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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↗

DOE OSTI2026

Multiphysics simulation of TRISO fuel compacts and the effects of homogenization on silver release predictions

This work studies the impact of explicit and homogenized modeling approaches on the multiphysics simulation of TRistructural ISOtropic (TRISO) fuel compacts in prismatic High Temperature Gas Reactors (HTGRs) and the silver release predictions. TRISO fuel compacts exhibit complex double heterogeneity that significantly affects heat conduction, neutron transport, and fission products release. In this work, we use Cardinal, a multiphysics tool based on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, to couple neutron transport and heat conduction. OpenMC is used for neutron transport and the MOOSE heat transfer module is used for the heat conduction. Then, we use BISON for the silver release predictions. Two different modeling approaches—explicit modeling of individual TRISO particles and homogenized representation using effective thermal properties—are compared at high TRISO packing fractions (20% and 40%) across varying power densities. Results demonstrate that homogenization significantly under-predicts peak temperatures, for the case of high power/TRISO, there is a difference of 83.73 K in the maximum temperature. Additionally, homogenization underestimates the silver release predictions compared to explicit modeling. Specifically, the temperature and power density differences lead to significant differences in silver release predictions. This work demonstrates the importance of accurately modeling heterogeneity of the TRISO particles to reliably predict fission product release and assess reactor safety margins.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Analysis of multi-electron, multi-step homogeneous catalysis by rotating disc electrode voltammetry: theory, application, and obstacles

Rotating disc electrode (RDE) voltammetry has been widely adopted for the study of heterogenized molecular electrocatalysts for multi-step fuel-forming reactions but this tool has never been comprehensively applied to their homogeneous analogues. Here, the utility and limitations of RDE techniques for mechanistic and kinetic analysis of homogeneous molecular catalysts that mediate multi-electron, multi-substrate redox transformations are explored. Using the ECEC' reaction mechanism as a case study, two theoretical models are derived based on the Nernst diffusion layer model and the Hale transformation. Current–potential curves generated by these computational strategies are compared under a variety of limiting conditions to identify conditions under which the more minimalist Nernst Diffusion Layer approach can be applied. Based on this theoretical treatment, strategies for extracting kinetic information from the plateau current and the foot of the catalytic wave are derived. RDEV is applied to a cobaloxime hydrogen evolution reaction (HER) catalyst under non-aqueous conditions in order to experimentally validate this theoretical framework and explore the feasibility of RDE as a tool for studying homogeneous catalysts. Importantly, analysis of the foot-of-the-wave via this theoretical framework provides rate constants for elementary reaction steps that agree with those extracted from stationary voltammetric methods, supporting the application of RDE to study homogeneous fuel-forming catalysts. Lastly, obstacles encountered during the kinetic analysis of cobaloxime, along with the voltammetric signatures used to diagnose this reactivity, are discussed with the goal of guiding groups working to improve RDE set-ups and help researchers avoid misinterpretation of RDE data.

08 HYDROGEN↗

DOE OSTI2011

Beam Homogeneity Dependence on the Magnetic Filter Field at the IPP Test Facility MANITU

The homogeneity of the extracted current density from the large RF driven negative hydrogen ion sources of the ITER neutral beam system is a critical issue for the transmission of the negative ion beam through the accelerator and the beamline components. As a first test, the beam homogeneity at the IPP long pulse test facility MANITU is measured by means of the divergence and the stripping profiles obtained with a spatially resolved Doppler-shift spectroscopy system. Since MANITU is typically operating below the optimum perveance, an increase in the divergence corresponds to a lower local extracted negative ion current density if the extraction voltage is constant. The beam H{sub {alpha}} Doppler-shift spectroscopy is a rather simple tool, as no absolute calibration - both for the wavelength and the emission - is necessary. Even no relative calibration of the different used lines of sight is necessary for divergence and stripping profiles as these quantities can be obtained by the line broadening of the Doppler-shifted peak and the ratio of the integral of the stripping peak to the integral of the Doppler-shifted peak, respectively. The paper describes the H{sub {alpha}} MANITU Doppler-shift spectroscopy system which is now operating routinely and the evaluation methods of the divergence and the stripping profiles. Beam homogeneity measurements are presented for different extraction areas and magnetic filter field configurations both for Hydrogen and Deuterium operation; the results are compared with homogeneity measurements of the source plasma. The stripping loss measurements are compared with model calculations.

43 PARTICLE ACCELERATORS↗

DOE OSTI2015

Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt

The homogeneous nucleation of crystals of the ionic liquid [dmim{sup +}][Cl{sup −}] from its supercooled liquid phase in the bulk (P = 1 bar, T = 340 K, representing a supercooling of 58 K) was studied using molecular simulations. The string method in collective variables [Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] was used in combination with Markovian milestoning with Voronoi tessellations [Maragliano et al., J. Chem. Theory Comput. 5, 2589–2594 (2009)] and order parameters for molecular crystals [E. E. Santiso and B. L. Trout, J. Chem. Phys. 134, 064109 (2011)] to sketch a minimum free energy path connecting the supercooled liquid and the monoclinic crystal phases, and to determine the free energy and the rates involved in the homogeneous nucleation process. The physical significance of the configurations found along this minimum free energy path is discussed with the help of calculations based on classical nucleation theory and with additional simulation results obtained for a larger system. Our results indicate that, at a supercooling of 58 K, the liquid has to overcome a free energy barrier of the order of 60 kcal/mol and to form a critical nucleus with an average size of about 3.6 nm, before it reaches the thermodynamically stable crystal phase. A simulated homogeneous nucleation rate of 5.0 × 10{sup 10} cm{sup −3} s{sup −1} was obtained for our system, which is in reasonable agreement with experimental and simulation rates for homogeneous nucleation of ice at similar degrees of supercooling. This study represents our first step in a series of studies aimed at understanding the nucleation and growth of crystals of organic salts near surfaces and inside nanopores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Invariant distributions on compact homogeneous spaces

In this paper, we study distributions on compact homogeneous spaces, including invariant distributions and also distributions admitting a sub-Riemannian structure. We first consider distributions of dimension 1 and 2 on compact homogeneous spaces. After this, we study the cases of compact homogeneous spaces of dimension 2, 3, and 4 in detail. Invariant distributions on simply connected compact homogeneous spaces are also treated. Bibliography: 18 titles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Homogenized halides and alkali cation segregation in alloyed organic-inorganic perovskites

The role of the alkali metal cations in halide perovskite solar cells is not well understood. Using synchrotron-based nano–x-ray fluorescence and complementary measurements, we found that the halide distribution becomes homogenized upon addition of cesium iodide, either alone or with rubidium iodide, for substoichiometric, stoichiometric, and overstoichiometric preparations, where the lead halide is varied with respect to organic halide precursors. Halide homogenization coincides with long-lived charge carrier decays, spatially homogeneous carrier dynamics (as visualized by ultrafast microscopy), and improved photovoltaic device performance. We found that rubidium and potassium phase-segregate in highly concentrated clusters. Alkali metals are beneficial at low concentrations, where they homogenize the halide distribution, but at higher concentrations, they form recombination-active second-phase clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Can the angular scale of cosmic homogeneity be used as a cosmological test?

Abstract In standard cosmology, the cosmic homogeneity scale is the transition scale above which the patterns arising from non-uniformities – such as groups and clusters of galaxies, voids, and filaments – become indistinguishable from a random distribution of sources. Recently, different groups have investigated the feasibility of using such a scale as a cosmological test and arrived at different conclusions. In this paper, we complement and extend these studies by exploring the evolution of the spatial ( $$R_{\textrm{H}}$$ R H ) and angular ( $$\theta _{\textrm{H}}$$ θ H ) homogeneity scales with redshift, assuming a spatially flat, $$\varLambda $$ Λ -Cold Dark Matter universe and linear cosmological perturbation theory. We confirm previous results concerning the non-monotonicity of $$R_{\textrm{H}}$$ R H with the matter density parameter $$\varOmega _{\textrm{m0}}$$ Ω m0 but also show that it exhibits a monotonical behavior with the Hubble constant $$H_{0}$$ H 0 within a large redshift interval. More importantly, we find that, for $$z \gtrsim 0.6$$ z ≳ 0.6 , $$\theta _{\textrm{H}}$$ θ H presents a monotonical behavior with $$\varOmega _{\textrm{m0}}$$ Ω m0 , as well as for $$H_0$$ H 0 the entire redshift interval analyzed. We find also that the angular homogeneity scale is sensitive to $$H_{0}$$ H 0 , especially at higher redshifts. Using the currently available $$\theta _{\textrm{H}}$$ θ H measurements, we illustrate the constraints on the $$\varOmega _{\textrm{m0}}$$ Ω m0 – $$H_{0}$$ H 0 plane through a MCMC analysis and show the feasibility of using the angular homogeneity scale as a new, model-independent way to constrain cosmological parameters.

Physics↗

DOE OSTI2018

Theoretical Analysis of Liquid–Ice Interaction in the Unsaturated Environment with Application to the Problem of Homogeneous Mixing

Abstract The process of ice–liquid water interaction in the unsaturated environment is explored both analytically and with the help of a numerical simulation. Ice–liquid water interaction via the condensation–evaporation mechanism is considered in relation to the problem of homogeneous mixing in an unmovable air volume. The process is separated into three stages: the homogenization stage, during which the rapid alignment of thermodynamic and microphysical parameters in the mixing volume takes place; the glaciation stage, during which the liquid droplets evaporate; and the ice stage, which leads to attaining a thermodynamic equilibrium. Depending on the initial temperature, humidity, and mixing ratios of liquid water and of ice water, the third stage may result in two outcomes: existence of ice particles under zero supersaturation with respect to ice or a complete disappearance of ice particles. Three characteristic times are associated with the microphysical stages: the phase relaxation time associated with droplets, the glaciation time determined by the Wegener–Bergeron–Findeisen process, and the phase relaxation time associated with ice. Since the duration of the second and third microphysical stages may be of the same order as the homogenization time or even longer, the homogeneous mixing scenario is more probable in mixed-phase clouds than in liquid clouds. It is shown that mixing of a mixed-phase cloud with a dry environment accelerates cloud glaciation, leading to a decrease in the glaciation time by more than 2 times. The conditions of fast ice particles’ disappearance due to sublimation are analyzed as well.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2011

Development of K-Basin High-Strength Homogeneous Sludge Simulants and Correlations Between Unconfined Compressive Strength and Shear Strength

K-Basin sludge will be stored in the Sludge Transport and Storage Containers (STSCs) at an interim storage location on Central Plateau before being treated and packaged for disposal. During the storage period, sludge in the STSCs may consolidate/agglomerate, potentially resulting in high-shear-strength material. The Sludge Treatment Project (STP) plans to use water jets to retrieve K-Basin sludge after the interim storage. STP has identified shear strength to be a key parameter that should be bounded to verify the operability and performance of sludge retrieval systems. Determining the range of sludge shear strength is important to gain high confidence that a water-jet retrieval system can mobilize stored K-Basin sludge from the STSCs. The shear strength measurements will provide a basis for bounding sludge properties for mobilization and erosion. Thus, it is also important to develop potential simulants to investigate these phenomena. Long-term sludge storage tests conducted by Pacific Northwest National Laboratory (PNNL) show that high-uranium-content K-Basin sludge can self-cement and form a strong sludge with a bulk shear strength of up to 65 kPa. Some of this sludge has 'paste' and 'chunks' with shear strengths of approximately 3-5 kPa and 380-770 kPa, respectively. High-uranium-content sludge samples subjected to hydrothermal testing (e.g., 185 C, 10 hours) have been observed to form agglomerates with a shear strength up to 170 kPa. These high values were estimated by measured unconfined compressive strength (UCS) obtained with a pocket penetrometer. Due to its ease of use, it is anticipated that a pocket penetrometer will be used to acquire additional shear strength data from archived K-Basin sludge samples stored at the PNNL Radiochemical Processing Laboratory (RPL) hot cells. It is uncertain whether the pocket penetrometer provides accurate shear strength measurements of the material. To assess the bounding material strength and potential for erosion, it is important to compare the measured shear strength to penetrometer measurements and to develop a correlation (or correlations) between UCS measured by a pocket penetrometer and direct shear strength measurements for various homogeneous and heterogeneous simulants. This study developed 11 homogeneous simulants, whose shear strengths vary from 4 to 170 kPa. With these simulants, we developed correlations between UCS measured by a Geotest E-280 pocket penetrometer and shear strength values measured by a Geonor H-60 hand-held vane tester and a more sophisticated bench-top unit, the Haake M5 rheometer. This was achieved with side-by-side measurements of the shear strength and UCS of the homogeneous simulants. The homogeneous simulants developed under this study consist of kaolin clay, plaster of Paris, and amorphous alumina CP-5 with water. The simulants also include modeling clay. The shear strength of most of these simulants is sensitive to various factors, including the simulant size, the intensity of mixing, and the curing time, even with given concentrations of simulant components. Table S.1 summarizes these 11 simulants and their shear strengths.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Effect of Microstructure Constraints on the Homogenized Elastic Constants of Elastomeric Sylgard/GMB Syntactic Foam.

Previous numerical studies of Sylgard filled with glass microballoons (GMB) have relied on various microstructure idealizations to achieve a large range of volume fractions with high mesh quality. This study investigates how different microstructure idealizations and constraints affect the apparent homogenized elastic constants in the virgin state of the material, in which all GMBs are intact and perfectly bonded to the Sylgard matrix, and in the fully damaged state of the material in which all GMBs are destroyed. In the latter state, the material behaves as an elastomeric foam. Four microstructure idealizations are considered relating to how GMBs are packed into a representative volume element (RVE): (1) no boundary penetration nor GMB-GMB overlap, (2) GMB-GMB overlap, (3) boundary penetration, and (4) boundary penetration and GMB-GMB overlap. First order computational homogenization with kinematically uniform displacement boundary conditions (KUBCs) was employed to determine the homogenized (apparent) bulk and shear moduli for the four microstructure idealizations in the intact and fully broken GMB material states. It was found that boundary penetration has a significant effect on the shear modulus for microstructures with intact GMBs, but that neither boundary penetration nor GMB overlap have a significant effect on homogenized properties for microstructures with fully broken GMBs. The primary conclusion of the study is that future investigations into Sylgard/GMB micromechanics should either force GMBs to stay within the RVE fully and/or use periodic BCs (PBCs) to eliminate the boundary penetration issues. The implementation of PBCs requires the improvement of existing tools in Sandia’s Sierra/SM code.

36 MATERIALS SCIENCE↗