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At least 703 records · Page 39

Exploring composition mixing in kilonova ejecta with ray-by-ray simulations

Binary neutron star merger (BNSM) ejecta are considered a primary repository of r-process nucleosynthesis and a source of the observed heavy-element abundances. We implement composition mixing into ray-by-ray radiation-hydrodynamic simulations of BNSM ejecta, coupled with an online nuclear network (NN). We model mixing via a gradient-based mixing approximation that evolves simultaneously with the hydrodynamics. Here, we find that mixing occurs in regions where the electron fraction changes rapidly. While mixing smooths composition gradients in transition regions, it has a negligible impact on the heavy-element yields. This is because the primary r-process site (the equatorial ejecta) is initially homogeneous in free neutrons, leaving no strong gradients for mixing to act upon. In each angular ray, the abundances of the most produced elements are robust under mixing, while the less abundant ones are more affected. The total global abundances change only slightly from mixing, since each angular ray contributes its most abundant elements. Furthermore, the predicted kilonova light curves show only minor reddening, with differences below the detectability of state-of-the-art telescopes. In general, we do not observe significant effects from mixing in the time span of the r-process. Consequently, mixing only leads to minor variations in abundances and light curves in ray-by-ray simulations.

Explosive burning↗

Implementation of a Tabulated Failure Model Into a Generalized Composite Material Model Suitable for Use in Impact Problems

The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased use in the aerospace and automotive communities. The aerospace community has identified several key capabilities which are currently lacking in the available material models in commercial transient dynamic finite element codes. To attempt to improve the predictive capability of composite impact simulations, a next generation material model is being developed for incorporation within the commercial transient dynamic finite element code LS-DYNA. The material model, which incorporates plasticity, damage and failure, utilizes experimentally based tabulated input to define the evolution of plasticity and damage and the initiation of failure as opposed to specifying discrete input parameters such as modulus and strength. The plasticity portion of the orthotropic, three-dimensional, macroscopic composite constitutive model is based on an extension of the Tsai-Wu composite failure model into a generalized yield function with a non-associative flow rule. For the damage model, a strain equivalent formulation is used to allow for the uncoupling of the deformation and damage analyses. For the failure model, a tabulated approach is utilized in which a stress or strain based invariant is defined as a function of the location of the current stress state in stress space to define the initiation of failure. Failure surfaces can be defined with any arbitrary shape, unlike traditional failure models where the mathematical functions used to define the failure surface impose a specific shape on the failure surface. In the current paper, the complete development of the failure model is described and the generation of a tabulated failure surface for a representative composite material is discussed.

polymer matrix composites↗

Numerical simulation of fiber interaction in short-fiber injection-molded composite using different cavity geometries

The theoretical fiber-interaction model for calculating the fiber orientation in the injection molded short fiber/thermoplastic composite parts was proposed. The proposed model included the fiber dynamics simulation in order to obtain an equation of the global interaction coefficient and accurate estimate of the fiber interacts at all orientation states. The steps to derive the equation for this coefficient in short fiber suspension as a function of the fiber aspect ratio, volume fraction and general shear rate are delineated. Simultaneously, the high-resolution 3D X-ray computed tomography system XVA-160α was used to observe fiber distribution of short-glass-fiber-reinforced polyamide specimens using different cavity geometries. The fiber orientation tensor components are then calculated. Experimental orientation measurements of short-glass-fiber-reinforced polyamide is used to check the ability of present theory for predicting orientation. The experiments and predictions show a quantitative agreement and confirm the basic understanding of fiber orientation in injection-molded composites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A non-orthogonal material model of woven composites in the preforming process

Woven composites are considered as a promising material choice for lightweight applications. An improved non-orthogonal material model that can decouple the strong tension and weak shear behaviour of the woven composite under large shear deformation is proposed for simulating the preforming of woven composites. The tension, shear and compression moduli in the model are calibrated using the tension, bias-extension and bending experiments, respectively. The interaction between the composite layers is characterized by a sliding test. The newly developed material model is implemented in the commercial finite element software LS-DYNA® and validated by a double dome study.

36 MATERIALS SCIENCE↗

Searching for correlations between vibrational spectral features and structural parameters of silicate glass network

Infrared (IR) and Raman spectroscopic features of silicate glasses are usually interpreted based on the analogy with those of smaller molecules, molecular clusters, or crystalline counterparts; this study tests the accuracy and validity of these widely cited peak assignment schemes by comparing vibrational spectral features with bond parameters of the glass network created by molecular dynamics (MD) simulations. A series of sodium silicate glasses with compositions of [Na 2 O] x [Al 2 O 3 ] 2 [SiO 2 ] 98- x with x = 7, 12, 17, and 22 were synthesized and analyzed with IR and Raman. A silica glass substrate and a crystalline quartz were also analyzed for comparison. Glass structures with the same compositions were generated with MD simulations using three types of potentials: fixed partial charge pairwise (Teter), partial diffuse charge potential (MGFF), and bond order-based charge transfer potential (ReaxFF). The comparison of simulated and experimental IR spectra showed that, among these three potentials tested, ReaxFF reproduces the concentration dependence of spectral features closest to the experimentally observed trend. Hence, the bond length and angle distributions as well as Si– Q n species and ring size distributions of silica and sodium silicate glasses were obtained from ReaxFF-MD simulations and further compared with the peak assignment or deconvolution schemes—which have been widely used since 1970s and 1980s—(a) correlation between the IR peak position in the Si–O stretch region (1050-1120 cm -1 ) and the Si–O–Si bond angle; (b) deconvolution of the Raman bands in the Si–O stretch region with the Q n speciation; and (c) assignment of the Raman bands in the 420-600 cm -1 region to the bending modes of (SiO) n rings with different sizes (typically, n = 3-6). The comparisons showed that none of these widely used methods is congruent with the bond parameters or structures of silicate glass networks produced via ReaxFF-MD simulations. This result invokes that the adequacy of these spectral interpretation methods must be questioned. Alternative interpretations are proposed, which are to be tested independently in future studies.

36 MATERIALS SCIENCE↗

Coupled Hydrodynamic-Geomechanical Modelling of CO2-WAG Field Development at Farnsworth Unit: A Case Study

Abstract The SWP project is located in a mature waterflood undergoing conversion to CO2-WAG operations at Farnsworth, Texas, USA. Utilized CO2 is anthropogenic, sourced from a fertilizer and an ethanol plant. Major project goals are optimizing the storage/production balance, ensuring storage permanence, and developing best practices for CCUS. This paper provides a review of work performed toward development of a 3D coupled Mechanical Earth Model (MEM) for use in assessment of caprock integrity, fault reactivation potential, and evaluation of stress dependent permeability in reservoir forecasting. Mechanical property estimates computed from geophysical logs at selected wellbores were integrated with 3D seismic elastic inversion products to create a 3D "static" mechanical property model sharing the same geological framework as the existing reservoir simulation model including 3 major faults. Stresses in the MEM were initialized from wellbore stress estimates and reservoir simulation pore pressures. One way and two way coupled simulations were performed using a compositional hydrodynamic flow model and geomechanical solvers. Coupled simulations were performed on history matched primary, secondary (waterflood), and tertiary (CO2 WAG) recovery periods, as well as an optimized WAG prediction period. These simulations suggest that the field has been operating at conditions which are not conducive to either caprock failure or fault reactivation. Two way coupled simulations were performed in which permeability was periodically updated as a function of volumetric strain using the Kozeny-Carmen porosity-permeability relationship. These simulations illustrate the importance of frequent permeability updating when recovery scenarios result in large pressure changes such as in field re-pressurization through waterflood after a long primary depletion recovery period. Conversely, production forecasting results are less sensitive to permeability update frequency when pressure cycles are short and shallow as in WAG cycles. This paper describes initial work on development of a mechanical earth model for use in assessment of geomechanical risks associated with CCUS operations at FWU. The emphasis of this work is on integration of available geomechanical data for creation of the static mechanical property model. Preliminary coupled hydro-mechanical simulations are presented to illustrate some of the key diagnostic output from coupled simulations which will be used in later work for in depth evaluation of specific risk factors such as induced seismicity and caprock integrity.

02 PETROLEUM↗

Quantification of Energy Release in Composite Structures

Energy release rate is usually suggested as a quantifier for assessing structural damage tolerance. Computational prediction of energy release rate is based on composite mechanics with micro-stress level damage assessment, finite element structural analysis and damage progression tracking modules. This report examines several issues associated with energy release rates in composite structures as follows: Chapter I demonstrates computational simulation of an adhesively bonded composite joint and validates the computed energy release rates by comparison with acoustic emission signals in the overall sense. Chapter II investigates the effect of crack plane orientation with respect to fiber direction on the energy release rates. Chapter III quantifies the effects of contiguous constraint plies on the residual stiffness of a 90 deg ply subjected to transverse tensile fractures. Chapter IV compares ICAN and ICAN/JAVA solutions of composites. Chapter V examines the effects of composite structural geometry and boundary conditions on damage progression characteristics.

Minnetyan, Levon↗

Quantification of Energy Release in Composite Structures

Energy release rate is usually suggested as a quantifier for assessing structural damage tolerance. Computational prediction of energy release rate is based on composite mechanics with micro-stress level damage assessment, finite element structural analysis and damage progression tracking modules. This report examines several issues associated with energy release rates in composite structures as follows: Chapter I demonstrates computational simulation of an adhesively bonded composite joint and validates the computed energy release rates by comparison with acoustic emission signals in the overall sense. Chapter II investigates the effect of crack plane orientation with respect to fiber direction on the energy release rates. Chapter III quantifies the effects of contiguous constraint plies on the residual stiffness of a 90 ply subjected to transverse tensile fractures. Chapter IV compares ICAN and ICAN/JAVA solutions of composites. Chapter V examines the effects of composite structural geometry and boundary conditions on damage progression characteristics.

Minnetyan, Levon↗

LS-DYNA Implementation of Polymer Matrix Composite Model Under High Strain Rate Impact

A recently developed constitutive model is implemented into LS-DYNA as a user defined material model (UMAT) to characterize the nonlinear strain rate dependent behavior of polymers. By utilizing this model within a micromechanics technique based on a laminate analogy, an algorithm to analyze the strain rate dependent, nonlinear deformation of a fiber reinforced polymer matrix composite is then developed as a UMAT to simulate the response of these composites under high strain rate impact. The models are designed for shell elements in order to ensure computational efficiency. Experimental and numerical stress-strain curves are compared for two representative polymers and a representative polymer matrix composite, with the analytical model predicting the experimental response reasonably well.

Zheng, Xia-Hua↗

A numerical model for predicting crack path and modes of damage in unidirectional metal matrix composites

A finite element-based numerical technique has been developed to simulate damage growth in unidirectional composites. This technique incorporates elastic-plastic analysis, micromechanics analysis, failure criteria, and a node splitting and node force relaxation algorithm to create crack surfaces. Any combination of fiber and matrix properties can be used. One of the salient features of this technique is that damage growth can be simulated without pre-specifying a crack path. In addition, multiple damage mechanisms in the forms of matrix cracking, fiber breakage, fiber-matrix debonding and plastic deformation are capable of occurring simultaneously. The prevailing failure mechanism and the damage (crack) growth direction are dictated by the instantaneous near-tip stress and strain fields. Once the failure mechanism and crack direction are determined, the crack is advanced via the node splitting and node force relaxation algorithm. Simulations of the damage growth process in center-slit boron/aluminum and silicon carbide/titanium unidirectional specimens were performed. The simulation results agreed quite well with the experimental observations.

Bakuckas, J. G.↗

Influences of chemical sympathectomy and simulated weightlessness on male and female rats

Consideration is given to a study aimed at determining whether the sympathetic nervous system is associated with the changes in maximum oxygen consumption (VO2max), run time, and mechanical efficiency observed during simulated weightlessness in male and female rats. Female and male rats were compared for food consumption, body mass, and body composition in conditions of simulated weightlessness to provide an insight into how these parameters may influence aerobic capacity and exercise performance. It is concluded that chemical sympathectomy and/or a weight-bearing stimulus will attenuate the loss in VO2max associated with simulated weightlessness in rats despite similar changes in body mass and composition. It is noted that the mechanisms remain unclear at this time.

Woodman, Christopher R.↗

Thermal transport properties of halide solid solutions: Experiments vs equilibrium molecular dynamics

The composition dependence of thermal transport properties of the (Na,K)Cl rocksalt solid solution is investigated through equilibrium molecular dynamics (EMD) simulations in the entire range of composition and the results are compared with experiments published in recent work [Gheribi et al., J. Chem. phys. 141, 104508 (2014)]. The thermal diffusivity of the (Na,K)Cl solid solution has been measured from 473 K to 823 K using the laser flash technique, and the thermal conductivity was deduced from critically assessed data of heat capacity and density. The thermal conductivity was also predicted at 900 K in the entire range of composition by a series of EMD simulations in both NPT and NVT statistical ensembles using the Green-Kubo theory. The aim of the present paper is to provide an objective analysis of the capability of EMD simulations in predicting the composition dependence of the thermal transport properties of halide solid solutions. According to the Klemens-Callaway [P. G. Klemens, Phys. Rev. 119, 507 (1960) and J. Callaway and H. C. von Bayer, Phys. Rev. 120, 1149 (1960)] theory, the thermal conductivity degradation of the solid solution is explained by mass and strain field fluctuations upon the phonon scattering cross section. A rigorous analysis of the consistency between the theoretical approach and the EMD simulations is discussed in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Level-set Modeling Simulations of Chemical Vapor Infiltration for Ceramic Matrix Composites Manufacturing

Silicon-carbide (SiC) reinforced ceramic matrix composites (CMCs) are a key enabling technology to reduce fuel consumption and emissions of gas turbine engines. In one manufacturing approach, chemical vapor infiltration (CVI) is limited to only coating SiC fibers. The preform is then fabricated using a lay-up of basic plys or 2-D woven sheets composed of the precoated fibers. At the other extreme, CVI is used to completely densify a 3-D woven preform shaped almost like the gas turbine component itself. The latter approach is more suitable for highly engineered components which sit directly in the gas path of the engine, for example, a high pressure turbine blade. In this case, the geometry is necessarily complex for aerodynamic, stress, and lifing (multi-physics) requirements. Presently, optimizing the CVI-dominated manufacturing approach is largely by trial-and-error. In this work, a first-principles modeling of CVI is performed to realize optimization of SiC/SiC CMC manufacturing. The modeling is based on a level-set framework to describe the interface between the vapor and solid phases. A finite-difference numerical scheme using an immersed boundary method is developed for fixed, structured meshes. Massively parallel direct numerical simulations (DNS) of CVI through fiber-woven geometries are performed using one-step chemistry, and over a range of Thiele moduli. Illustrative applications of the resulting large DNS data sets are given, including the development of fiber-weave specific infiltration models and structure functions for mean-field (porous media) Computational Fluid Dynamics (CFD) simulations of CVI.

36 MATERIALS SCIENCE↗

Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range

The Fe-Co-Cr-Ni quaternary system has been studied extensively in the past decade, not only because of the superior properties achieved like high tensile ductility and fracture toughness, but also it is the foundation for the development of FeCrCoNi-based HEAs. However, most of the investigations are mainly focusing on the equiatomic and semi-equiatomic compositions. The physical properties of non-equiatomic compositions are barely explored. In the current work, the ab initio approach is adopted to predict the lattice parameter, structure stabilities, elastic properties, and enthalpy of formations of fcc Fe-Cr-Co-Ni HEA single crystals with the special quasirandom structure (SQS) method. To expand the design of Fe-Co-Cr-Ni HEAs into a full composition range, the current simulations cover all the binaries, ternaries, and the whole quaternary system. The 2-D composition-property contour diagrams are created to show the physical properties in the ternary and quaternary systems. Furthermore, our investigation shows that the fcc alloys' lattice parameter increases with the addition of Fe and Cr and decreases with Ni and Co. In addition to the enthalpy of formation at o K, the shape distortion rate is proposed to be another essential parameter to evaluate crystal stability. The results show the addition of Cr would destabilize the fcc lattice and cause symmetry breaking. Finally, the result of Pugh’s ratio shows that most of the fcc alloys show ductile behavior (P > 1.75), especially for the alloys around Fe 3 Ni, FeCo, and Fe 2 NiCo (P > 2.5). The brittle behavior (P < 1.75) is located around Fe 3 Cr and Fe 2 CoCr. Meanwhile, Cr 2 NiCo and Cr 2 FeNiCo are considered promising compositions to be tried and verified experimentally because of the higher bulk modulus and moderate shear modulus.

36 MATERIALS SCIENCE↗

Role of string-like collective atomic motion on diffusion and structural relaxation in glass forming Cu-Zr alloys

We investigate Cu-Zr liquid alloys using molecular dynamics simulation and well-accepted embedded atom method potentials over a wide range of chemical composition and temperature as model metallic glass-forming (GF) liquids. As with other types of GF materials, the dynamics of these complex liquids are characterized by “dynamic heterogeneity” in the form of transient polymeric clusters of highly mobile atoms that are composed in turn of atomic clusters exhibiting string-like cooperative motion. In accordance with the string model of relaxation, an extension of the Adam-Gibbs (AG) model, changes in the activation free energy ΔG{sub a} with temperature of both the Cu and Zr diffusion coefficients D, and the alpha structural relaxation time τ{sub α} can be described to a good approximation by changes in the average string length, L. In particular, we confirm that the strings are a concrete realization of the abstract “cooperatively rearranging regions” of AG. We also find coexisting clusters of relatively “immobile” atoms that exhibit predominantly icosahedral local packing rather than the low symmetry packing of “mobile” atoms. These two distinct types of dynamic heterogeneity are then associated with different fluid structural states. Glass-forming liquids are thus analogous to polycrystalline materials where the icosahedrally packed regions correspond to crystal grains, and the strings reside in the relatively disordered grain boundary-like regions exterior to these locally well-ordered regions. A dynamic equilibrium between localized (“immobile”) and wandering (“mobile”) particles exists in the liquid so that the dynamic heterogeneity can be considered to be type of self-assembly process. We also characterize changes in the local atomic free volume in the course of string-like atomic motion to better understand the initiation and propagation of these fluid excitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Effect of Simulated Lunar Dust on the Absorptivity, Emissivity, and Operating Temperature on AZ-93 and Ag/FEP Thermal Control Surfaces

JSC-1AF lunar simulant has been applied to AZ-93 and AgFEP thermal control surfaces on aluminum or composite substrates in a simulated lunar environment. The temperature of these surfaces was monitored as they were heated with a solar simulator and cooled in a 30 K coldbox. Thermal modeling was used to determine the absorptivity ( ) and emissivity ( ) of the thermal control surfaces in both their clean and dusted states. Then, a known amount of power was applied to the samples while in the coldbox and the steady state temperatures measured. It was found that even a submonolayer of simulated lunar dust can significantly degrade the performance of both white paint and second-surface mirror type thermal control surfaces under these conditions. Contrary to earlier studies, dust was found to affect as well as . Dust lowered the emissivity by as much as 16 percent in the case of AZ-93, and raised it by as much as 11 percent in the case of AgFEP. The degradation of thermal control surface by dust as measured by / rose linearly regardless of the thermal control coating or substrate, and extrapolated to degradation by a factor 3 at full coverage by dust. Submonolayer coatings of dust were found to not significantly change the steady state temperature at which a shadowed thermal control surface will radiate.

Gaier, James R.↗

Probabilistic Simulation of Combined Thermo-Mechanical Cyclic Fatigue in Composites

A methodology to compute probabilistically-combined thermo-mechanical fatigue life of polymer matrix laminated composites has been developed and is demonstrated. Matrix degradation effects caused by long-term environmental exposure and mechanical/thermal cyclic loads are accounted for in the simulation process. A unified time-temperature-stress-dependent multifactor-interaction relationship developed at NASA Glenn Research Center has been used to model the degradation/aging of material properties due to cyclic loads. The fast probability-integration method is used to compute probabilistic distribution of response. Sensitivities of fatigue life reliability to uncertainties in the primitive random variables (e.g., constituent properties, fiber volume ratio, void volume ratio, ply thickness, etc.) computed and their significance in the reliability-based design for maximum life is discussed. The effect of variation in the thermal cyclic loads on the fatigue reliability for a (0/+/-45/90)s graphite/epoxy laminate with a ply thickness of 0.127 mm, with respect to impending failure modes has been studied. The results show that, at low mechanical-cyclic loads and low thermal-cyclic amplitudes, fatigue life for 0.999 reliability is most sensitive to matrix compressive strength, matrix modulus, thermal expansion coefficient, and ply thickness. Whereas at high mechanical-cyclic loads and high thermal-cyclic amplitudes, fatigue life at 0.999 reliability is more sensitive to the shear strength of matrix, longitudinal fiber modulus, matrix modulus, and ply thickness.

Chamis, Christos C.↗

Probabilistic Simulation of Combined Thermo-Mechanical Cyclic Fatigue in Composites

A methodology to compute probabilistically-combined thermo-mechanical fatigue life of polymer matrix laminated composites has been developed and is demonstrated. Matrix degradation effects caused by long-term environmental exposure and mechanical/thermal cyclic loads are accounted for in the simulation process. A unified time-temperature-stress-dependent multifactor-interaction relationship developed at NASA Glenn Research Center has been used to model the degradation/aging of material properties due to cyclic loads. The fast probability-integration method is used to compute probabilistic distribution of response. Sensitivities of fatigue life reliability to uncertainties in the primitive random variables (e.g., constituent properties, fiber volume ratio, void volume ratio, ply thickness, etc.) computed and their significance in the reliability-based design for maximum life is discussed. The effect of variation in the thermal cyclic loads on the fatigue reliability for a (0/+/-45/90)s graphite/epoxy laminate with a ply thickness of 0.127 mm, with respect to impending failure modes has been studied. The results show that, at low mechanical-cyclic loads and low thermal-cyclic amplitudes, fatigue life for 0.999 reliability is most sensitive to matrix compressive strength, matrix modulus, thermal expansion coefficient, and ply thickness. Whereas at high mechanical-cyclic loads and high thermal-cyclic amplitudes, fatigue life at 0.999 reliability is more sensitive to the shear strength of matrix, longitudinal fiber modulus, matrix modulus, and ply thickness.

Chamis, Christos C.↗