The purpose of the present study was to evaluate the capability of the computational fluid dynamics computer program PARC3D to model flow in a typical diffusing subsonic S-duct, with strong secondary flows. This evaluation is needed to provide confidence in the analysis of aircraft inlets, which have similar geometries. The performance predictions include total pressure profiles, static pressures, velocity profiles, boundary layer data, and skin friction data. Flow in the S-duct is subsonic, and the boundary layers are assumed to be turbulent. The results for both H and O grid solutions, are compared with existing test data.

Smith, C. F.↗

NASA NTRS1991

A model of the evaporation of binary-fuel clusters of drops

A formulation has been developed to describe the evaporation of dense or dilute clusters of binary-fuel drops. The binary fuel is assumed to be made of a solute and a solvent whose volatility is much lower than that of the solute. Convective flow effects, inducing a circulatory motion inside the drops, are taken into account, as well as turbulence external to the cluster volume. Results obtained with this model show that, similar to the conclusions for single isolated drops, the evaporation of the volatile is controlled by liquid mass diffusion when the cluster is dilute. In contrast, when the cluster is dense, the evaporation of the volatile is controlled by surface layer stripping, that is, by the regression rate of the drop, which is in fact controlled by the evaporation rate of the solvent. These conclusions are in agreement with existing experimental observations. Parametric studies show that these conclusions remain valid with changes in ambient temperature, initial slip velocity between drops and gas, initial drop size, initial cluster size, initial liquid mass fraction of the solute, and various combinations of solvent and solute. The implications of these results for computationally intensive combustor calculations are discussed.

Harstad, K.↗

NASA NTRS2012

Environmental Barrier Coating (EBC) Durability Modeling; An Overview and Preliminary Analysis

A study outlining a fracture mechanics based model that is being developed to investigate crack growth and spallation of environmental barrier coating (EBC) under thermal cycling conditions is presented. A description of the current plan and a model to estimate thermal residual stresses in the coating and preliminary fracture mechanics concepts for studying crack growth in the coating are also discussed. A road map for modeling life and durability of the EBC and the results of FEA model(s) developed for predicting thermal residual stresses and the cracking behavior of the coating are generated and described. Further initial assessment and preliminary results showed that developing a comprehensive EBC life prediction model incorporating EBC cracking, degradation and spalling mechanism under stress and temperature gradients typically seen in turbine components is difficult. This is basically due to mismatch in thermal expansion difference between sub-layers of EBC as well as between EBC and substrate, diffusion of moisture and oxygen though the coating, and densification of the coating during operating conditions as well as due to foreign object damage, the EBC can also crack and spall from the substrate causing oxidation and recession and reducing the design life of the EBC coated substrate.

Abdul-Aziz, A.↗

NASA NTRS1985

Heat and extension at mid- and lower crustal levels of the Rio Grande rift

The process by which large amounts (50 to 200 percent) of crustal extension are produced was concisely described by W. Hamilton in 1982 and 1983. More recently, England, Sawyer, P. Morgan and others have moved toward quantifying models of lithospheric thinning by incorporating laboratory and theoretical data on rock rheology as a function of composition, temperature, and strain rate. Hamilton's description identifies three main crustal layers, each with a distinctive mechanical behavior; brittle fracturing and rotation in the upper crust, discontinuous ductile flow in the middle crust and laminar ductile flow in the lower crust. The temperature and composition dependent brittle-ductile transition essentially defines the diffuse boundary between upper and middle crust. It was concluded that the heat responsible for the highly ductile nature of the lower crust and the lensoidal and magma body structures at mid-crustal depths in the rift was infused into the crust by relatively modest ( 10 percent by mass) magmatic upwelling (feeder dikes) from Moho levels. Seismic velocity-versus-depth data, supported by gravity modeling and the fact that volumes of rift related volcanics are relatively modest ( 6000 cubic km) for the Rio Grande system, all imply velocities and densities too small to be consistent with a massive, composite, mafic intrusion in the lower crust.

Olsen, K. H.↗

DOE OSTI2026

On the Ordering Mechanism of Cu + in 2D van der Waals Multiferroic CuCrP 2 S 6

CuCrP 2 S 6 is a van der Waals multiferroic where the tunable Cu + sublattice underpins its exceptional ferroelectric and electronic switching properties. Yet, the microscopic mechanism governing Cu + ordering has remained elusive. Here, we combine single-crystal X-ray and neutron diffraction with pair distribution function analysis to uncover a temperature-driven evolution of Cu + ordering, giving rise to an incommensurate quasi-antipolar phase between the paraelectric and antiferroelectric states. The modulation originates from correlated Cu + occupancy redistribution coupled to breathing distortion of surrounding S 3 triangles, establishing a symmetry-adapted lattice distortion mode. Diffuse scattering persisting over 35 K above the transition confirms that the structural instability follows an order-disorder mechanism. The spontaneous off-centering of Cu + positions CuCrP 2 S 6 as a model platform for correlated order-disorder phenomena in 2D layered ferroics, and provides design principles for next-generation memory and logic devices.

ferroelectrics↗

DOE OSTI2024

Elucidating the role of Cr migration in Ni-Cr exposed to molten FLiNaK via multiscale characterization

Structural materials used in nuclear reactor environments are subjected to coupled extremes such as high temperature, irradiation, and corrosion which act in concert to degrade their functional performance. Connecting alloy microstructure such as grain boundaries, and accumulating point defects with corrosion attack and pore morphology is critical to understanding underlying mechanisms. We uncover the compositional variations and morphology at multiple length scales in corrosion-damaged Ni-Cr alloy after exposure to oxidants in molten fluoride salts. A complex network of dense corrosion pores is detected by surface-level SEM observations. The corrosion pores take on a 1-dimensional morphology and are enriched with Ni and depleted of Cr 1–5 µm from the pore surface. STEM-EDS and 4D-STEM strain maps acquired simultaneously highlight the local variations in composition and structure of a ≤ 200 nm Cr-rich layer identified from a cross-section taken at the bottom of an isolated corrosion pore between the Ni-Cr alloy matrix and the embedded salt. However, the absence of an observed interface between the Ni-Cr alloy matrix and the FCC-structured Cr-rich layer suggests that Cr plating from the salt did not transpire. These findings support a proposed Cr lattice diffusion mechanism rather than Cr-precipitation from the salt to accommodate temperature transient conditions during sample cooling. Through the development of a 1D phase field model, these results are rationalized by formation energies for the Ni- and Cr-oxidation into the molten salt. This study reveals the locally altered microstructure caused by high temperature corrosion in non-steady-state molten salt nuclear reactor environments.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Adhesively Bonded Copper and Polyimide for Flexible Printed Circuit Boards: A Data-Driven Degradation Study Under Accelerated Aging

The long-term durability of polyimide laminated adhesive based flexible printed circuit boards (PCBs) is critical to the microelectronics industry. The interface of the adhesive layer binding the polyimide and copper layers is particularly vulnerable since decreased bonding strength can lead to deadhesion, performance loss, and premature device failure. Here, in this study, adhesive-bonded polyimide and copper samples are subjected to 1000 h of damp heat exposure (85 °C/85%RH) to evaluate the impact of moisture and copper inclusion on the adhesive bonding performance. Significant copper diffusion through the adhesive layer is observed, which, combined with moisture uptake, is found to substantially weaken interfacial adhesion in copper-containing samples, thereby reducing device lifetime. Observed surface and bulk material changes are correlated to adhesion strength using the network structural equation modeling (netSEM) approach, resulting in a robust predictive model of performance degradation based on measurable materials properties.

Chemistry↗

NASA NTRS2020

Asteroid Cooling Rates Indicated by K-Feldspar Exsolution Textures in H4 Ordinary Chondrites

Undisturbed thermal metamorphism in ordinary chondrite (OC) asteroids, produced through the radioactive decay of 26Al, is expected to result in an onion-shell-like structure. In such a structure, the inner layers of the asteroid experience more extensive thermal metamorphism, as represented by higher petrologic type, than the exterior layers. Furthermore, cooling rates are expected to be slower for OCs of high petrologic type than those of low petrologic type. However, cooling rates determined using metallographic methods and pyroxene diffusion are inconsistent with onion-shell-style cooling and have resulted in new models. These models argue for the disruption of the asteroid after peak metamorphism followed by reaccretion into a rubble pile. Improved constraints on cooling rates would provide a better understanding of the timing and scale of disruptive events. Feldspar microtextures are another tool that can be used to determine asteroid cooling rates. In OC chondrules, plagioclase is present as either a primary phase, or a secondary phase forming from the crystallization of mesostasis glass through petrologic type 4, followed by chemical and textural equilibration. Potas-sium feldspar is observed in petrologic types 3.6-6, as either patches or lamellae exsolved from albite in a perthite texture, often near pores or fractures. Exsolution occurs most commonly, and most extensively, in petrologic type 4. Because the feldspar exsolution wavelength is related to the rate at which grains cooled from the solvus temperature, determined from the mineral’s bulk composition, the chondrite cooling rate can be measured from regions of exsolution. We have previously reported the perthite exsolution cooling rate of Avanhandava, an H4 chondrite, to be 1 °C per 1-4 months over a temperature interval of 765-670 °C. A peristerite exsolution texture was also present in the Na-rich lamellae for which we estimated a cooling rate of 1 °C in 103-104 years from 570-540 °C. Overall, the cooling rates determined from Avanhandava are consistent with pyroxene diffusion (fast cooling at high temperatures) and metallographic rates (slow cooling at low temperatures), hence with the rubble pile model of disruption and reaccretion. Here, we characterize feldspar microtextures in four additional H4 chondrites to test the consistency of feldspar cooling rates across a range of samples. We show that all H4s are similar and support rubble pile models.

Lewis, J. A.↗

NASA NTRS1995

Low altitude signature of the plasma sheet boundary layer: Observations and model

Low-altitude spacecraft on magnetotail field lines often detect a distinctive signature in the precipitating ion flux. A velocity-dispersed ion structure is often observed near the poleward boundary of the auroral oval. At the low-latitude edge of this structure an absence of precipitating ions is seen, previously referred to as 'the gap,' separating the velocity -- dispersed ions at the higher latitudes from the more diffuse, plasma sheet-like ions at lower latitudes. We present a model of low-altitude particle precipitation that reproduces these observed features in the ion spectra and provides a quantitative estimate of the downtail plasma sheet properties. The model calculations are compared with observations from the Akebono spacecraft. In this model, the dispersed ion velocity signature maps to a region in the distant plasma sheet where the plasma has a field-aligned bulk flow. The gap maps to a region in the distant magnetotail where the ion fluxes are below the detection threshold of the instrument, due to the low plasma sheet density and temperature in that region.

Onsager, T. G.↗

DOE OSTI2023

Large-scale physically accurate modelling of real proton exchange membrane fuel cell with deep learning

Proton exchange membrane fuel cells, consuming hydrogen and oxygen to generate clean electricity and water, suffer acute liquid water challenges. Accurate liquid water modelling is inherently challenging due to the multi-phase, multi-component, reactive dynamics within multi-scale, multi-layered porous media. In addition, currently inadequate imaging and modelling capabilities are limiting simulations to small areas (<1 mm 2 ) or simplified architectures. Herein, an advancement in water modelling is achieved using X-ray micro-computed tomography, deep learned super-resolution, multi-label segmentation, and direct multi-phase simulation. The resulting image is the most resolved domain (16 mm 2 with 700 nm voxel resolution) and the largest direct multi-phase flow simulation of a fuel cell. This generalisable approach unveils multi-scale water clustering and transport mechanisms over large dry and flooded areas in the gas diffusion layer and flow fields, paving the way for next generation proton exchange membrane fuel cells with optimised structures and wettabilities.

25 ENERGY STORAGE↗

DOE OSTI2025

Building confidence in models for complex barrier systems for radionuclides

The modeling and simulation of the Cement-clay Interaction-Diffusion field (CI-D) experiment at the Mont Terri site in Switzerland presented here demonstrates that it is possible to capture the multiscale physical and chemical features of natural and engineered barrier systems for radionuclides. The simulations are successfully carried out with the newly developed CrunchODiTi high-performance computing software that accounts for multiple continua, including a continuum representing the electrical double layer (EDL) developed along negatively charged clay particles in clay rock. The simulation also accounts for both the complex three-dimensional (3D) geometry, expected as the norm in a geological waste repository, and the anisotropy of the geological formation. In addition, the high resolution of the model makes it possible to include "skin effects" developed at the interface between highly reactive materials, in this case between the high pH cement and the circumneutral but electrostatic Opalinus Clay. The successful history matching with the field experiment demonstrates that the distinct geochemical and physical properties of the cement and the Opalinus Clay in the CI-D experiment can be accounted for. Such analyses are essential for developing a defensible safety case for the underground storage of radioactive waste.

Sarsenbayev, Dauren↗

DOE OSTI2021

Modeling of High-Temperature Corrosion of Zirconium Alloys Using the eXtended Finite Element Method (X-FEM)

Oxidation modeling in modern nuclear fuel performance codes is currently limited by the lack of coupling with mechanics, thus preventing proper description of how high-temperature oxidation impacts mechanical properties. This is mostly due to the fact that the finite difference formalism adopted in corrosion models is incompatible with the direct coupling with mechanics in the finite element modeling employed in modern nuclear fuel performance codes. In this study, a physically based zirconium alloy corrosion model called the Coupled-Current Charge Compensation (C4) model, which was initially developed for operating temperature conditions, has been updated to include high-temperature corrosion in order to provide additional critical information (e.g., oxygen concentration profile) under loss-of-coolant accident (LOCA) conditions—information lacking in existing empirical models. The C4 model was implemented in the MOOSE finite-element framework developed at Idaho National Laboratory, enabling it to be used in the BISON nuclear fuel performance code based on the MOOSE framework. To precisely track the different interfaces at a relatively low computational cost, the eXtended Finite Element Method (X-FEM) was applied in MOOSE. The model’s results were compared to those of existing empirical models as well as metallographic analysis of high-temperature oxidized Zircaloy-4 coupons. Oxygen diffusivities in the a and ß phases resulting from this comparison closely agree with those found in the literature. The C4 model implemented with X-FEM in MOOSE now has the capability to accurately predict oxide, oxygen-stabilized a, and prior ß phase layer growth kinetics under isothermal exposure at high temperature (1000–1500°C). Furthermore, in contrast with the empirical models, the C4 model accounts for the finite thickness of the fuel cladding. It can predict the oxygen concentration profile evolution through the whole cladding, enabling evaluation of the remaining ductile thickness—a crucial variable for modeling the mechanical behavior of the fuel cladding under LOCA. Furthermore, this implementation allows direct coupling with mechanics, at a low computing cost, using finite-element-based nuclear fuel performance codes such as BISON.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Establishment of a Vertically Integrated Domestic Manufacturing Process for Production of Substrates Needed for Manufacture of Gas Diffusion Layers

In this project, AvCarb, LLC evaluated the baseline performance metrics of commercial carbon veils and their corresponding Gas Diffusion Layers (GDLs) with the goal of establishing an optimized, vertically integrated production system for wet-laid nonwoven substrates used in gas diffusion media for electrochemical energy storage and conversion devices. Mechanical testing and microstructural characterization were conducted and used to develop a multiscale computational model capable of simulating and predicting the performance of GDLs in fuel cells. Although the project successfully generated foundational transport and modeling data, it was terminated prior to identifying the critical GDL design parameters necessary for full optimization. The program aimed to improve carbon veil fabrication through enhanced fiber dispersion, fiber-fiber adhesion control, and improved web formation, enabling the production of high-quality, uniform substrates. Simulations were intended to guide mixing and solution delivery system design and process conditions, followed by production-scale trials to evaluate fiber dispersion, web uniformity, and mechanical robustness. At full deployment, the proposed production line would have been capable of producing approximately 650,000 m² of carbon veil annually. This capability remains strategically important, as the United States currently lacks a domestic source of wet-laid nonwoven carbon substrates that satisfy the stringent quality requirements for fuel-cell GDLs and electrolyzers representing an ongoing supply-chain vulnerability. Beyond supply-chain benefits, the project established a robust benchmarking dataset for existing commercial carbon veils while advancing next-generation material concepts targeting improved performance and manufacturing consistency.

Olson, Cynthia Lemay↗

NASA NTRS1979

Finite-element numerical modeling of atmospheric turbulent boundary layer

A dynamic turbulent boundary-layer model in the neutral atmosphere is constructed, using a dynamic turbulent equation of the eddy viscosity coefficient for momentum derived from the relationship among the turbulent dissipation rate, the turbulent kinetic energy and the eddy viscosity coefficient, with aid of the turbulent second-order closure scheme. A finite-element technique was used for the numerical integration. In preliminary results, the behavior of the neutral planetary boundary layer agrees well with the available data and with the existing elaborate turbulent models, using a finite-difference scheme. The proposed dynamic formulation of the eddy viscosity coefficient for momentum is particularly attractive and can provide a viable alternative approach to study atmospheric turbulence, diffusion and air pollution.

Lee, H. N.↗

NASA NTRS2018

Photometric and Spectroscopic Properties of Type Ia Supernova 2018oh with Early Excess Emission from the Kepler 2 Observations

Supernova (SN) 2018oh (ASASSN-18bt) is the ﬁrst spectroscopically conﬁrmed Type Ia supernova (SN Ia) observed in the Kepler ﬁeld. The Kepler data revealed an excess emission in its early light curve, allowing us to place interesting constraints on its progenitor system. Here we present extensive optical, ultraviolet, and nearinfrared photometry, as well as dense sampling of optical spectra, for this object. SN 2018oh is relatively normal in its photometric evolution, with a rise time of 18.3±0.3 days and Δ(m15)(B)=0.96±0.03 mag, but it seems to have bluer B−V colors. We construct the “UVOIR” bolometric light curve having a peak luminosity of 1.49×10(Exp 43) erg/s, from which we derive a nickel mass as 0.55±0.04M(ʘ) by ﬁtting radiation diffusion models powered by centrally located 56Ni. Note that the moment when nickel-powered luminosity starts to emerge is +3.85 days after the ﬁrst light in the Kepler data, suggesting other origins of the early-time emission, e.g., mixing of 56Ni to outer layers of the ejecta or interaction between the ejecta and nearby circumstellar material or a nondegenerate companion star. The spectral evolution of SN 2018oh is similar to that of a normal SN Ia but is characterized by prominent and persistent carbon absorption features. The CII features can be detected from the early phases to about 3 weeks after the maximum light, representing the latest detection of carbon ever recorded in an SN Ia. This indicates that a considerable amount of unburned carbon exists in the ejecta of SN 2018oh and may mix into deeper layers.

Thomas Barclay↗

NASA NTRS2023

Numerical Investigation of Film Coefficient Approximation for Chemically Reacting Boundary-Layer Flows

Aerothermal analysis of spacecraft planetary entry is heavily dependent on heritage engineering models. The film coefficient heat transfer model examined in this paper estimates the convective heating to the vehicle for a laminar, dissociated, chemically reacting boundary layer for an Earth atmosphere. This model requires information about the vehicle and flowfield for a given trajectory point and estimates a proportional relationship between enthalpy potential and convective heat flux. In practice it is the aerothermal engineer who must decide which assumptions are appropriate for his/her application. This work looks at numerous CFD simulations for an arbitrary, axisymmetric flight vehicle to analyze the relative importance of both the mass and energy constraints imposed at the wall boundary, as well as the effect of various diffusion models. Within the subset of tested energy boundary conditions, it is found that the most desirable energy boundary condition is the radiative equilibrium boundary condition, which permits conservative estimates of convective heat flux, but also generates flowfield-dependent spatial thermal distributions along the surface. Other key findings are presented in an effort to make the film coefficient engineering model readily available to design engineers across industry.

Film coefficient↗

DOE OSTI2022

Modeling of deposit formation in mesoporous substrates via atomic layer deposition: Insights from pore‐scale simulation

Atomic layer deposition (ALD) has been a promising technique in fabricating membranes and tuning their properties with a precision at the atomic level. Fabrication of zeolitic imidazolate framework (ZIF) membranes using the ligand-induced permselectivation (LIPS) method starts with the formation of an oxide in a mesoporous substrate by ALD and is followed by the transformation of this oxide to ZIF using imidazolate vapor treatment. The objective of the ALD step is to block the mesopores with a thin deposit, that is, one with small penetration depth and small thickness on the top surface of the substrate. Unlike typical ALD on nonporous substrates, where all available sites react per ALD cycle, thin deposit formation in a mesoporous substrate requires that only a small fraction of the available deposition sites (i.e., close to the substrate surface) is subjected to ALD. Consequently, reactant dosing and duration of pulses are important process variables which, together with diffusion and reaction kinetics determine the deposit structure. Quantitative understanding of the interplay of these variables and phenomena can enable the rational design of ALD within mesoporous substrates. Here, we extend our earlier modeling effort considering the coexistence of ALD both inside the pores and on the external surface of the substrate. Finite-volume based models were developed and validated to simulate the two distinct modes of deposition cycle by cycle. The total mass uptake of the substrate with ALD cycles can be predicted using the combined surface deposition and pore reaction–diffusion models as affirmed by in situ quartz crystal microbalance experimental data. The ALD reactor model combined with the deposition model can accurately capture the number of ALD cycles needed to block the pores of the substrate. Based on the model, we designed a modified ALD process and examined the performance of the corresponding LIPS membranes. Furthermore, the present modeling work provides a new understanding of the deposit formation via ALD within mesoporous substrates for a variety of membrane applications.

atomic layer deposition↗