Coupling Microkinetics with Continuum Transport Models to Understand Electrochemical CO 2 Reduction in Flow Reactors
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Govindarajan, Nitish (ORCID:0000000332275183)↗
SEARCH · Engineering Papers
Results for “continuum modeling”
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Learning continuum-scale models from micro-scale dynamics via Operator Regression.
Abstract not provided.
Patel, Ravi Ghanshyam↗
Genetic programming for interpretable, data-driven continuum damage models
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Emery, John Matthew↗
Manufacturing of Al-Ce/Metal-Matrix-Composites (MMC) for Harsh Environments
An integrated modeling/simulation and experimental approach will be used to design and synthesize Al-Ce/MMC for use in key technologies where improved energy efficiency and performance is harsh environments is required. Modeling and simulation work including thermodynamic modeling, DFT calculations, and continuum modeling of casting processes and mechanical behavior, will be combined with lab-scale synthesis to identify potential matrix and reinforcing phase compositions for large-scale synthesis. The experimental synthesis work will rely on lab-scale casting and gas atomization to identify the optimal matrix compositions for pilot/commercial-scale synthesis is Al-Ce/MMC. Selected Al-Ce/MMC will be synthesized by commercial scale melt processing, powder metallurgy and thermomechanical processing. The corrosion resistance, mechanical properties as a function of temperature, and thermal conductivity of the composites will be characterized to validate target properties are met or exceeded. This work will focus on two selected applications; however, the design framework will have broad applicability for composites for numerous harsh service condition applications. We will have synthesized Al-Ce/MMC that exhibit better performance in harsh environments than currently used materials.
36 MATERIALS SCIENCE↗
Explicit 3D continuum fracture modeling with smooth particle hydrodynamics
Impact phenomena shaped our solar system. As usual for most solar system processes, the scales are far different than we can address directly in the laboratory. Impact velocities are often much higher than we can achieve, sizes are often vastly larger, and most impacts take place in an environment where the only gravitational force is the mutual pull of the impactors. The Smooth Particle Hydrodynamics (SPH) technique has been applied in the past to the simulations of giant impacts. In these simulations, the colliding objects were so massive (at least a sizeable fraction of the Earth's mass) that material strength was negligible compared to gravity. This assumption can no longer be made when the bodies are much smaller. To this end, we have developed a 3D SPH code that includes a strength model to which we have added a von Mises yielding relation for stresses beyond the Hugoniot Elastic Limit. At the lower stresses associated with brittle failure, we use a rate-dependent strength based on the nucleation of incipient flaws whose number density is given by a Weibull distribution. Following Grady and Kipp and Melosh et al., we introduce a state variable D ('damage'), 0 less than D less than 1, which expresses the local reduction in strength due to crack growth under tensile loading. Unfortunately for the hydrodynamics, Grady and Kipp's model predicts which fragments are the most probable ones and not the ones that are really formed. This means, for example, that if a given laboratory experiment is modeled, the fragment distribution obtained from the Grady-Kipp theory would be equivalent to a ensemble average over many realizations of the experiment. On the other hand, the hydrodynamics itself is explicit and evolves not an ensemble average but very specific fragments. Hence, there is a clear incompatibility with the deterministic nature of the hydrodynamics equations and the statistical approach of the Grady-Kipp dynamical fracture model. We remedy these shortcomings by making the incipient flaw distribution explicit, i.e., particles carry activation strains which are distributed at random with a probability of occurrence given by the Weibull distribution. If the local principal axis strain exceeds this limit, damage starts to grow. By growing explicit cracks together with statistical cracks (damage) at the sub-particle scale, we ensure that material strength and fragmentation is independent of model resolution. We tested our scheme by simulating laboratory impact experiments on basalt spheres.
Benz, W.↗
Thermomechanical Response Variability of Stiffened Composite Panels
A significant numerical simulation capability now exists for studying the various phenomena associated with the response, failure, and performance of multilayered composite panels and shells subjected to combined pressure, mechanical, and thermal loads. The phenomena involved cover a wide range of length scales from local to global structural response. The modeling approaches used for multilayered panels include micromechanical models, three-dimensional continuum models, quasi-three-dimensional models, and two-dimensional plate and shell models. Within each category a number of models with several levels of sophistication has evolved. The four categories are described in review papers. Despite the extensive literature cited in the afore-mentioned references, only a few studies have been reported on the effects of stiffness discontinuities, such as those associated with an abrupt stiffener termination or dropped plies, on the response of composite panel. Stiffener termination is often necessary in composite aerospace structures to satisfy detailed design requirements, and therefore an understanding and a prediction of its effect on the response and failure of composite panels are desirable. Such a prediction must take into account the fact that current measurement technology does not allow the accurate determination of the material parameters that are used in the analytical models.
Noor, Ahmed K.↗
Continuum Fatigue Damage Modeling for Use in Life Extending Control
This paper develops a simplified continuum (continuous wrp to time, stress, etc.) fatigue damage model for use in Life Extending Controls (LEC) studies. The work is based on zero mean stress local strain cyclic damage modeling. New nonlinear explicit equation forms of cyclic damage in terms of stress amplitude are derived to facilitate the continuum modeling. Stress based continuum models are derived. Extension to plastic strain-strain rate models are also presented. Application of these models to LEC applications is considered. Progress toward a nonzero mean stress based continuum model is presented. Also, new nonlinear explicit equation forms in terms of stress amplitude are also derived for this case.
Lorenzo, Carl F.↗
Convergence properties of modal costs for certain distributed parameter systems
A complete modal cost analysis is presented for the vibration of various kinds of simple continua with different boundary conditions. Explicit formulas for the norm of the response (called the 'cost') are derived for these distributed parameter systems. The convergence theorems developed are useful in the model reduction of the equivalent continuum models of large space structures as well as in the selection of finite-element code for control design.
Hu, A.↗
CHANDRA Detection of the AM CVn Binary ES Cet (KUV 01584-0939)
We report on Chandra ACE observations of the ultracompact AM CVn binary ES Cet. This object has a 10.3 minute binary period and is the most compact of the confirmed AM CVn systems. We have, for the first time, unambiguously detected the X-ray counterpart to ES Cet. In a 20 ksec ACIS-S image a point-like X-ray source is found within 1 sec. of the catalogued optical position. The mean countrate in ACIS-S is 0.013/s, and there is no strong evidence for variability. We folded the X-ray data using the optical ephemeris of Warner & Woudt, but did not detect any significant modulation. If an approx. = 100% modulation similar to those seen in the ultracompact candidates V407 Vu1 and Rx J0806.3+1527 were present then we would have detected it. The upper limit (3(sigma)) to any modulation at the putative orbital period is approx. 40% (rms). We extract the first X-ray spectrum from ES Cet, and find that it is not well described by simple continuum models. We find suggestive evidence for discrete spectral components at approx. 470 and 890 eV, that can be modelled as gaussian emission lines. In comparison with recent X-ray detections of nitrogen and neon in another AM CVn system (GP Com), it appears possible that these features may represent emission lines from these same elements; however, deeper spectroscopy will be required to confirm this. Our best spectral model includes a black body continuum with kT = 0.8 keV along with the gaussian lines. The 0.2 - 5 keV X-ray flux was approx. 7 x 10(exp -14) ergs/sq cm s. The luminosity implied by this flux for any reasonable distance is much smaller than that expected for a mass accretion rate as high as m = 10(exp -8) solar mass/yr, suggesting that the bulk of the accretion luminosity is below 100 eV and not seen with Chandra. We discuss the implications of our results for the nature of ES Cet.
Strohmayer, Tod E.↗
Continuum Fatigue Damage Modeling for Critical Design, Control, and Fault Prognosis
This paper develops a simplified continuum (continuous with respect to time, stress, etc.) fatigue damage model for use in critical design, Life Extending Control and fault prognosis. The work is based on the local strain cyclic damage modeling method. New nonlinear explicit equation forms of cyclic damage in terms of stress amplitude are derived to facilitate the continuum modelling. Stress based continuum models are derived. Extension to plastic strain-strain rate models is also presented. Progress toward a non-zero mean stress based is presented. Also new nonlinear explicit equation forms in terms of stress amplitude are derived for this case. Application of the various models to design, control, and fault prognosis is considered.
Lorenzo, Carl F.↗
Scale bridging damage model for quasi-brittle metals informed with crack evolution statistics
Computationally efficient methods for bridging length scales, from highly resolved micro/meso-scale models that can explicitly model crack growth, to macro-scale continuum models that are more suitable for modeling large parts, have been of interest to researchers for decades. In this work, an improved brittle damage model is presented for the simulation of dynamic fracture in continuum scale quasi-brittle metal components. Crack evolution statistics, including the number, length, and orientation of individual cracks, are extracted from high-fidelity, finite discrete element method (FDEM) simulations and used to generate effective material moduli that reflect the material’s damaged state over time. This strategy allows for the retention of small-scale physical behaviors such as crack growth and coalescence in continuum scale hydrodynamic simulations. However, the high-fidelity simulations required to generate the crack statistics are computationally expensive. Thus, steps were taken to produce a flexible constitutive model to reduce the number of costly high-fidelity simulations needed to produce accurate results. A new stress based degradation criterion is introduced for the degradation of individual material zones. This allows for the development of a heterogeneous damage distribution within the bulk material. Then a flow stress model is added to the hydrodynamic simulation to account for plasticity in quasi-brittle materials. As a result, the effective moduli model can be applied to a larger range of materials. The effective moduli constitutive model is used to simulate beryllium flyer plate experiments. The results from the continuum scale simulations using statistics from a single high-fidelity simulation are found to be in excellent agreement with numerical and experimental velocity interferometer data. The same set of crack statistics are used to extrapolate the results of a higher rate flyer plate case using the effective moduli model. In conclusion, the extension of this model to higher rate cases shows promise for further reducing the number of costly high-fidelity simulations needed to generate crack statistics.
36 MATERIALS SCIENCE↗
Controlling flexible structures with second order actuator dynamics
The control of flexible structures for those systems with actuators that are modeled by second order dynamics is examined. Two modeling approaches are investigated. First a stability and performance analysis is performed using a low order finite dimensional model of the structure. Secondly, a continuum model of the flexible structure to be controlled, coupled with lumped parameter second order dynamic models of the actuators performing the control is used. This model is appropriate in the modeling of the control of a flexible panel by proof-mass actuators as well as other beam, plate and shell like structural numbers. The model is verified with experimental measurements.
Inman, Daniel J.↗
Deriving effective electrode–ion interactions from free-energy profiles at electrochemical interfaces
Understanding ion adsorption at electrified metal–electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, in this study, we systematically investigate the free energy profiles of Na + , Cl − , and F − ions at the Au(111)–water interface using enhanced sampling molecular dynamics with both classical force fields and machine-learned interatomic potentials (MLIPs). Our classical metadynamics results reveal a strong dependence of predicted ion adsorption on the Lennard-Jones parameters, highlighting that—without due care—standard mixing rules can lead to qualitatively incorrect descriptions of ion–metal interactions. We present a systematic methodology for tuning the cross term LJ parameters to control adsorption energetics in agreement with more accurate models. As a surrogate for an ab initio model, we employed the recently released Universal Models for Atoms MLIP, which validates classical trends and displays strong specific adsorption for chloride, weak adsorption for fluoride, and no specific adsorption for sodium, in agreement with experimental and theoretical expectations. By integrating molecular-level adsorption free energies into continuum models of the electric double layer, we show that specific ion adsorption substantially alters the interfacial ion population, the potential of zero charge, and the differential capacitance of the system. Our results underscore the critical importance of force field parameterization and advanced interatomic potentials for the predictive modeling of ion-specific effects at electrified interfaces and provide a robust framework for bridging molecular simulations and continuum electrochemical models.
Roncoroni, Fabrice [Lawrence Berkeley National Lab↗
Motion of Drops on Surfaces with Wettability Gradients
A liquid drop present on a solid surface can move because of a gradient in wettability along the surface, as manifested by a gradient in the contact angle. The contact angle at a given point on the contact line between a solid and a liquid in a gaseous medium is the angle between the tangent planes to the liquid and the solid surfaces at that point and is measured within the liquid side, by convention. The motion of the drop occurs in the direction of increasing wettability. The cause of the motion is the net force exerted on the drop by the solid surface because of the variation of the contact angle around the periphery. This force causes acceleration of an initially stationary drop, and leads to its motion in the direction of decreasing contact angle. The nature of the motion is determined by the balance between the motivating force and the resisting hydrodynamic force from the solid surface and the surrounding gaseous medium. A wettability gradient can be chemically induced as shown by Chaudhury and Whitesides who provided unambiguous experimental evidence that drops can move in such gradients. The phenomenon can be important in heat transfer applications in low gravity, such as when condensation occurs on a surface. Daniel et al have demonstrated that the velocity of a drop on a surface due to a wettability gradient in the presence of condensation can be more than two orders of magnitude larger than that observed in the absence of condensation. In the present research program, we have begun to study the motion of a drop in a wettability gradient systematically using a model system. Our initial efforts will be restricted to a system in which no condensation occurs. The experiments are performed as follows. First, a rectangular strip of approximate dimensions 10 x 20 mm is cut out of a silicon wafer. The strip is cleaned thoroughly and its surface is exposed to the vapor from an alkylchlorosilane for a period lasting between one and two minutes inside a desiccator. This is done using an approximate line source of the vapor in the form of a string soaked in the alkylchlorosilane. Ordinarily, many fluids, including water, wet the surface of silicon quite well. This means that the contact angle is small. But the silanized surface resists wetting, with contact angles that are as large as 100 degs. Therefore, a gradient of wettability is formed on the silicon surface. The region near the string is highly hydrophobic, and the contact angle decreases gradually toward a small value at the hydrophilic end away from this region. The change in wettability occurs over a distance of several mm. The strip is placed on a platform within a Plexiglas cell. Drops of a suitable liquid are introduced on top of the strip near the hydrophobic end. An optical system attached to a video camera is trained on the drop so that images of the moving drop can be captured on videotape for subsequent analysis. We have performed preliminary experiments with water as well as ethylene glycol drops. Results from these experiments will be presented in the poster. Future plans include the refinement of the experimental system so as to permit images to be recorded from the side as well as the top, and the conduct of a systematic study in which the drop size is varied over a good range. Experiments will be conducted with different fluids so as to obtain the largest possible range of suitably defined Reynolds and Capillary numbers. Also, an effort will be initiated on theoretical modeling of this motion. The challenges in the development of the theoretical description lie in the proper analysis of the region in the vicinity of the contact line, as well as in the free boundary nature of the problem. It is known that continuum models assuming the no slip condition all the way to the contact line fail by predicting that the stress on the solid surface becomes singular as the contact line is approached. One approach for dealing with this issue has been to relax the no-slip boundary condition using the Navier model. Molecular dynamics simulations of the contact line region show that for a non-polar liquid on a solid surface, the no-slip boundary condition is in fact incorrect near the contact line. Furthermore, the same simulations also show that the usual relationship between stress and the rate of deformation breaks down in the vicinity of the contact line. In developing continuum theoretical models of the system, we shall accommodate this knowledge to the extent possible.
Subramanian, R. Shankar↗
Continuum-Scale Battery Modeling for Space Applications
Discussing detailed modeling of Li-air and suggesting possible solutions for space.
Li-CO2↗
The lattice parameter – composition relationship of the body centered cubic uranium-niobium alloys
In this paper, in-situ time-of-flight neutron diffraction experiments were performed on uranium-niobium alloy with 6 wt% Nb to study the lattice parameter-composition relationship for the body centered cubic (bcc) alloys. Based on lattice-parameter measurements of Nb-supersaturated γs phase over the range of 450 – 790 °C, an improved Vegard's-type relationship was established for determination of Nb concentrations at elevated temperatures. Neutron diffraction data were also collected as a function of aging time over the 450 - 600 °C range when γs phase decomposed isothermally into the mixture of orthorhombic α-U and Nb-rich bcc phase, as well as at room-temperature on the alloys aged ex-situ at 500 °C up to five years. From these measurements, the average Nb concentrations in the bcc phase were determined based on the Rietveld refinements of weight fraction and mass conservation relations (lever rule). Over the 15at% – 78at% range of Nb concentrations that correspond to different experimental aging times, the lattice parameters at constant temperatures exhibit a nonlinear S-shaped variation with Nb concentration, and the associated excess volumes of mixing can be described by a subregular solution model of the Redlich–Kister type of polynomial. Over the full range of composition the S-shaped deviation from Vegard's law can be modeled using a combination of an elastic continuum model and a perturbation to the radii of the solute atoms in the solvent, suggesting that electronic interactions between solute and solvent atoms could play an important role in the compositional dependence of lattice parameter for the γ-phase U-Nb alloys. While Vegard's law is a straightforward and reasonably good approximation for the bcc solid solutions in the U-Nb system, the Nb concentrations determined from the weight fraction refinements of diffraction data provide internally consistent, mass-conserving estimates of solute redistribution for the monotectoid reaction.
36 MATERIALS SCIENCE↗