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At least 1,099 records · Page 61

Simple, accurate surrogate models of the elastic response of three-dimensional open truss micro-architectures with applications to multiscale topology design

Elastic meta-materials are those whose unique properties come from their micro-architecture, rather than, e.g., from their chemistry. The introduction of such architecture, which is increasingly able to be fabricated due to advances in additive manufacturing, expands the design domain and enables improved design, from the most complex multi-physics design problems to the simple compliance design problem that is our focus. Unfortunately, concurrent design of both the micro-scale and the macroscale is computationally very expensive when the former can vary spatially, particularly in three dimensions. Instead, we provide simple, accurate surrogate models of the homogenized linear elastic response of the isotruss, the octet truss, and the ORC truss based on high-fidelity continuum finite element analyses. These surrogate models are relatively accurate over the full range of relative densities, in contrast to analytical models in the literature, which we show lose accuracy as relative density increases. The surrogate models are also simple to implement, which we demonstrate by modifying Sigmund’s 99-line code to solve a three-dimensional, multiscale compliance design problem with spatially varying relative density. Here, we use this code to generate examples in both two and three dimensions that illustrate the advantage of elastic meta-materials over structures with a single length scale, i.e., those without micro-architectures.

42 ENGINEERING↗

Observations and physical interpretations of the solar wind flow properties as obtained from white light coronagraph aboard SPARTAN 201-01

The solar corona was observed with an externally occulted White Light Coronagraph (WLC) carried on the SPARTAN 201-1 spacecraft on 11-12 Apr. 1993. With observations from WLC and the ground based Mauna Loa White Light Coronagraph, a large number of polar plumes both in the north and south polar holes were traced from 1.16 to 5.5 Rs. Flow properties of the solar wind in coronal holes have been determined (Habbal et al., 1995) by using a two fluid model constrained by density profiles and scale height temperatures from the white light observations, and interplanetary measurements of the flow speed and proton mass flux from Ulysses' south polar passage. Provisions for acceleration by Alfven waves, as well as electron and proton heating, are included in the momentum and the energy equations respectively. The model computations fit remarkably well the empirical constraints of the two different density structures (plumes and coronal holes) for a range of input parameters. In this study we investigate the physical nature of the heating function used in the two-fluid model. Alfven waves have been suggested as the possible source of heating that accelerates the solar wind (Ofman and Davila, 1995). We utilize the density contrast observed in WLC data in the plume and ambient coronal hole region to estimate the Alfven wave frequencies responsible for heating these structures. The source heating function utilized in the two fluid model of the solar wind acceleration will be compared with the resonant Alfven wave heating function.

Guhathakurta, Madhulika↗

A model for the pyrolysis of unfilled and filled polymers and comparisons with NBS smoke-density chamber data

This paper considers a model for the pyrolysis of polymers for use in mass loss and smoke density predictions in a fire situation. It is based on the fundamental postulate that the overall rate-limiting reactions are in the relatively low temperature condensed phase; the rate limiting step is the polymer degradation to a vaporizable state. The state of the polymer (chain length) at the surface is specified by the vapor pressure equilibrium criterion. For the case of polymers with inert fillers, like alumina trihydrate, the further assumption is made that the linear regression rate of the material is identical to the unfilled material's at the same surface temperature. The fraction of polymer mass loss converted to smoke is inferred from the literature. The smoke density in the NBS-smoke density chamber is predicted for a polyester and the same polyester with two different loads of alumina trihydrate filler. Diffusional effects in the smoke spreading are considered in an elementary manner. The comparisons with experimental data are encouraging. The overall fire characteristics are predicted using only the fundamental physicochemical property values of ingredients.

Kumar, R. N.↗

Multiple redox mechanisms for water-gas shift reaction on Fe 3 O 4 (1 1 1) surface: A density functional theory and mean-field microkinetic modeling study

In this work, we investigated redox mechanisms for the high temperature (HT) water–gas shift reaction (WGSR) on the Fe 3 O 4 (1 1 1) surface using density functional theory (DFT) calculations and mean-field microkinetic modeling (MKM). The redox pathways branched into three Langmuir-Hinshelwood processes (LH1, LH2 and LH3) and one Mars-van-Krevelen (MVK) process (in the presence of oxygen vacancy) from multidentate binding of CO and CO 2 over four available reactive sites (Fe oct2 , Fe tet1 , Fe bridge, and O1). We found that the LH1 and LH2 processes have CO adsorption at a single iron site (Fe oct2 or Fe tet1 ), while the LH3 and MVK processes have stronger chemisorption of CO or CO 2 by both the Fe oct2 site and the O 1 site. From the mechanistic study of these reaction path, we recognized that availability of O 1 sites was key to proceed to either CO oxidation by the single site (LH1, LH2) or by the dual site (LH3, MVK). We observed that the reaction energetics were significantly different in the CO oxidation steps, where the single or dual site results in markedly different apparent activation energy (73–281 kJ/mol) and reaction rates (10 -3 –10 -10 mol∙m -2 ∙s -1 ) among the four reaction mechanisms. The utilization of mean field MKM with DFT reaction energetics helps explain the experimental debates for the catalytic reaction details as well as providing a possible direction to engineer the catalyst with higher activity.

42 ENGINEERING↗

A tomographic technique for aerodynamics at transonic speeds

Computer aided tomography (CAT) provides a means of noninvasively measuring the air density distribution around an aerodynamic model. This technique is global in that a large portion of the flow field can be measured. A test of the applicability of CAT to transonic velocities was studied. A hemispherical-nose cylinder afterbody model was tested at a Mach number of 0.8 with a new laser holographic interferometer at the 2- by 2-Foot Transonic Wind Tunnel. Holograms of the flow field were taken and were reconstructed into interferograms. The fringe distribution (a measure of the local densities) was digitized for subsequent data reduction. A computer program based on the Fourier-transform technique was developed to convert the fringe distribution into three-dimensional densities around the model. Theoretical aerodynamic densities were calculated for evaluating and assessing the accuracy of the data obtained from the tomographic method.

Lee, G.↗

A tomographic technique for aerodynamics at transonic speeds

Computer aided tomography (CAT) provides a means of noninvasively measuring the air density distribution around an aerodynamic model. This technique is global in that a large portion of the flow field can be measured. A test of the applicability of CAT to transonic velocities was studied. A hemispherical-nose cylinder afterbody model was tested at a Mach number of 0.8 with a new laser holographic interferometer at the 2- by 2-Foot Transonic Wind Tunnel. Holograms of the flow field were taken and were reconstructed into interferograms. The fringe distribution (a measure of the local densities) was digitized for subsequent data reduction. A computer program based on the Fourier-transform technique was developed to convert the fringe distribution into three-dimensional densities around the model. Theoretical aerodynamic densities were calculated for evaluating and assessing the accuracy of the data obtained from the tomographic method.

Lee, G.↗

Joint small-angle X-ray and neutron scattering data analysis of asymmetric lipid vesicles

Low- and high-resolution models describing the internal transbilayer structure of asymmetric lipid vesicles have been developed. These models can be used for the joint analysis of small-angle neutron and X-ray scattering data. The models describe the underlying scattering length density/electron density profiles either in terms of slabs or through the so-called scattering density profile, previously applied to symmetric lipid vesicles. Both models yield structural details of asymmetric membranes, such as the individual area per lipid, and the hydrocarbon thickness of the inner and outer bilayer leaflets. The scattering density profile model, however, comes at a cost of increased computational effort but results in greater structural resolution, showing a slightly lower packing of lipids in the outer bilayer leaflet of ~120 nm diameter palmitoyloleoyl phosphatidylcholine (POPC) vesicles, compared to the inner leaflet. Here, analysis of asymmetric dipalmitoyl phosphatidylcholine/POPC vesicles did not reveal evidence of transbilayer coupling between the inner and outer leaflets at 323 K, i.e. above the melting transition temperature of the two lipids.

59 BASIC BIOLOGICAL SCIENCES↗

On the Effective Thermal Conductivity of Frost Considering Mass Diffusion and Eddy Convection

A physical model for the effective thermal conductivity of water frost is proposed for application to the full range of frost density. The proposed model builds on the Zehner-Schlunder one-dimensional formulation for porous media appropriate for solid-to-fluid thermal conductivity ratios less than about 1000. By superposing the effects of mass diffusion and eddy convection on stagnant conduction in the fluid, the total effective thermal conductivity of frost is shown to be satisfactorily described. It is shown that the effects of vapor diffusion and eddy convection on the frost conductivity are of the same order. The results also point out that idealization of the frost structure by cylindrical inclusions offers a better representation of the effective conductivity of frost as compared to spherical inclusions. Satisfactory agreement between the theory and the measurements for the effective thermal conductivity of frost is demonstrated for a wide range of frost density and frost temperature.

Kandula, Max↗

Mechanistic Study of Functional Electrolyte Solvents for High-Voltage Lithium Batteries

The pervasive use of Ni-rich cathode active materials, e.g., LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), for high-energy-density Li-ion batteries (LIBs) has been hindered by rapid battery capacity decay when cycled with high charge cutoff voltages due to electrolyte decomposition in the conventional carbonate solvent-based electrolytes, oxidative parasitic side reactions at the electrolyte/cathode interface, and irreversible phase changes in the cathode active materials leading to dissolution of transition metals into the electrolytes. Various functional electrolyte solvents have been studied to tackle the above technical challenges, yet the roles of individual solvents in the performance of LIBs remain poorly understood. Here, in this study, we systematically investigate electrochemical performance mechanisms of fluorinated and organosilicon single solvents and cosolvents, for the first time, in high-voltage Li/NMC811 batteries, using electrochemical and analytical characterizations and density functional theory modeling. We observe that some unique combinations of the functional solvents can lead to exceptionally stable high-voltage cycle performance in the Ni-rich cathode-based LIBs. Our mechanistic study reveals that the synergistic effect of solvents plays a vital role in enabling electrochemical stability at both the Ni-rich cathode and the Li metal anode. Understanding the electrochemical performance mechanisms of functional solvents can greatly help in designing and formulating advanced electrolytes that enable the development of high-voltage, high-energy-density, long-cycle-life lithium batteries.

density functional theory modeling↗

A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reacting flows

Reaction rates in turbulent, reacting flows are reviewed. Assumed probability density functions (pdf) modeling of reaction rates is being investigated in relation to a three variable pdf employing a 'most likely pdf' model. Chemical kinetic mechanisms treating hydrogen air combustion is studied. Perfectly stirred reactor modeling of flame stabilizing recirculation regions was used to investigate the stable flame regions for silane, hydrogen, methane, and propane, and for certain mixtures thereof. It is concluded that in general, silane can be counted upon to stabilize flames only when the overall fuel air ratio is close to or greater than unity. For lean flames, silane may tend to destabilize the flame. Other factors favoring stable flames are high initial reactant temperatures and system pressure.

Goldstein, D.↗

A new constraint on galaxy–halo connections of [O ii ] emitters via HOD modelling with angular clustering and luminosity functions from the Subaru HSC survey

ABSTRACT Establishing a robust connection model between emission-line galaxies (ELGs) and their host dark haloes is of paramount importance in anticipation of upcoming redshift surveys. We propose a novel halo occupation distribution (HOD) framework that incorporates galaxy luminosity, a key observable reflecting ELG star-formation activity, into the galaxy occupation model. This innovation enables prediction of galaxy luminosity functions (LFs) and facilitates joint analyses using both angular correlation functions (ACFs) and LFs. Using physical information from luminosity, our model provides more robust constraints on the ELG–halo connection compared to methods relying solely on ACF and number density constraints. Our model was applied to $\rm [O\, {\small II}]$-emitting galaxies observed at two redshift slices at $z=1.193$ and 1.471 from the Subaru Hyper Suprime-Cam PDR2. Our model effectively reproduces observed ACFs and LFs observed in both redshift slices. Compared to the established Geach et al. HOD model, our approach offers a more nuanced depiction of ELG occupation across halo mass ranges, suggesting a more realistic representation of ELG environments. Our findings suggest that ELGs at $z\sim 1.4$ may evolve into Milky-Way-like galaxies, as their inferred halo masses evolve accordingly based on the extended Press–Schechter formalism, highlighting their role as potential building blocks in galaxy formation scenarios. By incorporating the LF as a constraint linking galaxy luminosity to halo properties, our HOD model provides a more precise understanding of ELG-host halo relationships. Furthermore, this approach facilitates the generation of high-quality ELG mock catalogues for future surveys. As the LF is a fundamental observable, our framework is potentially applicable to diverse galaxy populations, offering a versatile tool for analysing data from next-generation galaxy surveys.

Ishikawa, Shogo (ORCID:0000000221184211)↗

Multiscale Modeling of Nanoparticle Precipitation in Oxide Dispersion-Strengthened Steels Produced by Laser Powder Bed Fusion

Laser Powder Bed Fusion (LPBF) enables the efficient production of near-net-shape oxide dispersion-strengthened (ODS) alloys, which possess superior mechanical properties due to oxide nanoparticles (e.g., yttrium oxide, Y-O, and yttrium-titanium oxide, Y-Ti-O) embedded in the alloy matrix. To better understand the precipitation mechanisms of the oxide nanoparticles and predict their size distribution under LPBF conditions, we developed an innovative physics-based multiscale modeling strategy that incorporates multiple computational approaches. These include a finite volume method model (Flow3D) to analyze the temperature field and cooling rate of the melt pool during the LPBF process, a density functional theory model to calculate the binding energy of Y-O particles and the temperature-dependent diffusivities of Y and O in molten 316L stainless steel (SS), and a cluster dynamics model to evaluate the kinetic evolution and size distribution of Y-O nanoparticles in as-fabricated 316L SS ODS alloys. The model-predicted particle sizes exhibit good agreement with experimental measurements across various LPBF process parameters, i.e., laser power (110–220 W) and scanning speed (150–900 mm/s), demonstrating the reliability and predictive power of the modeling approach. The multiscale approach can be used to guide the future design of experimental process parameters to control oxide nanoparticle characteristics in LPBF-manufactured ODS alloys. Additionally, our approach introduces a novel strategy for understanding and modeling the thermodynamics and kinetics of precipitation in high-temperature systems, particularly molten alloys.

Wang, Zhengming (ORCID:0000000241627112)↗

Temperatures and thermophysical properties of the lunar outermost layer

Comparisons of calculated diurnal and eclipse temperatures of the lunar outermost layer are made with earth-based infrared and millimeter data. The thermophysical model upon which the calculations are based incorporates variable physical properties. The thermal conductivity is a function of both density (depth) and temperature; the specific heat is a function of temperature; the density is a function of depth; and the dielectric constant and loss tangent are functions of density (depth). Laboratory measurements and Apollo-sample results are incorporated in the property data. Calculational cases are based largely upon different density profiles. The model is consistent with the data, and the comparisons of theoretical and observational temperatures are very favorable. For such comparisons, further sophistication of the thermophysical model of the outermost layer is probably not justified.

Jones, W. P.↗

Low density aerothermodynamics studies performed by means of the tethered satellite system

Low density gas flow modeling and current ground wind-tunnel technologies are not presently able to produce fully reliable data concerning low density flow regimes. In order to answer some of these issues, the Shuttle Continuous Open Wind Tunnel (SCOWT) program has been proposed, which makes use of the tethered satellite system (TSS). SCOWT's objective is to investigate the energy and momentum transfer between the tethered satellite and its environmental medium within the range of the thermofluid-dynamic conditions experienced by TSS during its atmospheric flights. The feasibility and capability of SCOWT to perform low density aerothermodynamics studies are investigated. Some of the results, obtained by means of a tether simulation program, and the instrumentation and TSS design main requirements to meet SCOWT objectives are described.

Carlomagno, Giovanni M.↗

A REDUCED ORDER MODELING APPROACH TO PROBABILISTIC CREEP-DAMAGE PREDICTIONS IN FINITE ELEMENT ANALYSIS

This paper introduces a computationally efficient Reduced Order Modeling (ROM) approach for the probabilistic prediction of creep-damage failure. Component-level probabilistic simulations are needed to assess the reliability and safety of high-temperature components. Full-scale probabilistic creep-damage modeling in finite element (FE) approach is computationally expensive requiring many hundreds of simulations to replicate the uncertainty of component failure. To that end, ROM is proposed to minimize the elevated computational cost while controlling the loss of accuracy. It is proposed that full-scale probabilistic simulations can be completed in 1D at a reduced cost, the extremum conditions extracted, and those conditions applied for lower-cost 2D/3D probabilistic simulations of components that capture the mean and uncertainty of failure. The probabilistic Sine-hyperbolic (Sinh) model is selected which in previous work was calibrated to alloy 304 stainless steel. The Sinh model includes probability density functions (pdfs) for test condition (stress and temperature), initial damage (i.e. microstructure), and material properties uncertainty. The Sinh model is programmed into ANSYS finite element software using the USERCREEP.F material subroutine. First, the Sinh model and FE code are subject to verification and validation to ensure the accuracy of the simulations. Numerous Monte Carlo simulations are executed in a 1D model to generate probabilistic creep deformation, damage, and rupture data. This data is analyzed and the probabilistic parameters corresponding to extreme creep response are extracted. The ROM concept is applied where only the extreme conditions are applied in the 2D probabilistic prediction of a component. The probabilistic predictions between the 1D and 2D geometry is compared to assess ROM for creep. The accuracy of the probabilistic prediction employing the ROM approach will potentially reduce the time and cost of simulating complex engineering systems. Future studies will introduce multi-stage Sinh, stochasticity, and spatial uncertainty for improved prediction.

36 MATERIALS SCIENCE↗

One-Dimensional Hybrid Satellite Track Model for the Dynamics Explorer 2 (DE 2) Satellite

A one-dimensional hybrid satellite track model has been developed to calculate the high-latitude thermospheric/ionospheric structure below the satellite altitude using Dynamics Explorer 2 (DE 2) satellite measurements and theory. This model is based on Emery et al. satellite track code but also includes elements of Roble et al. global mean thermosphere/ionosphere model. A number of parameterizations and data handling techniques are used to input satellite data from several DE 2 instruments into this model. Profiles of neutral atmospheric densities are determined from the MSIS-90 model and measured neutral temperatures. Measured electron precipitation spectra are used in an auroral model to calculate particle impact ionization rates below the satellite. These rates are combined with a solar ionization rate profile and used to solve the O(+) diffusion equation, with the measured electron density as an upper boundary condition. The calculated O(+) density distribution, as well as the ionization profiles, are then used in a photochemical equilibrium model to calculate the electron and molecular ion densities. The electron temperature is also calculated by solving the electron energy equation with an upper boundary condition determined by the DE 2 measurement. The model enables calculations of altitude profiles of conductivity and Joule beating rate along and below the satellite track. In a first application of the new model, a study is made of thermospheric and ionospheric structure below the DE 2 satellite for a single orbit which occurred on October 25, 1981. The field-aligned Poynting flux, which is independently obtained for this orbit, is compared with the model predictions of the height-integrated energy conversion rate. Good quantitative agreement between these two estimates has been reached. In addition, measurements taken at the incoherent scatter radar site at Chatanika (65.1 deg N, 147.4 deg W) during a DE 2 overflight are compared with the model calculations. A good agreement was found in lower thermospheric conductivities and Joule heating rate.

Deng, Wei↗

Constructing Hubbard models for the hydrogen chain using sliced-basis density matrix renormalization group

Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions constructed from the natural orbitals of the exact DMRG one-particle density matrix. The Wannier function model is then reduced to a fewer-parameter Hubbard-like model, whose parameters are determined by minimizing the expectation value of the Wannier Hamiltonian in the ground state of the Hubbard Hamiltonian. This indirect variational procedure not only yields compact and simple models for the hydrogen chain, but also allows us to explore the importance of constraints in the effective Hamiltonian, such as the restricting the range of the single-particle hopping and two-particle interactions, and to assess the reliability of more conventional downfolding. The entanglement entropy for a model's ground state, cut in the middle, is an important property determining the ability of DMRG and tensor networks to simulate the model, and here we study its variation with the range of the interactions. Counterintuitively, we find that shorter ranged interactions often have larger entanglement.

36 MATERIALS SCIENCE↗