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DOE OSTI2013

Development of a Rubber-Based Product Using a Mixture Experiment: A Challenging Case Study

Many products used in daily life are made by blending two or more components. The properties of such products typically depend on the relative proportions of the components. Experimental design, modeling, and data analysis methods for mixture experiments provide for efficiently determining the component proportions that will yield a product with desired properties. This article presents a case study of the work performed to develop a new rubber formulation for an o-ring (a circular gasket) with requirements specified on 10 product properties. Each step of the study is discussed, including: 1) identifying the objective of the study and requirements for properties of the o-ring, 2) selecting the components to vary and specifying the component constraints, 3) constructing a mixture experiment design, 4) measuring the responses and assessing the data, 5) developing property-composition models, 6) selecting the new product formulation, and 7) confirming the selected formulation in manufacturing. The case study includes some challenging and new aspects, which are discussed in the article.

Full-cubic mixture model↗

NASA NTRS1978

A composition and thickness model for lunar impact crater and basin deposits

A model was developed for determining the composition and thicknesses of continuous deposits of large lunar impact craters and basins. Results of a photogeologic study and topographic analysis of continuous deposits of the lunar crater Delisle, which support the model, show that numerous secondary craters and crater chains with concentric dunes on their uprange rims occur well within the mapped deposits. At any given radius from Delisle, the secondary craters are of equal freshness and not vastly different in size, but with increasing radius they become better defined. The upper surface of the continuous deposits reaches the level of the pre-existing mare surface well within the mapped boundary of the deposits.

Morrison, R. H.↗

DOE OSTI2016

Toward the Development of a Fundamentally Based Chemical Model for Cyclopentanone: High-Pressure-Limit Rate Constants for H Atom Abstraction and Fuel Radical Decomposition

Theoretical aspects of the development of a chemical kinetic model for the pyrolysis and combustion of a cyclic ketone, cyclopentanone, are considered. We present calculated thermodynamic and kinetic data for the first time for the principal species including 2- and 3-oxo-cyclopentyl radicals, which are in reasonable agreement with the literature. Furthermore, these radicals can be formed via H atom abstraction reactions by H and Ö atoms and OH, HO 2 , and CH 3 radicals, the rate constants of which have been calculated. Abstraction from the β-hydrogen atom is the dominant process when OH is involved, but the reverse holds true for HO 2 radicals. We also determined the subsequent β-scission of the radicals formed, and it is shown that recent tunable VUV photoionization mass spectrometry experiments can be interpreted in this light. The bulk of the calculations used the composite model chemistry G4, which was benchmarked in the simplest case with a coupled cluster treatment, CCSD(T), in the complete basis set limit.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2015

Multiscale Modeling of Ceramic Matrix Composites

Results of multiscale modeling simulations of the nonlinear response of SiC/SiC ceramic matrix composites are reported, wherein the microstructure of the ceramic matrix is captured. This micro scale architecture, which contains free Si material as well as the SiC ceramic, is responsible for residual stresses that play an important role in the subsequent thermo-mechanical behavior of the SiC/SiC composite. Using the novel Multiscale Generalized Method of Cells recursive micromechanics theory, the microstructure of the matrix, as well as the microstructure of the composite (fiber and matrix) can be captured.

ceramic matrix composites↗

DOE OSTI2023

Waste Glass Property Database and Data Qualification Plan

The U.S. Department of Energy vitrification facilities currently employ glass property-composition models to ensure processability of waste streams and acceptability of the final glass products. The efficiency (e.g., process flexibility, reduced down time, and reduced cost) of waste vitrification is directly tied to the size of the waste processing envelope. To increase the size of the processing envelope, a larger database was developed. The database will improve the prediction accuracy of glass properties, leading to higher waste loadings, higher waste throughput, broader process flexibility, and reduced mission life. Some of the data in this expanded database has insufficient quality assurance (QA) rigor for use in nuclear facility operation and glass qualification. A plan was developed to qualify high-value data under the appropriate QA rigor for use at the Hanford Waste Treatment and Immobilization Plant’s High-Level Waste (HLW) Facility. This qualification plan first compares the data coverage over the composition region of interest to Hanford HLW by property. Those studies that significantly improve the data coverage in the Hanford HLW glass composition region were prioritized for qualification activities. Qualification methods including QA equivalence, peer review, data corroboration, and confirmatory testing have been assigned to each high-priority study.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1986

On fracture of fibrous composites

The problem of an existing through-the-thickness center notch in a unidirectional fibrous composite is investigated using a homogeneous anisotropic elasticity analysis in conjunction with various crack growth criteria. Tensor polynomial, strain energy density, and normal stress ratio criteria are applied as crack growth direction criteria and compared to experimental observations. For the cases and criteria studied, only the normal stress ratio criterion exhibits an ability to correctly predict crack growth direction. The normal stress ratio criterion is subsequently applied to the same cases as a failure criterion. Comparison with experiment indicates that these predictions exhibit reasonable correlation with observed critical stresses. Finally, the macroscopic approach to the problem used in this study is compared to a microscopic shear lag analysis of experimental results in the literature. The comparison indicates that both approaches yield essentially identical predictions. The comparisons made with other criteria and approaches indicate that application of the normal stress ratio within a macroscopic level analysis has great potential as an approach to modeling composite crack growth.

Beuth, J. L., Jr.↗

DOE OSTI2016

Seismic parameters of hcp‐Fe alloyed with Ni and Si in the Earth's inner core

Abstract Iron alloyed with Ni and Si has been suggested to be a major component of the Earth's inner core. High‐pressure results on the combined alloying effects of Ni and Si on seismic parameters of iron are thus essential for establishing satisfactory geophysical and geochemical models of the region. Here we have investigated the compressional ( V P ) and shear ( Vs ) wave velocity‐density ( ρ ) relations, Poisson's ratio ( ν ), and seismic heterogeneity ratios ( dlnρ / dlnV P , dlnρ / dlnV S , and dlnV P / dlnV S ) of hcp‐Fe and hcp‐Fe 86.8 Ni 8.6 Si 4.6 alloy up to 206 GPa and 136 GPa, respectively, using multiple complementary techniques. Compared with the literature velocity values for hcp‐Fe and Fe‐Ni‐Si alloys, our results show that the combined addition of 9.0 wt % Ni and 2.3 wt % Si slightly increases the V P but significantly decreases the V S of hcp‐Fe at a given density relevant to the inner core. Such distinct alloying effects on velocities of hcp‐Fe produce a high ν of about 0.40 for the alloy at inner core densities, which is approximately 20% higher than that for hcp‐Fe. Analysis of the literature high P‐T results on V P and V S of Fe alloyed with light elements shows that high temperature can further enhance the ν of hcp‐Fe alloyed with Ni and Si. Most significantly, the derived seismic heterogeneity ratios of this hcp alloy present a better match with global seismic observations. Our results provide a multifactored geophysical constraint on the compositional model of the inner core which is consistent with silicon being a major light element alloyed with Fe and 5 wt % Ni.

Liu, Jin↗

DOE OSTI2018

Permittivity effects of particle agglomeration in ferroelectric ceramic-epoxy composites using finite element modeling

Here, the size dependence of the dielectric constants of barium titanate or other ferroelectric particles can be explored by embedding particles into an epoxy matrix whose dielectric constant can be measured directly. However, to extract the particle dielectric constant requires a model of the composite medium. We compare a finite element model for various volume fractions and particle arrangements to several effective medium approximations, which do not consider particle arrangement explicitly. For a fixed number of particles, the composite dielectric constant increases with the degree of agglomeration, and we relate this increase to the number of regions of enhanced electric field along the applied field between particles in an agglomerate. Additionally, even for dispersed particles, we find that the composite method of assessing the particle dielectric constant may not be effective if the particle dielectric constant is too high compared to the background medium dielectric constant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRSDate not supplied

Parallelized Quadrupole Simulations of Thermographic Responses of Composites

Thermography has been shown to be a viable technique for inspection of composites. Model inversion of the thermography data requires a fast method for performing the forward problem. Viable numerical methods for the thermal response forward problem are finite element, finite difference and the quadrupole method. Normally both the finite element and finite difference methods solve for the thermal response in the time domain which limits one’s ability to increase the speed of the simulation by parallelization. In contrast, the quadrupole method solves for the Laplace transform of the thermal response. One of the features of the Laplace transform methodology is the solution at any discrete time is independent of the solution at all other times. Therefore, it is easy to separate into a set of independent calculations with each of the times of interest being performed in parallel. Additionally, the numeric inversion of the Laplace transform typically involves numerically solving for the Laplace transform at multiple Laplace frequencies. Each of those solutions are also independent of solutions at other frequencies and can be calculated in parallel. By parallelization of this method, it is possible to perform the simulations of three-dimensional configurations in seconds. When the input stimulus for thermal response is a delta function heat flux (a reasonable approximation for flash heating), the thermal response is smooth. For this case, it is possible to accurately estimate the thermal response at any time within a given time interval from a set of simulations separated by exponentially increasing time steps. From these simulations, it is possible to accurately interpolate to find the response at intermediate times by a spline interpolation of the logarithm of time versus logarithm of temperature. The thermal response with exponential time stepping is shown to produce values for the thermal response which are within 1% of values within the time interval. The simulations are compared to finite element simulations of the same inspection configurations. The simulations are also compared to the thermographic measurements on composites where shape and depth of the delaminations are obtained from other inspection methods.

Thermography↗

NASA NTRSDate not supplied

Parallelized Quadrupole Simulations of Thermographic Responses of Composites

Thermography↗

NASA NTRS2019

Micromechanical Modeling of High-Strain Thin-Ply Composites

This paper presents a micromechanical analysis for the elastic and viscoelastic behavior of high-strain thin-ply composites. The modeling approach is based on unit cell homogenization. The geometry of the internal weave architecture and ply configuration is characterized via micrographic analysis and explicitly modeled in the unit cell. The composites are modeled as Kirchhoff plates and the homogenization analysis computes the effective relaxation ABD matrix represented by Prony series using the elastic and viscoelastic properties of the constituent fiber and matrix. The formulation of the micromechanical model and numerical implementation d. Composite laminates with 3-ply and 4-ply configurations are studied.

Hamillage, Milinda Yapa↗

DOE OSTI2016

Thermal equation of state of hcp-iron: Constraint on the density deficit of Earth's solid inner core: THERMAL EQUATION OF STATE OF HCP-IRON

We conducted high-pressure experiments on hexagonal close packed iron (hcp-Fe) in MgO, NaCl, and Ne pressure-transmitting media and found general agreement among the experimental data at 300 K that yield the best fitted values of the bulk modulus K 0 = 172.7(±1.4) GPa and its pressure derivative K 0 '= 4.79(±0.05) for hcp-Fe, using the third-order Birch-Murnaghan equation of state. Using the derived thermal pressures for hcp-Fe up to 100 GPa and 1800 K and previous shockwave Hugoniot data, we developed a thermal equation of state of hcp-Fe. The thermal equation of state of hcp-Fe is further used to calculate the densities of iron along adiabatic geotherms to define the density deficit of the inner core, which serves as the basis for developing quantitative composition models of the Earth's inner core. We determine the density deficit at the inner core boundary to be 3.6%, assuming an inner core boundary temperature of 6000 K.

58 GEOSCIENCES↗

DOE OSTI2017

Reactor fuel fraction information on the antineutrino anomaly

We analyzed the evolution data of the Daya Bay reactor neutrino experiment in terms of short-baseline active-sterile neutrino oscillations taking into account the theoretical uncertainties of the reactor antineutrino fluxes. We found that oscillations are disfavored at 2.6σ with respect to a suppression of the 235 U reactor antineutrino flux and at 2.5σ with respect to variations of the 235 U and 239 Pu fluxes. On the other hand, the analysis of the rates of the short-baseline reactor neutrino experiments favor active-sterile neutrino oscillations and disfavor the suppression of the 235 U flux at 3.1σ and variations of the 235 U and 239 Pu fluxes at 2.8σ. We also found that both the Daya Bay evolution data and the global rate data are well-fitted with composite hypotheses including variations of the 235 U or 239 Pu fluxes in addition to active-sterile neutrino oscillations. A combined analysis of the Daya Bay evolution data and the global rate data shows a slight preference for oscillations with respect to variations of the 235 U and 239 Pu fluxes. However, the best fits of the combined data are given by the composite models, with a preference for the model with an enhancement of the 239 Pu flux and relatively large oscillations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Learning from Higgs physics at future Higgs factories

Future Higgs factories can reach impressive precision on Higgs property measurements. In this paper, instead of conventional focus of Higgs precision in certain interaction bases, we explored its sensitivity to new physics models at the electron-positron colliders. In particular, we studied two categories of new physics models, Standard Model (SM) with a real scalar singlet extension, and Two Higgs Double Model (2HDM) as examples of weakly-interacting models, Minimal Composite Higgs Model (MCHM) and three typical patterns of the more general operator counting for strong interacting models as examples of strong dynamics. We performed a global fit to various Higgs search channels to obtain the 95% C.L. constraints on the model parameter space. In the SM with a singlet extension, we obtained the limits on the singlet-doublet mixing angle sin(theta), as well as the more general Wilson coefficients of the induced higher dimensional operators. In the 2HDM, we analyzed tree level effects in tan(beta) vs. cos(beta-alpha) plane, as well as the one-loop contributions from the heavy Higgs bosons in the alignment limit to obtain the constraints on heavy Higgs masses for different types of 2HDM. In strong dynamics models, we obtained lower limits on the strong dynamics scale. In addition, once deviations of Higgs couplings are observed, they can be used to distinguish different models. Here, we also compared the sensitivity of various future Higgs factories, namely Circular Electron Positron Collider (CEPC), Future Circular Collider (FCC)-ee and International Linear Collider (ILC).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Drivers and potential predictability of summer time North Atlantic polar front jet variability

The variability of the North Atlantic polar front jet stream is crucial in determining summer weather around the North Atlantic basin. Recent extreme summers in western Europe and North America have highlighted the need for greater understanding of this variability, in order to aid seasonal forecasting and mitigate societal, environmental and economic impacts. Here we find that simple linear regression and composite models based on a few predictable factors are able to explain up to 35 % of summertime jet stream speed and latitude variability from 1955 onwards. Sea surface temperature forcings impact predominantly on jet speed, whereas solar and cryospheric forcings appear to influence jet latitude. The cryospheric associations come from the previous autumn, suggesting the survival of an ice-induced signal through the winter season, whereas solar influences lead jet variability by a few years. Regression models covering the earlier part of the twentieth century are much less effective, presumably due to decreased availability of data, and increased uncertainty in observational reanalyses. Wavelet coherence analysis identifies that associations fluctuate over the study period but it is not clear whether this is just internal variability or genuine non-stationarity. Finally we identify areas for future research.

Meteorology & Atmospheric Sciences↗

DOE OSTI2019

Porosity Prediction in A356 Wheel Casting

A FLUENT™-based thermal-fluid-compositional model has been developed and applied to a low-pressure, die-cast, A356 aluminum alloy wheel to explore the effects of macro-segregation of hydrogen and late-stage liquid encapsulation on pore formation during solidification. Based on the evolution of temperature, pressure, and hydrogen concentration in the liquid output from FLUENT, the porosity size distribution has been predicted at a number of locations in a commercially produced wheel using an in-house micro-porosity model. The porosity model incorporates pore nucleation kinetics based on hydrogen supersaturation, and two modes of pore growth: the first, occurring at low solid fractions is based on hydrogen diffusion; and the second, occurring at high solid fractions is based on conservation of volume. Samples from a commercially cast wheel have been analyzed using X-ray micro-tomography to provide basic validation of the micro-porosity model. The predicted results showed that the evolution in pressure has the dominant effect on pore growth, but only under conditions where pores have nucleated prior to late-stage liquid encapsulation. Otherwise, the cooling rate appears to have the dominant effect. The accuracy of the model is discussed in terms of the predicted pore size distribution and number density of pores. Areas for continued development are presented.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Synchrotron X-ray microbeam diffraction measurements of full elastic long range internal strain and stress tensors in commercial-purity aluminum processed by multiple passes of equal-channel angular pressing

Synchrotron X-ray microbeam diffraction was used to measure the full elastic long range internal strain and stress tensors of low dislocation density regions within the submicrometer grain/subgrain structure of equal-channel angular pressed (ECAP) aluminum alloy AA1050 after 1, 2, and 8 passes using route B C . This is the first time that full tensors were measured in plastically deformed metals at this length scale. The maximum (most tensile or least compressive) principal elastic strain directions for the unloaded 1 pass sample for the grain/subgrain interiors align well with the pressing direction, and are more random for the 2 and 8 pass samples. The measurements reported here indicate that the local stresses and strains become increasingly isotropic (homogenized) with increasing ECAP passes using route BC. The average maximum (in magnitude) LRISs are -0.43 σ a for 1 pass, -0.44 σ a for 2 pass, and 0.14 σ a for the 8 pass sample. Furthermore, these LRISs are larger than those reported previously because those earlier measurements were unable to measure the full stress tensor. Significantly, the measured stresses are inconsistent with the two-component composite model.

36 MATERIALS SCIENCE↗

DOE OSTI2011

On the ground state of Yang-Mills theory

Highlights: > The ground state overlap for sets of meson potential trial states is measured. > Non-uniform gluonic distributions are probed via Wilson loop operator. > The locally UV-regulated flux-tube operators can optimize the ground state overlap. - Abstract: We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗