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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A numerical homogenization method for heterogeneous, anisotropic elastic media based on multiscale theory

The development of reliable methods for upscaling fine scale models of elastic media has long been an important topic for rock physics and applied seismology. Several effective medium theories have been developed to provide elastic parameters for materials such as finely layered media or randomly oriented or aligned fractures. In such cases, the analytic solutions for upscaled properties can be used for accurate prediction of wave propagation. However, such theories cannot be applied directly to homogenize elastic media with more complex, arbitrary spatial heterogeneity. We therefore propose a numerical homogenization algorithm based on multiscale finite element methods for simulating elastic wave propagation in heterogeneous, anisotropic elastic media. Specifically, our method used multiscale basis functions obtained from a local linear elasticity problem with appropriately defined boundary conditions. Homogenized, effective medium parameters were then computed using these basis functions, and the approach applied a numerical discretization that is similar to the rotated staggered-grid finite difference scheme. Comparisons of the results from our method and from conventional, analytical approaches for finely layered media showed that the homogenization reliably estimated elastic parameters for this simple geometry. Additional tests examined anisotropic models with arbitrary spatial heterogeneity where the average size of the heterogeneities ranged from several centimeters to several meters, and the ratio between the dominant wavelength and the average size of the arbitrary heterogeneities ranged from 10 to 100. Comparisons to finite-difference simulations proved that the numerical homogenization was equally accurate for these complex cases.

58 GEOSCIENCES↗
DOE OSTI2017

SuPer-Homogenization (SPH) Corrected Cross Section Generation for High Temperature Reactor

The deterministic full core simulators require homogenized group constants covering the operating and transient conditions over the entire lifetime. Traditionally, the homogenized group constants are generated using lattice physics code over an assembly or block in the case of prismatic high temperature reactors (HTR). For the case of strong absorbers that causes strong local depressions on the flux profile require special techniques during homogenization over a large volume. Fuel blocks with burnable poisons or control rod blocks are example of such cases. Over past several decades, there have been a tremendous number of studies performed for improving the accuracy of full-core calculations through the homogenization procedure. However, those studies were mostly performed for light water reactor (LWR) analyses, thus, may not be directly applicable to advanced thermal reactors such as HTRs. This report presents the application of SuPer-Homogenization correction method to a hypothetical HTR core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Reproducibility, Replicability, and Research Quality in Homogeneous Catalysis

Researchers from all sectors of homogeneous catalysis convened in response to concerns regarding reproducibility in science to analyze the issue and provide recommendations. In addition to an in- person workshop, the group engaged the broader homogeneous catalysis community through a webinar series and virtually during the workshop. Results of the project affirm that homogeneous catalysis is not in a reproducibility crisis, as evidenced by the field’s current and past contributions to society that have led to economic growth and advances in a range of industries from agriculture to consumer goods to human health. However, it is not uncommon for researchers to encounter obstacles related to reproducibility. Ensuring reproducibility remains the responsibility of the community, both in current work and in training future researchers. This report is intended to engage key stakeholders, including disciplinary societies, publishers, employers, research leaders, and researchers, in practices that maximize reproducible homogeneous catalysis and ensure continued innovation and translatable discoveries. Recommendations made herein are also framed to be applicable beyond homogeneous catalysis, empowering the broader chemical if not scientific community.

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

A stochastic analysis of steady and transient heat conduction in random media using a homogenization approach

We present a new stochastic analysis for steady and transient one-dimensional heat conduction problem based on the homogenization approach. Thermal conductivity is assumed to be a random field K consisting of random variables of a total number N. Both steady and transient solutions T are expressed in terms of the homogenized solution (symbol) and its spatial derivatives (equation), where homogenized solution (symbol) is obtained by solving the homogenized equation with effective thermal conductivity. Both mean and variance of stochastic solutions can be obtained analytically for K field consisting of independent identically distributed (i.i.d) random variables. The mean and variance of T are shown to be dependent only on the mean and variance of these i.i.d variables, not the particular form of probability distribution function of i.i.d variables. Variance of temperature field T can be separated into two contributions: the ensemble contribution (through the homogenized temperature (symbol)); and the configurational contribution (through the random variable Ln(x)Ln(x)). The configurational contribution is shown to be proportional to the local gradient of (symbol). Large uncertainty of T field was found at locations with large gradient of (symbol) due to the significant configurational contributions at these locations. Numerical simulations were implemented based on a direct Monte Carlo method and good agreement is obtained between numerical Monte Carlo results and the proposed stochastic analysis.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Homogenizing Advanced Alloys: Thermodynamic and Kinetic Simulations Followed by Experimental Results

Segregation of solute elements occurs in nearly all metal alloys during solidification. The resultant elemental partitioning can severely degrade as-cast material properties and lead to difficulties during post-processing (e.g., hot shorts and incipient melting). Many cast articles are subjected to a homogenization heat treatment in order to minimize segregation and improve their performance. Traditionally, homogenization heat treatments are based upon past practice or time-consuming trial and error experiments. Through the use of thermodynamic and kinetic modeling software, NETL has designed a systematic method to optimize homogenization heat treatments. Use of the method allows engineers and researchers to homogenize casting chemistries to levels appropriate for a given application. The method also allows for the adjustment of heat treatment schedules to fit limitations on in-house equipment (capability, reliability, etc.) while maintaining clear numeric targets for segregation reduction. In this approach, the Scheil module within Thermo-Calc is used to predict the as-cast segregation present within an alloy, and then diffusion controlled transformations is used to model homogenization kinetics as a function of time and temperature. Examples of computationally designed heat treatments and verification of their effects on segregation and properties of real castings are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Synthesis of homogeneous Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} compound using a mirror furnace method

Graphical abstract: X-ray diffraction pattern indexing of Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} powder sample obtained by mirror furnace method after thermal treatment. Highlights: Black-Right-Pointing-Pointer A homogenous compound Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} has been synthesized for the first time by a mirror furnace method. Black-Right-Pointing-Pointer Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} powder sample is perfectly homogenous, confirmed by X-ray diffraction, Raman spectroscopy and EDS technique. Black-Right-Pointing-Pointer The thermal treatment of Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} powder sample can increase their average grain sizes. -- Abstract: A new synthesis method using melting zone technique via the double mirror furnace around 1600 Degree-Sign C is used to obtain homogenous brownmillerite compounds Ca{sub 1-x}Sr{sub x}FeO{sub 2.5+{delta}} in the range 0.3 {<=} x {<=} 0.7. These compounds play important role in understanding the mystery of the oxygen diffusion in the perovskite-related oxides. We have successfully solved the miscibility gap problem by synthesizing a good quality of homogenous powder samples of Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} compound. Our result was confirmed by X-rays diffraction, Raman spectroscopy and energy dispersive spectroscopy analysis. Thermal treatment was also applied until 800 Degree-Sign C under vacuum to confirm again the homogeneity of powder samples, improve its quality and show that no decomposition or return to form Ca- and Sr-enriched microdomains takes place as a result of phase separation.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Synthesis of monodisperse spherical nanometer ZrO{sub 2} (Y{sub 2}O{sub 3}) powders via the coupling route of w/o emulsion with urea homogenous precipitation

Graphical abstract: In this paper, the weight loss and reaction evolution of ZrO{sub 2} precursor powders are determined by TG-DTA, and 600 Degree-Sign C is the most reasonable calcination temperature of precursor according to the TG-DTA. At the same time, we study the effect of reaction conditions upon the particle sizes, such as concentration of zirconium nitrate solution, reaction temperature and urea content. TEM micrographs of zirconia powders indicated that ZrO{sub 2} nano-powders prepared via the coupling route of w/o emulsion with homogenous precipitation possess spherical shape and excellent dispersing. Highlights: Black-Right-Pointing-Pointer The monodisperse spherical nanometer ZrO{sub 2} (Y{sub 2}O{sub 3}) powders have been prepared via the coupling route of w/o emulsion with urea homogenous precipitation. Black-Right-Pointing-Pointer The principle of the coupling route of emulsion with homogenous precipitation has been studied. Black-Right-Pointing-Pointer The concentration of zirconium nitrate, reaction temperature of water bath and the quantity of urea effect regularly on the average particle size of products. -- Abstract: Using xylol as the oil phase, span-80 as the surfactant, and an aqueous solution containing zirconium (3 mol% Y{sub 2}O{sub 3}) and urea as the water phase, tetragonal phase ZrO{sub 2} nano-powders have been prepared via the coupling route of w/o emulsion with urea homogenous precipitation. The effects of the zirconium concentration, the reaction temperature and the urea content on the average size of the products have been examined. The as-prepared ZrO{sub 2} powders and the precursor powders were characterized by TGA-DTA, XRD, TEM and BET. Experimental results indicate that ZrO{sub 2} powders prepared via the coupling route of w/o emulsion with urea homogenous precipitation possess some excellent characteristics, such as well-rounded spherical shape and excellent dispersing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Properties of a finite fully spin-polarized free homogeneous one-dimensional electron gas

The homogeneous electron gas model has been quite successful to predict the bulk properties of systems of electrons at various densities. In many occasions, a simplified free homogeneous electron gas model represents a powerful first approximation to a real system. Despite our considerable knowledge on the bulk properties of a homogeneous electron gas, advances in nanoscience and nanotechnology call for a greater effort to understand the opposite limit of small finite systems of electrons with size-dependent properties. In this work, we provide a detailed description of the properties of a finite fully spin-polarized (spinless) free homogeneous one-dimensional electron gas, the simplest of the free homogeneous electron gases. We derive exact analytical results for various quantities such as the one-particle density function, two-particle density function, one-particle density matrix, pair correlation function and energy of finite systems with an arbitrary number of electrons. The results obtained provide a detailed view on how various quantities corresponding to a finite system approach their bulk (thermodynamic limit) value.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Revisiting Multi-Material Composite Structures with Homogenized Composite Properties

Composite structures inherently develop residual stresses during their curing process. Driven predominately by mismatched thermal strains between differing materials or ply orientations, but also affected by curing process phenomena like polymer shrinkage, these residual stresses can lead to failure within composite structures. There are several methods varying in complexity that can be used to model the development of residual stresses, all of which are capable of capturing sufficient detail to understand the residual stress state at the ply level. However, explicitly modeling all plies of a layup in a composite structure can be prohibitively expensive based on the number of plies, structure size, and required element size. The computational cost can be reduced through the homogenization of the composite layup without losing much fidelity of the overall response of the structure. The homogenization process reduces the many plies of a laminate to a single lamina that reduces complexity and increases the mesh size where a single element can span multiple plies. This report focuses on verification and validation efforts for a homogenization process using a suite of finite element simulations rather than an analytic solution derived from classical laminate theory. Initial verification using representative element volumes indicated there was minimal error in the homogenization process; however, this compounded to a small, but acceptable error in strip and split ring experimental composite structures. The error does under predict the residual stress state in the strip and split ring and should be accounted for when simulating composite structures with homogenized properties.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Estimating SAR Doppler Shifts From Quasi-Homogeneous Targets

Linear-estimator subalgorithm optimized for local terrain. Algorithm processes some of information in synthetic-aperture-radar echoes from quasi-homogeneous targets, yielding optimal estimates of Doppler frequency shifts. Differs from one described in article, "Estimating SAR Doppler Shifts From Homogeneous Targets", NPO-17869, though offers similar advantages for measurements of wind shears and speeds of ocean currents. Derivation of algorithm involves some of same terminology and simplifying assumptions, however, target area considered quasi-homogeneous in sense it consists of patchwork of subareas, each of which is homogeneous target differing from its neighbors. This assumption more realistic than assumption of homogeneity.

Jin, Michael Y.↗
DOE OSTI2012

Comparison of homogenized and enhanced diffusion solutions of model PWR problems

Model problem comparisons in slab geometry are made between two forms of homogenized diffusion theory and enhanced diffusion theory. The pin-cell discontinuity factors for homogenized diffusion calculations are derived from homogenized variational nodal P1 response matrices and from standard finite differencing. Enhanced diffusion theory consists of applying quasi-reflected interface conditions to reduce variational nodal Pn response matrices to one degree of freedom per interface, without homogenization within the cell. As expected both homogenized diffusion methods preserve reaction rates exactly if the discontinuity factors are derived from the P 11 reference solutions. If no reference lattice solution is available, discontinuity factors may be approximated from single cells with reflected boundary conditions; the computational effort is then comparable to calculating the enhanced diffusion response matrices. In this situation enhanced diffusion theory gives the most accurate results and finite difference discontinuity factors the least accurate. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Asymptotic Expansion Homogenization for Multiscale Nuclear Fuel Analysis

Engineering scale nuclear fuel performance simulations can benefit by utilizing high-fidelity models running at a lower length scale. Lower length-scale models provide a detailed view of the material behavior that is used to determine the average material response at the macroscale. These lower length-scale calculations may provide insight into material behavior where experimental data is sparse or nonexistent. This multiscale approach is especially useful in the nuclear field, since irradiation experiments are difficult and expensive to conduct. The lower length-scale models complement the experiments by influencing the types of experiments required and by reducing the total number of experiments needed. This multiscale modeling approach is a central motivation in the development of the BISON-MARMOT fuel performance codes at Idaho National Laboratory. These codes seek to provide more accurate and predictive solutions for nuclear fuel behavior. One critical aspect of multiscale modeling is the ability to extract the relevant information from the lower length-scale sim- ulations. One approach, the asymptotic expansion homogenization (AEH) technique, has proven to be an effective method for determining homogenized material parameters. The AEH technique prescribes a system of equations to solve at the microscale that are used to compute homogenized material constants for use at the engineering scale. In this work, we employ AEH to explore the effect of evolving microstructural thermal conductivity and elastic constants on nuclear fuel performance. We show that the AEH approach fits cleanly into the BISON and MARMOT codes and provides a natural, multidimensional homogenization capability.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Computational Homogenization of Polycrystals

This paper reviews the current state of the art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modeling strategy are presented in detail starting with the parameters needed to describe polycrystalline microstructures and the digital representation of such microstructures in a suitable format to perform computational homogenization. The different crystal plasticity frameworks that can describe the physical mechanisms of deformation in single crystals (dislocation slip and twinning) at the microscopic level are presented next. This is followed by the description of computational homogenization methods based on mean-field approximations by means of the viscoplastic self-consistent approach, or on the full-field simulation of the mechanical response of a representative polycrystalline volume element by means of the finite element method or the fast Fourier transform-based method. Multiscale frameworks based on the combination of mean-field homogenization and the finite element method are presented next to model the plastic deformation of polycrystalline specimens of arbitrary geometry under complex mechanical loading. Examples of application to predict the strength, fatigue life, damage, and texture evolution under different conditions are presented to illustrate the capabilities of the different models. Lastly, current challenges and future research directions in this field are summarized.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A novel approach to make homogeneous protease-stable monovalent streptavidin

The interaction between the tetramer streptavidin and biotin is recognized as one of the strongest non-covalent associations. Owing to the tight and specific binding, the streptavidin-biotin system has been used widely for bimolecular labeling, purification, immobilization, and even for targeted delivery of therapeutics drugs. Here, we report a novel approach to make homogeneous monovalent tetramer streptavidin. The purified monovalent protein showed both thermal stability and protease stability. Unexpectedly, we found that two proteases, Proteinase K (PK) and Subtilisin (SU), can efficiently remove the His8-tag from the wild-type subunit without affecting the tetramer architecture of monovalent streptavidin, thus making it more homogeneous. In addition, crystallization was performed to assure the homogeneity of the monovalent protein prepared. Overall, monovalent streptavidin shows increased homogeneity and will likely be valuable for many future applications in a wide range of research areas.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

A numerical-homogenization based phase-field fracture modeling of linear elastic heterogeneous porous media

Most porous media, such as geomaterials and biomaterials are highly heterogeneous in nature, and they contain large variations of microscopic pore structures, such as pore sizes, pore distribution, and pore shapes. The oscillation of microscopic structures is a substantial challenge in theoretical characterization and is usually ignored in continuous modeling. However, mechanical behavior of porous media such as deformation and failure, are essentially impacted by the microscopic heterogeneity which needs to be considered in modeling a porous media. Here, this research proposes a numerical modeling framework with a capability to investigate the effect of microscopic heterogeneity on the macroscopic fracture behavior in porous media by using a numerical homogenization technique, combined with the phase-field fracture modeling method. This numerical modeling strategy computes a homogenized elasticity tensor based on microscopic heterogeneous pore structures heterogenous porous domain by solving boundary value problems at microscopic domain. The strain energy and subsequent propagation of macroscopic fractures will be updated using homogenized stiffness information. Using this numerical scheme, the microscopic pore structure’s impact on the fracture behavior through the homogenized elastic tensor will be taken into account. This multiscale technique is benchmarked against classical problems. Finally, the results highlight the importance of the underlying pore structure and reveal that both fracture strength and propagation path can be influenced by the microscopic heterogeneity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Corrosion-resistant polyurethane coatings from structure-homogenized biorefinery lignin through fractionation and oxypropylation

Using lignin for polyurethane (PU) synthesis is challenging because of its heterogeneous structure, i.e., broad molecule weight (MW) distribution and diverse hydroxyl (OH) functionality. This complexity influences the crosslinking reaction between lignin and isocyanate and affects the quality of PU products. Here, we propose a two-step strategy for lignin structure homogenization by lowering its MW and uniforming OH functionality (step 2). Step 1 involves a bioethanol fractionation process, yielding fractionated lignin with one order lower MW than the raw lignin while exhibiting better processability for the subsequent process. Step 2 is performed by an oxyalkylation process using fractionated lignin that converts phenolic and carboxylic OHs to aliphatic OHs. As a result, we obtained structure-homogenized lignin with good compatibility and crosslinking with hexamethylene diisocyanate for PU coating synthesis. Moreover, PU coatings prepared from structure-homogenized lignin display a defect-free microscopic structure and show better corrosion resistance than coatings fabricated from its raw lignin alternative. Overall, the structure homogenization process is a beneficial way of using lignin as biopolyol in PU synthesis toward the application-oriented design of corrosion-resistant lignin-based PU coatings.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Direct current dielectric barrier assistant discharge to get homogeneous plasma in capacitive coupled discharge

In this paper, we propose a method to get more homogeneous plasma in the geometrically asymmetric capacitive coupled plasma (CCP) discharge. The dielectric barrier discharge (DBD) is used for the auxiliary discharge system to improve the homogeneity of the geometrically asymmetric CCP discharge. The single Langmuir probe measurement shows that the DBD can increase the electron density in the low density volume, where the DBD electrodes are mounted, when the pressure is higher than 5 Pa. By this manner, we are able to improve the homogeneity of the plasma production and increase the overall density in the target volume. At last, the finite element simulation results show that the DC bias, applied to the DBD electrodes, can increase the homogeneity of the electron density in the CCP discharge. The simulation results show a good agreement with the experiment results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Experimental investigation of the relationship between thermal barrier coating structured porosity and homogeneous charge compression ignition engine combustion

Heat transfer has a monumental influence on homogeneous charge compression ignition combustion. When a thermal barrier coating is applied to the combustion chamber, the insulating effect magnifies the wall temperature swing, decreasing heat transfer during combustion. This enables improvements in both thermal and combustion efficiency without the detrimental impacts of intake charge heating. Increasing the temperature swing requires coatings with lower thermal conductivity and heat capacity. An enticing avenue for simultaneously decreasing both thermal conductivity and capacity is to increase the porosity fraction. A proprietary solution precursor plasma spray process enables discrete organization of the porosity structure, called inter-pass boundaries, which in turn produces a step-reduction in thermal conductivity for a given porosity level. In this investigation, yttria-stabilized zirconia is used to create four different thermal barrier coatings to study the potential of structured porosity as means of improving the “temperature swing” behavior in a homogeneous charge compression ignition engine. The baseline coating is “dense YSZ,” applied using a standard air-plasma spray process. Furthermore, significant reductions of the thermal conductivity are achieved by utilizing the solution precursor plasma spray process to create inter-pass boundaries with a moderate overall porosity. Performance, efficiency, and emissions are compared against both a baseline configuration with a metal piston and an air-plasma spray “dense YSZ” coating. Experiments are carried out in a single-cylinder gasoline homogeneous charge compression ignition engine with exhaust re-induction. Experiments indicate that incorporating structured porosity into thermal barrier coatings produces tangible gains in combustion and thermal efficiencies. However, there is an upper limit to porosity levels acceptable for homogeneous charge compression ignition engine application because an elevated porosity fraction leads to excessive surface roughness and undesirable fuel interactions. Comparison of the coatings showed the best results with coating thickness of up to 150 µm. Thicker coatings led to slower surface temperature response and attenuated swing temperature magnitude.

33 ADVANCED PROPULSION SYSTEMS↗