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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
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↗
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↗
DOE OSTI2020

Enhancing the efficiency benefit of thermal barrier coatings for homogeneous charge compression ignition engines through application of a low-k oxide

Prior experiments reported by the authors have proven the hypothesis that achieving a dynamic temperature swing on the combustion chamber surface will lead to improved thermal and combustion efficiencies of the homogeneous charge compression ignition engine. A thin layer of yttria-stabilized zirconia, roughly 150 μm, was plasma sprayed on the piston top. It led to markedly advanced ignition and heat release in the gasoline homogeneous charge compression ignition engine, accompanied with reduced unburnt hydrocarbon and carbon monoxide emissions, improved combustion efficiency, and a higher thermal efficiency. A related computational study highlighted the critical role of coating thermal conductivity in achieving a desired dynamic response; hence, the second phase of experimental investigations focused on introducing structured porosity in the yttria-stabilized zirconia coating, as a means of reducing effective conductivity. Indeed, additional incremental improvements were observed, as well as limitations related to adverse effects of the surface roughness and the fuel interactions with the surface roughness and open pores. Erosion can also be a problem in a direct injection engine. Therefore, the third round of investigations focused on a material with a natively low conductivity (low-k), sprayed on the top of an Al piston in a relatively dense form, and in a way that yields a smooth surface. The objective was to capitalize on the low conductivity, while avoiding the pitfalls accompanying high-porosity formulations. The heat-storage capacity was limited by keeping the thickness relatively low. The results verify the paramount importance of thermal conductivity in the context of high “temperature swing” behavior and indicate a potential to improve the homogeneous charge compression ignition engine’s combustion efficiency roughly 1.5%, with the overall indicated efficiency improvement on the order of 5%, on a relative basis. In addition, the low-k oxide thermal barrier applied to the piston extended significantly the low-load homogeneous charge compression ignition operability limit.

42 ENGINEERING↗
DOE OSTI2020

Computationally efficient evaluation of optimum homogeneous charge compression ignition operating range with accelerated multizone engine cycle simulation

The very intensive calculations necessary to define a performance map requiring evaluation of over a hundred individual operating points can be efficiently conducted with accelerated multizone for engine cycle simulation, leading to a definition of regions of acceptable and optimum homogeneous charge compression ignition operation. Accelerated multizone for engine cycle simulation has the virtue of enabling accurate evaluation of many operating conditions based on thermal stratification data from a single fluid mechanics run at motored conditions. This is possible because thermal stratification is more sensitive to engine geometry than to operating conditions. In this article, accuracy of accelerated multizone for engine cycle simulation is demonstrated by comparison with experimental data for iso-octane homogeneous charge compression ignition operation over a broad range of lean equivalence ratios (0.14–0.28). The validated accelerated multizone for engine cycle simulation model is then applied to generating a performance map for an engine controlled by appropriately adjusting equivalence ratio and internal exhaust gas recirculation. Regions of acceptable and optimum combustion are identified. It is finally demonstrated that while indicated mean effective pressure remains low for optimum homogeneous charge compression ignition operation (1–4 bar), this is sufficient for a large fraction of typical driving in light-duty vehicles. Much driving including idle can therefore be done in homogeneous charge compression ignition mode at high efficiency and low (essentially zero) NOx and particulate matter emissions.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2014

Comparison of Homogeneous and Heterogeneous CFD Fuel Models for Phase I of the IAEA CRP on HTR Uncertainties Benchmark

Computational Fluid Dynamics (CFD) evaluation of homogeneous and heterogeneous fuel models was performed as part of the Phase I calculations of the International Atomic Energy Agency (IAEA) Coordinate Research Program (CRP) on High Temperature Reactor (HTR) Uncertainties in Modeling (UAM). This study was focused on the nominal localized stand-alone fuel thermal response, as defined in Ex. I-3 and I-4 of the HTR UAM. The aim of the stand-alone thermal unit-cell simulation is to isolate the effect of material and boundary input uncertainties on a very simplified problem, before propagation of these uncertainties are performed in subsequent coupled neutronics/thermal fluids phases on the benchmark. In many of the previous studies for high temperature gas cooled reactors, the volume-averaged homogeneous mixture model of a single fuel compact has been applied. In the homogeneous model, the Tristructural Isotropic (TRISO) fuel particles in the fuel compact were not modeled directly and an effective thermal conductivity was employed for the thermo-physical properties of the fuel compact. On the contrary, in the heterogeneous model, the uranium carbide (UCO), inner and outer pyrolytic carbon (IPyC/OPyC) and silicon carbide (SiC) layers of the TRISO fuel particles are explicitly modeled. The fuel compact is modeled as a heterogeneous mixture of TRISO fuel kernels embedded in H-451 matrix graphite. In this study, a steady-state and transient CFD simulations were performed with both homogeneous and heterogeneous models to compare the thermal characteristics. The nominal values of the input parameters are used for this CFD analysis. In a future study, the effects of input uncertainties in the material properties and boundary parameters will be investigated and reported.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

The homogeneous mixing of MgO and H 2 O at extreme conditions

Investigating water worlds presents a unique opportunity to understand the fundamental processes of planetary formation and evolution. One key aspect is characterizing the interactions between water and rock under the pressures and temperatures present within these worlds. Investigating the conditions for the homogeneous mixing of these materials is imperative to characterizing bulk properties and evolution of water-rich exoplanets. Here, in this study, we use density functional molecular dynamics simulations to study MgO-H 2 O mixtures at high pressure–temperature conditions where H 2 O occurs in solid, superionic, or liquid form. MgO, the representative rocky material, can be either solid or liquid. We start from 500 K at 120 GPa, increasing the temperature step by step up to 8000 K. By inspection, we determine the temperature at which MgO-HO homogeneously mix in our simulations. At 6000 K and 174 GPa is when we find the system to homogeneously mix. This heat-until-it-mixes approach provides us with an upper bound on the temperature for the mixing of MgO and H 2 O. We find that homogeneous mixing occurs at sufficiently low temperatures to be relevant for the collisional growth of a water-rich planet.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Synthesis of Mn{sub 2}O{sub 3} homogeneous core/hollow-shell structures with excellent adsorption performance

Large-scale Mn{sub 2}O{sub 3} homogeneous core/hollow-shell structures with cube-shaped and dumbbell-shaped morphologies have been synthesized trough a facile and low-cost method. The microscopy analyses indicate that the core-shell microcubes have an average edge length of 2.5 {mu}m with a shell thickness of about 150 nm, and the core-shell microdumbbells were formed with a length of about 3 {mu}m and shell thickness of about 160 nm. The possible formation mechanism was discussed on the basis of transmission electron microscopy observations. The novel homogeneous core/hollow-shell structures were found to exhibit excellent performance in wastewater treatment. - Graphical abstract: A simple method is described for fabrication of Mn{sub 2}O{sub 3} homogeneous core/hollow-shell structures and the as-prepared materials showed a good ability to remove an organic pollutant in waste water. Highlights: Black-Right-Pointing-Pointer The Mn{sub 2}O{sub 3} homogeneous core/hollow-shell structures were successfully prepared. Black-Right-Pointing-Pointer A simple and high yield method was employed to fabricate such novel structure. Black-Right-Pointing-Pointer The products showed a good ability to remove an organic pollutant in waste water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Bamboo-like 3C-SiC nanowires with periodical fluctuating diameter: Homogeneous synthesis, synergistic growth mechanism, and their luminescence properties

Herein, bamboo-like 3C-SiC nanowires have been successfully fabricated on homogeneous 6H-SiC substrate by a simple chemical vapor reaction (CVR) approach. The obtained 3C-SiC nanostructure with periodical fluctuating diameter, is composed of two alternating structure units, the typical normal-sized stem segment with perfect crystallinity and obvious projecting nodes segment having high-density stacking faults. The formation of the interesting morphology is significantly subjected to the peculiar growth condition provided by the homogeneous substrate as well as the varying growth elastic energy. Furthermore, the photoluminescence (PL) performance measured on the bamboo-like SiC nanowire shows an intensive emission peaks centered at 451 nm and 467 nm, which has been expected to make a positive progress toward the optical application of the SiC-based one-dimensional (1D) nanostructures, such as light emission diode (LED). - Graphical abstract: Based on the synergistic growth mechanism from homogeneous substrate and elastic energy, bamboo-like 3C-SiC nanowires with periodically fluctuating diameter have been synthesized on 6H-SiC. The blue-violet light emission properties of the bamboo-like nanowires have also been investigated for exploring their peculiar optical application. - Highlights: • Bamboo-like 3C-SiC nanowires with periodically fluctuating diameter have been synthesized on 6H-SiC. • A synergistic growth mechanism from homogeneous substrate and elastic energy has been proposed firstly. • The blue-violet light emission properties of the products displayed peculiar optical application.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Effects of high magnetic field on the evolutions of constituent phases in 7085 aluminum alloy during homogenization

The evolutions of coarse constituent phases in homogenized 7085 aluminum alloy at different conditions with or without the application of 12 T high magnetic field were examined by using differential scanning calorimetry, scanning electronic microscope, energy dispersive spectroscopy and X-ray diffraction. It is found that the main constituent phases including quaternary phase T(AlZnMgCu), Al{sub 7}Cu{sub 2}Fe, and AlTiCuFeSi are present in as-cast 7085 alloy. During homogenization, {alpha} + T eutectics become discontinuous and spheroidized, and Al{sub 2}CuMg phase nucleates and grows along {alpha} + T eutectics. High magnetic field significantly accelerates the melting of quaternary phase T and Al{sub 2}CuMg phase. When the alloy homogenized at 460 Degree-Sign C/10 h + 480 Degree-Sign C/8 h with 12 T magnetic field, the least amount of constituent phases is obtained. - Highlights: Black-Right-Pointing-Pointer Most of published reports of magnetic field are focused on ferrous alloys. Black-Right-Pointing-Pointer Effect of magnetic field on microstructure of 7085 during homogenization is studied. Black-Right-Pointing-Pointer Magnetic field accelerates the melting of AlZnMgCu and S phase.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrophoretic deposition for improved trace element homogeneity in silica reference materials

Spatially-resolved analysis requires homogeneous reference materials (RMs) to make reliable quantitative measurements. Here we previously developed an electrophoretic deposition (EPD) method for fabrication of glassy microanalytical RMs with superior platinum-group element homogeneity **[1], and now include further dopants. For 39 trace elements, we analyzed dopant homogeneity in sintered silica (SiO 2 ) samples consolidated either mechanically by die-pressing (DP) or by EPD. A set of EPD and DP samples was made from each of two nanoparticle feedstocks produced by variations of the Stöber process **[2]. Spatially-resolved dopant distribution was characterized in all samples by laser-ablation inductively-coupled plasma mass spectrometry (LA-ICP-MS). In both sample sets, homogeneity of most trace elements was substantially improved by EPD relative to their DP counterpart.

36 MATERIALS SCIENCE↗