Electrochemical Modeling of GITT Measurements for Improved Solid-State Diffusion Coefficient Evaluation
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25 ENERGY STORAGE↗
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Results for “Diffusion model”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Numerical Investigation of Film Coefficient Approximation for Chemically Reacting Boundary-Layer Flows
Aerothermal analysis of spacecraft planetary entry is heavily dependent on heritage engineering models. The film coefficient heat transfer model examined in this paper estimates the convective heating to the vehicle for a laminar, dissociated, chemically reacting boundary layer for an Earth atmosphere. This model requires information about the vehicle and flowfield for a given trajectory point and estimates a proportional relationship between enthalpy potential and convective heat flux. In practice it is the aerothermal engineer who must decide which assumptions are appropriate for his/her application. This work looks at numerous CFD simulations for an arbitrary, axisymmetric flight vehicle to analyze the relative importance of both the mass and energy constraints imposed at the wall boundary, as well as the effect of various diffusion models. Within the subset of tested energy boundary conditions, it is found that the most desirable energy boundary condition is the radiative equilibrium boundary condition, which permits conservative estimates of convective heat flux, but also generates flowfield-dependent spatial thermal distributions along the surface. Other key findings are presented in an effort to make the film coefficient engineering model readily available to design engineers across industry.
Film coefficient↗
Numerical Investigation of Film Coefficient Engineering Methodology for Dissociated, Chemically Reacting Boundary Layers
Aerothermal analysis of spacecraft planetary entry is heavily dependent on heritage engineering models. The film coefficient heat transfer model examined in this paper estimates the convective heating to the vehicle for a laminar, dissociated, chemically reacting boundary layer for an Earth atmosphere. This model requires information about the vehicle and flow field for a given trajectory point and estimates a proportional relationship between enthalpy potential and convective heat flux. In practice it is the aerothermal engineer who must decide which assumptions are appropriate for their application. This work looks at numerous CFD simulations for an arbitrary, axisymmetric flight vehicle to analyze the relative importance of both the mass and energy constraints imposed at the wall boundary, as well as the effect of various diffusion models. The sensitivity of the engineering model is assessed based on the impact of the CFD assumptions as an effort to make it available to design engineers across industry.
numerical boundary layer↗
Optimization of WAAM Process to Produce AUSC Components with Increased Service Life
Additive manufacturing has the potential to revolutionize industrial hardware and unlock efficiency gains through the fabrication of geometries and architectures not possible by conventional processing. Wire Arc Additive manufacturing (WAAM) process is a class of directed energy deposition process enabling higher build rate and allowing custom wire feedstock allowing spatial variation of microstructure. The larger spot size and lower speed creates a larger melt pool, reducing residual stress and often time creating directional/columnar microstructure for Ni-superalloy. The use of flexible platform provides freedom in deposition strategy, which can accommodate complex substrates, including feature addition onto existing structures, non-flat layers, and repair methods. However, the certification of the final component needs to match the strength requirement. Hence, the quality of the component produced is stringently monitored to avoid buildup of residual stress, cracks, porosity and to reduce detrimental segregated phases commonly observed during alloy solidification. Simulation plays a huge role in predicting the melt pool dimension and can be used to optimize the process parameter. Similar development is also required to perform physics-based modeling of microstructural development in WAAM that can predict the microstructural features during solidification and can be used to optimize the process more effectively. To move toward this goal, Raytheon Technologies Research Center together with Siemens worked to create a set of computational tools to control the process parameters, enable on-line measurements and acquisition with feedback to the optimized process parameters, and eventually track material evolution through each step of the additive process. Computational fluid dynamics is used for accurate prediction and calibration of the thermal field during WAAM process. and phase field models for microstructure evolution as a function of processing parameters to establish a connection between additive parameters and the final microstructure. Here we report cellular automata (CA) model development to predict the dendritic microstructure evolution with surface and bulk nuclei for single track and multiple layers. The CA model was developed to account for secondary element addition and predict segregation, local melting, and latent heat release as well as prediction of Euler angles from orientation information and validated against experiments. This framework was utilized to tailor spatially-varying composition in a part by appropriately controlling the microstructure evolution during the additive process. Functionally graded Haynes 282 alloy with high Cr content at the surface was tested for oxidation and mechanical properties. An advanced physics-based reaction-diffusion model predicting the simultaneous creation of chromium oxide and alumina is developed and validated to extend life expectancy of the WAAM manufactured high temperature part. A machine-learning data-driven framework establishing the process-structure relationship from a dataset of real microstructure images and corresponding process history data has been developed and implemented in the NX Siemens design system. The digital twin configuration along with the tool path generation enabled prediction of WAAM component buildup time and the techno-economic analysis provided a favorable option for all 4 cases with 15-40% cost reduction.
33 ADVANCED PROPULSION SYSTEMS↗
A Novel Eco-Biosorbent for Decontamination of Hazardous Dye from Aqueous Medium
A novel multi-component biosorbent consisted of pine, oak, hornbeam and fir sawdust biomasses was used to eliminate a common hazardous dye (Malachite green, MG) from aqueous solution. The influences of different parameters like solution pH, biosorbent amount, dye concentration and contact time on the removal process were thoroughly studied to evaluate optimum biosorption conditions. The pseudo-first-order, pseudo-second-order, Elovich, logistic and intra-particle diffusion models were used to describe the biosorption kinetics. Logistic model represented the kinetic experimental data well. The experimental equilibrium biosorption data were analyzed by Freundlich, Langmuir and Dubinin–Radushkevich isotherms. Freundlich model fitted better with the experimental data compared to others. In addition, the mean free energy obtained from Dubinin–Radushkevich model and the standard Gibbs free energy change indicated that the nature of biosorption was feasible, spontaneous and physical type. Overall, the novel eco-biosorbent could be used as a promising biosorbent to remove such unsafe dye molecules from aqueous environments.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Adjoint sensitivity analysis and data assimilation for verification of dry storage cask contents
Dry cask storage is a method for interim storage of spent fuel assemblies which contain fissile isotopes of uranium and plutonium. These can present a proliferation concern and consequently there is a need for non-destructive testing methods to verify a dry cask's contents for proliferation protection. We present an application of adjoint sensitivity analysis and data assimilation to a multigroup diffusion model of dry cask storage. Adjoint sensitivity analysis allows the efficient calculation of sensitivities for use in data assimilation to calibrate imprecisely known parameter values and data consistency tests to detect diversion scenarios. (authors)
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Atmospheric diffusion predictions for the exhaust effluents from the launch of a Titan 3C, December 13, 1973
Results for the predictions with the NASA/MSFC Multilayer Diffusion Model for the dispersive transport of the Titan 3C rocket exhaust effluents for the 1857 EST launch on December 13, 1973, from the Eastern Test Range at Cape Canaveral Air Force Station are presented. An atmospheric assessment is made in support of the joint Marshall Space Flight Center, Langley Research Center, and Kennedy Space Center rocket exhaust prediction and measurement program. The predictions are primarily intended to define a monitoring grid and for a postflight assessment of the field measurements in order to improve diffusion prediction techniques.
Stephens, J. B.↗
A steady-state alignment front in an accretion disk subjected to Lense–Thirring torques
Using only physical mechanisms, i.e., 3D magnetohydrodynamics (MHD) with no phenomenological viscosity, we have simulated the dynamics of a moderately thin accretion disk subject to torques whose radial scaling mimics those produced by lowest-order post-Newtonian gravitomagnetism. In this simulation, we have shown how, in the presence of MHD turbulence, a time-steady transition can be achieved between an inner disk region aligned with the equatorial plane of the central mass’s spin and an outer region orbiting in a different plane. The position of the equilibrium orientation transition is determined by a balance between gravitomagnetic torque and warp-induced inward mixing of misaligned angular momentum from the outer disk. If the mixing is interpreted in terms of diffusive transport, the implied diffusion coefficient is ≃(0.6–0.8)c{sub s}{sup 2}/Ω for sound speed c{sub s} and orbital frequency Ω. This calibration permits estimation of the orientation transition’s equilibrium location given the central mass, its spin parameter, and the disk’s surface density and scaleheight profiles. However, the alignment front overshoots before settling into an equilibrium, signaling that a diffusive model does not fully represent the time-dependent properties of alignment fronts under these conditions. Because the precessional torque on the disk at the alignment front is always comparable to the rate at which misaligned angular momentum is brought inward to the front by warp-driven radial motions, no break forms between the inner and outer portions of the disk in our simulation. Our results also raise questions about the applicability to MHD warped disks of the traditional distinction between “bending wave” and “diffusive” regimes.
79 ASTRONOMY AND ASTROPHYSICS↗
Improved millimeter-wave mixer performance analysis at cryogenic temperatures
The results of a 600-GHz mixer performance analysis using an improved model for computing the Schottky diode capacitance-voltage (C-V) relationship are presented. The computed C-V data for a realistic submillimeter-waver mixer diode are given as a function of physical temperature and compared to the standard analytic expression based on a solution of Poisson's equation. Both C-V relationships are used to predict the performance of an ideally terminated 600 GHz mixer operating at 300, 140, 80, and 30 K. It is shown that the drift-diffusion model more accurately describes the mixer performance when the physical temperature is reduced below roughly 100 K.
Siegel, Peter H.↗
Plasma-droplet interaction study to assess transport limitations and the role of • OH, O • ,H • ,O 2 (a 1 Δ g ),O 3 , He(2 3 S) and Ar(1s 5 ) in formate decomposition
Plasmas interacting with liquid microdroplets are gaining momentum due to their ability to significantly enhance the reactivity transfer from the gas phase plasma to the liquid. This is, for example, critically important for efficiently decomposing organic pollutants in water. In this contribution, the role of •OH as well as non-•OH-driven chemistry initiated by the activation of small water microdroplets in a controlled environment by diffuse RF glow discharge in He with different gas admixtures (Ar, O 2 and humidified He) at atmospheric pressure is quantified. The effect of short-lived radicals such as O• and H• atoms, singlet delta oxygen (O 2 (a 1 Δ g )), O 3 and metastable atoms of He and Ar, besides •OH radicals, on the decomposition of formate dissolved in droplets was analyzed using detailed plasma diagnostics, droplet characterization and ex situ chemical analysis of the treated droplets. The formate decomposition increased with increasing droplet residence time in the plasma, with ~70% decomposition occurring within ~15 ms of the plasma treatment time. The formate oxidation in the droplets is shown to be limited by the gas phase •OH flux at lower H 2 O concentrations with a significant enhancement in the formate decomposition at the lowest water concentration, attributed to e – /ion-induced reactions. However, the oxidation is diffusion limited in the liquid phase at higher gaseous •OH concentrations. Here, the formate decomposition in He/O 2 plasma was similar, although with an order of magnitude higher O• radical density than the •OH density in the corresponding He/H 2 O plasma. Using a one-dimensional reaction–diffusion model, we showed that O 2 (a 1 Δ g ) and O 3 did not play a significant role and the decomposition was due to O•, and possibly •OH generated in the vapor containing droplet-plasma boundary layer.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
High ionisation fraction plasmas in a low temperature, multidipole cusp plasma
The depletion of neutral helium atoms has been studied in an unmagnetised spherical plasma created by DC discharge in a multidipole confinement field. Knowing the neutral density profile is critical to predicting the equilibrium flow of such plasmas. A model of the emissivity due to electron-impact excitation of neutral atoms in the plasma has been derived and used to fit radiance measurements of several neutral transitions to extract the radial profile of neutral density for plasmas of varying temperature and density. We report a depletion of the core neutral density varying between negligible levels to 80 % of the edge neutral density depending on the input power and fuelling. The corresponding ionisation fraction varies between 30–80 % in the plasma core. A simple neutral diffusion model is sufficient to describe the shape of neutral density profile implied by the radiance measurements. We have used the measurements to include a drag force due to neutral charge-exchange collisions in simulations of driven plasma flow. The simulation predicts a better fit to Mach probe flow measurements when this neutral drag is accounted for. This study shows that accounting for a realistic neutral profile is important to predict the plasma flow geometry and its magnetohydrodynamics (MHD) stability.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Simultaneous event-specific estimates of transport, loss, and source rates for relativistic outer radiation belt electrons: Event-Specific 1-D Modeling
The most significant unknown regarding relativistic electrons in Earth’s outer Van Allen radiation belt is the relative contribution of loss, transport, and acceleration processes within the inner magnetosphere. Detangling each individual process is critical to improve the understanding of radiation belt dynamics, but determining a single component is challenging due to sparse measurements in diverse spatial and temporal regimes. However, there are currently an unprecedented number of spacecraft taking measurements that sample different regions of the inner magnetosphere. With the increasing number of varied observational platforms, system dynamics can begin to be unraveled. In this work, we employ in-situ measurements during the 13-14 January 2013 enhancement event to isolate transport, loss, and source dynamics in a one dimensional radial diffusion model. We then validate the results by comparing them to Van Allen Probes and THEMIS observations, indicating that the three terms have been accurately and individually quantified for the event. Finally, a direct comparison is performed between the model containing event-specific terms and various models containing terms parameterized by geomagnetic index. Models using a simple 3/Kp loss timescale show deviation from the event specific model of nearly two orders of magnitude within 72 hours of the enhancement event. However, models using alternative loss timescales closely resemble the event specific model.
79 ASTRONOMY AND ASTROPHYSICS↗
Dynamics of gradient formation by intracellular shuttling
A number of important cellular functions rely on the formation of intracellular protein concentration gradients. Experimental studies discovered a number of mechanisms for the formation of such gradients. One of the mechanisms relies on the intracellular shuttling of a protein that interconverts between the two states with different diffusivities, under the action of two enzymes, one of which is localized to the plasma membrane, whereas the second is uniformly distributed in the cytoplasm. Recent work reported an analytical solution for the steady state gradient in this mechanism, obtained in the framework of a one-dimensional reaction-diffusion model. Here, we study the dynamics in this model and derive analytical expressions for the Laplace transforms of the time-dependent concentration profiles in terms of elementary transcendental functions. Inverting these transforms numerically, one can obtain time-dependent concentration profiles of the two forms of the protein.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Molecular dynamics studies of simple membrane-water interfaces: Structure and functions in the beginnings of cellular life
Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience 'interfacial resistance' to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.
Pohorille, Andrew↗
Final-stage densification kinetics of direct current–sinteredZrB2
Final-stage sintering was analyzed for nominally phase pure zirconium diboride synthesized by borothermal reduction of high-purity ZrO2. Analysis was conducted on ZrB2 ceramics with relative densities greater than 90% using the Nabarro–Herring stress–directed vacancy diffusion model. Temperatures of 1900°C or above and an applied uniaxial pressure of 50 MPa were required to fully densify ZrB2 ceramics by direct current sintering. Ram travel data were collected and used to determine the relative density of the specimens during sintering. Specimens sintered between 1900 and 2100°C achieved relative densities greater than 97%, whereas specimens sintered below 1900°C failed to reach the final stage of sintering. The average grain size ranged from 1.0 to 14.7 μm. The activation energy was calculated from the slope of an Arrhenius plot that used the Kalish equation. The activation energy was 162 ± 34 kJ/mol, which is consistent with the activation energy for dislocation movement in ZrB2. The diffusion coefficients for dislocation motion that controls densification were 5.1 × 10−6 cm2/s at 1900°C and 5.1 × 10−5 cm2/s at 2100°C, as calculated from activation energy and average grain sizes. This study provides evidence that the dominant mechanism for final-stage sintering of ZrB2 ceramics is dislocation motion.
36 MATERIALS SCIENCE↗
An asymptotically compatible approach for Neumann-type boundary condition on nonlocal problems
In this paper we consider 2D nonlocal diffusion models with a finite nonlocal horizon parameter δ characterizing the range of nonlocal interactions, and consider the treatment of Neumann-like boundary conditions that have proven challenging for discretizations of nonlocal models. We propose a new generalization of classical local Neumann conditions by converting the local flux to a correction term in the nonlocal model, which provides an estimate for the nonlocal interactions of each point with points outside the domain. While existing 2D nonlocal flux boundary conditions have been shown to exhibit at most first order convergence to the local counter part as δ → 0, the proposed Neumann-type boundary formulation recovers the local case as O(δ 2 ) in the L∞(Ω) norm, which is optimal considering the O(δ 2 ) convergence of the nonlocal equation to its local limit away from the boundary. We analyze the application of this new boundary treatment to the nonlocal diffusion problem, and present conditions under which the solution of the nonlocal boundary value problem converges to the solution of the corresponding local Neumann problem as the horizon is reduced. To demonstrate the applicability of this nonlocal flux boundary condition to more complicated scenarios, we extend the approach to less regular domains, numerically verifying that we preserve second-order convergence for non-convex domains with corners. Finally, based on the new formulation for nonlocal boundary condition, we develop an asymptotically compatible meshfree discretization, obtaining a solution to the nonlocal diffusion equation with mixed boundary conditions that converges with O(δ 2 ) convergence.
97 MATHEMATICS AND COMPUTING↗
BD-22deg3467, a DAO-type Star Exciting the Nebula Abell 35
Spectral analyses of hot, compact stars with non-local thermodynamical equilibrium (NLTE) model-atmosphere techniques allow the precise determination of photospheric parameters such as the effective temperature (T(sub eff)), the surface gravity (log g), and the chemical composition. The derived photospheric metal abundances are crucial constraints for stellar evolutionary theory. Aims. Previous spectral analyses of the exciting star of the nebula A35, BD-22deg3467, were based on He+C+N+O+Si+Fe models only. For our analysis, we use state-of-the-art fully metal-line blanketed NLTE model atmospheres that consider opacities of 23 elements from hydrogen to nickel. We aim to identify all observed lines in the ultraviolet (UV) spectrum of BD-22deg3467 and to determine the abundances of the respective species precisely. Methods. For the analysis of high-resolution and high signal-to-noise ratio (S/N) far-ultraviolet (FUSE) and UV (HST/STIS) observations, we combined stellar-atmosphere models and interstellar line-absorption models to fully reproduce the entire observed UV spectrum. Results. The best agreement with the UV observation of BD-22deg3467 is achieved at T(sub eff) = 80 +/- 10 kK and log g = 7.2 +/- 0.3. While T(sub eff) of previous analyses is verified, log g is significantly lower. We re-analyzed lines of silicon and iron (1/100 and about solar abundances, respectively) and for the first time in this star identified argon, chromium, manganese, cobalt, and nickel and determined abundances of 12, 70, 35, 150, and 5 times solar, respectively. Our results partially agree with predictions of diffusion models for DA-type white dwarfs. A combination of photospheric and interstellar line-absorption models reproduces more than 90% of the observed absorption features. The stellar mass is M approx. 0.48 Solar Mass. Conclusions. BD.22.3467 may not have been massive enough to ascend the asymptotic giant branch and may have evolved directly from the extended horizontal branch to the white dwarf state. This would explain why it is not surrounded by a planetary nebula. However, the star, ionizes the ambient interstellar matter, mimicking a planetary nebula.
Ziegler, M.↗
Joining X-Ray to Lensing: An Accurate Combined Analysis of MACS J0416.1–2403
We present a novel approach for a combined analysis of X-ray and gravitational lensing data and apply this technique to the merging galaxy cluster MACS J0416.1–2403. The method exploits the information on the intracluster gas distribution that comes from a fit of the X-ray surface brightness and then includes the hot gas as a fixed mass component in the strong-lensing analysis. With our new technique, we can separate the collisional from the collision-less diffuse mass components, thus obtaining a more accurate reconstruction of the dark matter distribution in the core of a cluster. We introduce an analytical description of the X-ray emission coming from a set of dual pseudo-isothermal elliptical mass distributions, which can be directly used in most lensing softwares. By combining Chandra observations with Hubble Frontier Fields imaging and Multi Unit Spectroscopic Explorer spectroscopy in MACS J0416.1–2403, we measure a projected gas-to-total mass fraction of approximately 10% at 350 kpc from the cluster center. Compared to the results of a more traditional cluster mass model (diffuse halos plus member galaxies), we find a significant difference in the cumulative projected mass profile of the dark matter component and that the dark matter over total mass fraction is almost constant, out to more than 350 kpc. In the coming era of large surveys, these results show the need of multiprobe analyses for detailed dark matter studies in galaxy clusters.
79 ASTRONOMY AND ASTROPHYSICS↗