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At least 577 records · Page 32

Lithium-ion battery physics and statistics-based state of health model

A pseudo-2d model using COMSOL Multiphysics® software is developed to simulate performance and performance degradation of Li-ion batteries consisting of layered and olivine cathodes with graphite anode when subjected to peak shaving grid service. Multiple degradation pathways are considered, including solid electrolyte interphase (SEI) formation and breakdown at the anode, cathode dissolution and its synergistic effect on SEI formation at the anode. The model is validated by simulating commercial cylindrical cell performance. A global model is developed to simulate performance across all chemistries, along with individual chemistry models using global model parameters as initial values. There is good agreement between these models for various optimization parameters such as SEI equilibrium potential, cathode dissolution exchange current density, solvent diffusivity in the SEI and SEI ionic conductivity. To circumvent time constraints related to the COMSOL model, a 0d global model is developed which fits data well and provides more clarity on differences in cathode dissolution exchange current density. Again, good agreement for various optimization parameters is obtained among the COMSOL global & individual chemistry models and the 0-d model. The lessons learned from the physics-based model is used to develop a top down statistics-based model using current, voltage and anode volumetric change per mole lithium intercalated, along with their interactions as degradation predictors. This model predicts out of sample degradation for multiple grid services and electric vehicle drive cycle with high accuracy and provides the pathway to develop an efficient battery management system combining machine learning and findings from physics-based computationally intensive algorithms.

Crawford, Aladsair J.↗

Use of experimental separation limits in the theoretical design of V/STOL inlets

Experimental data from several model inlets have been used to generate two parameters which are related to the limit of operation for inlet flow separation. One parameter, called the diffusion ratio, is the ratio of the peak velocity on the inlet surface to the velocity at the diffuser exit and is related to the boundary-layer separation at low throat Mach numbers. The other parameter, the peak Mach number on the inlet surface, is related to the separation at high throat Mach numbers. These parameters are easily calculated from potential flow solutions and thus can be used as a design tool in screening proposed inlet geometries. Any of the geometric design variables can be analyzed by this technique; but, this paper is restricted to the consideration of the internal lip contraction ratio. An illustrative example of an application to an inlet design study for a tilt nacelle VTOL airplane is presented. The study will show what value of contraction ratio is required to meet the operating requirements yet allow the inlet to remain free of separation as indicated by the two separation parameters.

Boles, M. A.↗

Studies of humid continental haze during SPACE

A concept for a solar radiometer network to provide supporting data during the Satellite Preciptiation and Cloud Experiment (SPACE) was developed. Each of the 9 prime and 10 supplementary SPACE ground sites will be equipped with an upward pointing global solar pyranometer. About half of the sites will also be equipped with upward pointing diffuse (shade ring) solar pyranometers, and a downward pointing global albedo pyranometer. These radiometers will be used to monitor the spatial and temporal variability of solar insolation and haze optical depth. The insolation data will ultimately be input to numerical models of the pre-storm and near-storm boundary layer. The optical depth data will be compared with simultaneous measurements from airborne and satellite-based passive visible radiometers and airborne lidars.

Bowdle, D. A.↗

Small-scale physics of the ocean

Observations and theoretical models of small-scale phenomena in the oceans are reviewed, with a focus on progress during the period 1983-1986. Topics examined include surface layers, equatorial turbulence, off-equator mixed layers, the scaling of mixing, turbulence concepts, laboratory results, internal waves and mixing, rings, the nature of the bottom layer, double diffusion and intrusions, salt fingers, and biological interactions. Also discussed are developments in instrumentation (fast sampling profilers with upward-profiling capability, deep profilers, ship-motion correction, horizontal samplers, small submersibles, submarines, towed packages, conductivity sensors, dissolved-oxygen sensors, and acoustic Doppler current profilers) and goals for future research.

Caldwell, Douglas R.↗

A numerical study of scalar gradients in Kelvin-Helmholtz billows

A high resolution numerical technique is used to model the development of a periodically perturbed shear layer imbedded in an initially vertical gradient of a passive scalar. The technique follows the development of the vorticity through an initial linear growth state and well into the nonlinear development of Kelvin-Helmholtz billows, in the zero-viscosity, zero-diffusion limit. The resulting scalar distribution rapidly develops regions of extremely sharp scalar gradients, which wind around the periodically spaced vortical low gradient cores. Vertical cross sections through different parts of the billow structure are presented and compared with rocket measurements of electron density fine structure in the mesosphere. Gradient limits imposed by finite diffusion are calculated, and implications for atmospheric radar observations are discussed.

Parker, J. W.↗

Aerodynamically-driven condensate layer thickness distributions on isothermal cylindrical surfaces

A simple yet rather general mathematical model is presented for predicting the distribution of condensate layer thickness when aerodynamic shear is the dominant mechanism of liquid flow along the surface. The Newtonian condensate film is treated using well-known thin-layer (lubrication theory) approximations, and condensate supply is taken to be the result of either convective diffusion or inertial impaction. Illustrative calculations for a circular cylinder in a crossflow at Re = 100,000 reveal the consequences of alternate condensate arrival mechanisms and the existence of thicker reverse-flow films behind the position of gas boundary-layer separation. The present formulation is readily generalized to include transient liquid layer flows on noncircular objects of variable surface temperature, as encountered in turbine-blade materials testing or operation.

Rosner, D. E.↗

Experimental Measurements of Two-dimensional Planar Propagating Edge Flames

The study of edge flames has received increased attention in recent years. This work reports the results of a recent study into two-dimensional, planar, propagating edge flames that are remote from solid surfaces (called here, free-layer flames, as opposed to layered flames along floors or ceilings). They represent an ideal case of a flame propagating down a flammable plume, or through a flammable layer in microgravity. The results were generated using a new apparatus in which a thin stream of gaseous fuel is injected into a low-speed laminar wind tunnel thereby forming a flammable layer along the centerline. An airfoil-shaped fuel dispenser downstream of the duct inlet issues ethane from a slot in the trailing edge. The air and ethane mix due to mass diffusion while flowing up towards the duct exit, forming a flammable layer with a steep lateral fuel concentration gradient and smaller axial fuel concentration gradient. We characterized the flow and fuel concentration fields in the duct using hot wire anemometer scans, flow visualization using smoke traces, and non-reacting, numerical modeling using COSMOSFloWorks. In the experiment, a hot wire near the exit ignites the ethane air layer, with the flame propagating downwards towards the fuel source. Reported here are tests with the air inlet velocity of 25 cm/s and ethane flows of 967-1299 sccm, which gave conditions ranging from lean to rich along the centerline. In these conditions the flame spreads at a constant rate faster than the laminar burning rate for a premixed ethane air mixture. The flame spread rate increases with increasing transverse fuel gradient (obtained by increasing the fuel flow rate), but appears to reach a maximum. The flow field shows little effect due to the flame approach near the igniter, but shows significant effect, including flow reversal, well ahead of the flame as it approaches the airfoil fuel source.

Villa-Gonzalez, Marcos↗

Analysis and Modeling of a Two-Phase Jet Pump of a Flow Boiling Test Facility for Aerospace Applications

Jet pumps are devices capable of pumping fluids to a higher pressure employing a nozzle/diffuser/mixing chamber combination. A primary fluid is usually allowed to pass through a converging-diverging nozzle where it can accelerate to supersonic speeds at the nozzle exit. The relatively high kinetic energy that the primary fluid possesses at the nozzle exit is accompanied by a low pressure region in order to satisfy Bernoulli's equation. The low pressure region downstream of the nozzle exit permits a secondary fluid to be entrained into and mixed with the primary fluid in a mixing chamber located downstream of the nozzle. Several combinations may exist in terms of the nature of the primary and secondary fluids in so far as whether they are single or two-phase fluids. Depending on this, the jet pump may be classified as gas/gas, gas/liquid, liquid/liquid, two-phase/liquid, or similar combinations. The mixing chamber serves to create a homogeneous single-phase or two-phase mixture which enters a diffuser where the high kinetic energy of the fluid is converted into pressure energy. If the fluid mixture entering the diffuser is in the supersonic flow regime, a normal shock wave usually develops inside the diffuser. If the fluid mixture is one that can easily change phase, a condensation shock would normally develop. Because of the overall rise in pressure in the diffuser as well as the additional rise in pressure across the shock layer, condensation becomes more likely. Associated with the pressure rise across the shock is a velocity reduction from the supersonic to the subsonic range. If the two-phase flow entering the diffuser is predominantly gaseous with liquid droplets suspended in it, it will transform into a predominantly liquid flow containing gaseous bubbles (bubbly flow) somewhere in the diffuser. While past researchers have been able to model the two-phase flow jet pump using the one-dimensional assumption with no shock waves and no phase change, there is no research known to the authors apart from that of Anand (1992) which accounted for condensation shocks. One of the objectives of this research effort is to develop a comprehensive model in which the effects of phase slip and inter-phase heat transfer as well as the wall friction and shock waves are accounted for. While this modeling effort is predominantly analytical in nature and is primarily intended to provide a parametric understanding of the jet pump performance under different operating scenarios, another parallel effort employing a commercial CFD code is also implemented. The latter effort is primarily intended to model an axisymmetric counterpart of the problem in question. The viability of using the CFD code to model a two-phase flow jet pump will be assessed by attempting to recreate some of the existing performance data of similar jet pumps. The code will eventually be used to generate the jet pump performance characteristics of several scenarios involving jet pump geometries as well as flow regimes in order to be able to determine an optimum design which would be suitable for a two-phase flow boiling test facility at NASA-Marshall. Because of the extensive nature of the analytical model developed, the following section will only provide very brief highlights of it, while leaving the details to a more complete report submitted to the NASA colleague. This report will also contain some of the simulation results obtained using the CFD code.

Sherif, S. A.↗

Low-latitude boundary layer near noon: An open field line model

We propose that many features of the cusp and low-latitude boundary layer (LLBL) observed near noon MLT can be explained by interpreting the LLBL as being on open lines with an inner boundary at the separatrix between open and closed magnetic field lines. This interpretation places the poleward boundary of the LLBL and equatorward boundary of the cusp along the field line that bifurcates at the cusp neutral point. The interpretation accounts for the abrupt boundary of magnetosheath particles at the inner edge of the LLBL, a feature that is inconsistent with LLBL formation by diffusion onto closed field lines, and for the distribution of magnetosheath particles appearing more as one continuous region than as two distinct regions across the noon cusp/LLBL boundary. Furthermore, we can explain the existence of energetic radiation belt electrons and protons with differing pitch angle distributions within the LLBL and their abrupt cutoff at the poleward boundary of the LLBL. By modeling the LLBL and cusp region quantitatively, we can account for a hemispherical difference in the location of the equatorial boundary of the cusp that is observed to be dependent on the dipole tilt angle but not on the interplanetary magnetic field (IMF) x component. We also find important variations and hemispherical differences in that the size of the LLBL that should depend strongly upon the x component of the IMF. This prediction is observationally testable. Finally, we find that when the IMF is strongly northward, the LLBL may include a narrow region adjacent to the magnetopause where field lines are detached (i.e., have both ends connected to the IMF).

Lyons, L. R.↗

Mesoscopic analyses of the impact of morphology and operating conditions on the transport resistances in a proton-exchange-membrane fuel-cell catalyst layer

Exploring the origins of local transport resistance and characterizing the oxygen transport resistances in the catalyst layer (RCL) are critical for cost reduction. In this paper, a comprehensive mesoscopic model for simulating coupled transport processes of oxygen and water vapor for different structural parameters under different operating conditions in reconstructed microstructures is proposed. The local transport resistance is calculated after achieving the limiting current density and the effective diffusivity of oxygen. The results demonstrate that RCL increases greatly with decreasing platinum loading (LPt) and the transport resistances in other components of the cell dominate for high-loadings. Both the reduced oxygen permeation coefficient in the ionomer thin-film and the adsorption resistance account for the origins of local transport resistance. The local transport resistance increases with the bare carbon ratio for a constant LPt and Pt/C ratio due to the decreased effective ionomer surface, and increases with the I/C ratio due to the increased ionomer thickness and decreased Knudsen diffusivity. Due to the presence of liquid water, a slight decrease followed by an increase of the local transport resistance versus relative humidity is obtained. The contribution of ionomer thin-films to RCL is more sensitive to liquid saturation compared with that of pores. This journal is

Mu, YT↗

Parametrics on 2D Navier-Stokes analysis of a Mach 2.68 bifurcated rectangular mixed-compression inlet

The supersonic diffuser of a Mach 2.68 bifurcated, rectangular, mixed-compression inlet was analyzed using a two-dimensional (2D) Navier-Stokes flow solver. Parametric studies were performed on turbulence models, computational grids and bleed models. The computer flowfield was substantially different from the original inviscid design, due to interactions of shocks, boundary layers, and bleed. Good agreement with experimental data was obtained in many aspects. Many of the discrepancies were thought to originate primarily from 3D effects. Therefore, a balance should be struck between expending resources on a high fidelity 2D simulation, and the inherent limitations of 2D analysis. The solutions were fairly insensitive to turbulence models, grids and bleed models. Overall, the k-e turbulence model, and the bleed models based on unchoked bleed hole discharge coefficients or uniform velocity are recommended. The 2D Navier-Stokes methods appear to be a useful tool for the design and analysis of supersonic inlets, by providing a higher fidelity simulation of the inlet flowfield than inviscid methods, in a reasonable turnaround time.

Mizukami, M.↗

Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores

Predicting the diffusion coefficient of fluids under nanoconfinement is important for many applications including the extraction of shale gas from kerogen and product turnover in porous catalysts. Due to the large number of important variables, including pore shape and size, fluid temperature and density, and the fluid–wall interaction strength, simulating diffusion coefficients using molecular dynamics (MD) in a systematic study could prove to be prohibitively expensive. Here, we use machine learning models trained on a subset of MD data to predict the self-diffusion coefficients of Lennard-Jones fluids in pores. Our MD data set contains 2280 simulations of ideal slit pore, cylindrical pore, and hexagonal pore geometries. We use the forward feature selection method to determine the most useful features (i.e., descriptors) for developing an artificial neutral network (ANN) model with an emphasis on easily acquired features. Our model shows good predictive ability with a coefficient of determination (i.e., R 2 ) of ~0.99 and a mean squared error of ~2.9 × 10 –5 . Finally, we propose an alteration to our feature set that will allow the ANN model to be applied to nonideal pore geometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Prediction of divertor heat flux width for ITER pre-fusion power operation using BOUT++ transport code

Prediction of divertor heat flux width is performed for the first and the second pre-fusion power operation (PFPO) phases specified in the new ITER research plan using BOUT++ transport code (Li et al 2018 Comput. Phys. Commun.228 69–82). Here the initial plasma profiles inside the separatrix are taken from CORSICA scenario studies. Transport coefficients in transport code are calculated by inverting the plasma profiles inside the separatrix and are assumed to be constants in the scrape-off-layer. An anomalous thermal diffusivity scan is performed with E × B and magnetic drifts. The results in two scenarios identifying two distinct regimes: a drift-dominant regime when diffusivity is smaller than the respective critical thermal diffusivity χ c and a turbulence-dominant regime when diffusivity is larger than it. The Goldston heuristic drift model and the ITPA multi-machine experimental scaling yield a lower limit of the width λ q . From transport simulations, we obtain the critical thermal diffusivity χ c = 0.5 m 2 s –1 for the PFPO-1 scenario with toroidal magnetic field B = 1.77 T and plasma current I p = 5 MA, and χ c = 0.3 m 2 s –1 for the PFPO-2 scenario with toroidal magnetic field B = 2.65 T and plasma current I p = 7.5 MA. Separatrix temperature and collisionality also have a significant impact on the heat flux width in the drift-dominant regime. The investigation clearly yields a scaling for critical thermal diffusivity ${\chi }_{\text{c}}\propto {A}^{1/2}/(Z{\left(1+Z\right)}^{\frac{1}{2}}{B}_{\text{p}}^{2})$ using ITER scenarios with fixed safety factor q 95 , major radius R, aspect ratio R/a, and the separatrix temperature T sep , and establishes the connection with CFETR and C-Mod discharges. This scaling implies that for a given tokamak device with q 95 , R, R/a, and T sep fixed, a reduction of poloidal magnetic field by a factor of 3 leads to a 9 times higher critical value of thermal diffusivity χ c , possibly yielding a transition from turbulence- to drift-dominant regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Extraction Kinetics of Rare Earth Elements from Ion-Adsorbed Underclays

Citric acid has been identified as an environmentally sustainable organic acid capable of leaching up to ~30% of easily accessible REEs from underclay material. An analysis of the leaching profiles was performed to discern the reaction rates, extraction efficiencies, and potential leaching mechanisms of REEs and cations of interest from ion-adsorbed underclays. The initial leaching stage follows a slow intraparticle diffusion mechanism followed by a second stage controlled by a mixed diffusion regime. The leaching profiles of Ca and P were similar to those of REEs, suggesting that REEs are most likely derived from mineral surfaces such as hydroxyapatite or crandallite rather than predominately from underclays. Fitting to a modified diffusion control model found diffusion-controlled leaching to be the primary mechanism whereas non-diffusive mechanisms made up about 22% of the extracted REEs. Gangue cations associated with underclays had less non-diffusive leaching than REE species, indicating that their leaching kinetics may be dominated by diffusion from within the material or potentially from product layer formation. Fitting to Boyd plots further indicated that REEs were leached following intraparticle diffusion control. These results have important implications for the development of more efficient and sustainable methods for extracting REEs or critical minerals from alternative feedstocks.

Prem, Priscilla↗

Decay of the zincate concentration gradient at an alkaline zinc cathode after charging

The study was carried out by observing the decay of the zincate concentration gradient at a horizontal zinc cathode after charging. This decay was found to approximate first order kinetics as expected from a proposed boundary layer model. The decay half life was shown to be a linear function of the thickness of porous zinc deposit on the cathode indicating a very rapid transport of zincate through porous zinc metal. The rapid transport is attributed to an electrochemical mechanism. The data also indicated a relatively sharp transition between the diffusion and convection transport regions. The diffusion of zincate ion through asbestos submerged in alkaline electrolyte was shown to be comparable with that predicted from the bulk diffusion coefficient of the zincate ion in alkali.

Kautz, H. E.↗

Convective diffusion in protein crystal growth

A protein crystal modeled as a flat plate suspended in the parent solution, with the normal to the largest face perpendicular to gravity and the protein concentration in the solution adjacent to the plate taken to be the equilibrium solubility, is studied. The Navier-Stokes equation and the equation for convective diffusion in the boundary layer next to the plate are solved to calculate the flow velocity and the protein mass flux. The local rate of growth of the plate is shown to vary significantly with depth due to the convection. For an aqueous solution of lysozyme at a concentration of 40 mg/ml, the boundary layer at the top of a 1-mm-high crystal has a thickness of 80 microns at 1 g, and 2570 microns at 10 to the -6th g.

Baird, J. K.↗

Grazing Incidence Wide-Angle X-ray Scattering of Water Adsorption in Polyamide Barrier Layers of Reverse Osmosis Membranes

To understand the relationship between the intermolecular structure of aromatic polyamide (PA) scaffold and the water molecules in the barrier layers of reverse osmosis (RO) membranes, a grazing incidence wide-angle X-ray scattering (GIWAXS) study was carried out on freestanding PA thin films at varying relative humidity (RH) conditions. The scattering results were analyzed by an interference scattering model, containing a phase factor between a PA chain and an adsorbed water molecule. This model yielded good fits to the GIWAXS profiles where the water adsorption was found to vary linearly with RH. Atomistic molecular dynamics (MD) simulations were also performed to complement the experimental study. Furthermore, the simulations revealed that a rapid condensation layer initially formed on the PA film surface, followed by the slow water molecule diffusion inside the PA membrane. Sparse adsorbed water, isolated in subnanopores of the PA film adjacent to the polar atoms, even in very low quantities, modifies the X-ray scattering. Atomistic simulations at the microscopic scale provide partial support for several X-ray scattering findings.

36 MATERIALS SCIENCE↗

Tools for Assessing Performance (TAP) Project: FY2023 Quarter 2 Report

LANL personnel presented TAP-sponsored work at the 103 rd Annual Meeting of the American Meteorological Society, which was held in Denver, CO in January 2023. There were four different presentations related to TAP-sponsored work that were given by LANL staff and studentsat this meeting: (1) Gloeckler, T., M. Nelson, H. Shah, M. Deshler, L. Wedell, R. Linn, N. Duboc, S. Pol, P. Bieringer, A. Annunzio, B. Martin, and H. Tinnesand, 2023. Testing Validity and Limitations of a Low-Order Diffusive Wake Model. 15 th Symposium on the Urban Environment, January 8-12, 2023, Denver, CO, U.S.A. (2) Nelson, M., H. Shah, T. Gloeckler, M. Deshler, L. Wedell, A. Ortega, R. Linn, N. Duboc, P. Conry, S. Pol, and H. Tinnesand, 2023. The Isolated Building Wake Experiment. Paper 1A.1. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023. Denver, CO, U.S.A. (3) Shah, H., M. Nelson, S. Pol, R. Linn, N. Duboc, and H. Tinnesand, 2023. Detailed Measurement of a Building Wake Under Real-World Atmospheric Conditions. Poster 102. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023, Denver, CO, U.S.A. (4) Wedell, L., M. Nelson, H. Shah, T. Gloeckler, M. Deshler, R. Linn, S. Pol, H. Tinnesand, 2023. The Isolated Building Wake Experiment: Using a Rotating Building to Mulitply the Number of Wake Measurement Locations without Moving the Instruments. Paper 1A.4A. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023, Denver, CO, U.S.A.

54 ENVIRONMENTAL SCIENCES↗