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DOE OSTI2023

Efficient Reformulation of Linear and Nonlinear Solid-Phase Diffusion in Lithium-ion Battery Models using Symmetric Polynomials: Mass Conservation and Computational Efficiency

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms, along with suitable discretization or approximations for the solid-phase diffusion equation. The solid-phase diffusion equation represents the main computational burden for typical pseudo-2-dimensional (p2D) models since these equations in the pseudo r -dimension must be solved at each point in the computational grid. This substantially increases the complexity of the model as well as the computational time. Traditional approaches towards simplifying solid-phase diffusion possess certain significant limitations, especially in modeling emerging electrode materials which involve phase changes and variable diffusivities. A computationally efficient representation for solid-phase diffusion is discussed in this paper based on symmetric polynomials using Orthogonal Collocation and Galerkin formulation (weak form). A systematic approach is provided to increase the accuracy of the approximation (p form in finite element methods) to enable efficient simulation with a minimal number of semi-discretized equations, ensuring mass conservation even for non-linear diffusion problems involving variable diffusivities. These methods are then demonstrated by incorporation into the full p2D model, illustrating their advantages in simulating high C-rates and short-time dynamic operation of Lithium-ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2024

Chemically Amplified, Dry-Develop Poly(aldehyde) Photoresist

The catalytic decomposition of poly(phthalaldehyde) with a photoacid generator can be used as dry-develop photoresist, where the exposed film depolymerizes into small molecules to allow the development of features via controlled vaporization. Higher temperatures enabled shorter dry-development times, but also promoted faster photoacid diffusion that compromised pattern fidelity. Trihexylamine was used as a base quencher to counteract acid diffusion in a phthalaldehyde-propanal co-polymer photoresist. The propanal co-monomer in the polymer improves the vaporization rate because it has a higher vapor pressure than phthalaldehyde. Addition of the base quencher was found to improve the contrast, pattern fidelity, and ease-of-handling of the dry-develop resist in a direct-write UV lithography tool. The dry-development of 4 μ m features was achieved with no appreciable residue. For large area features, a spatially variable exposure method was used to direct the residue away from the exposed area. The gradient exposure method was used to produce 100 μ m features. Plasma etching after dry-development was also used to achieve residue-free dry-developed patterns. These results show the benefits of incorporating base additives into a dry-develop depolymerizable resist system and highlight the need for addressing residue formation.

Materials Science↗

DOE OSTI2023

Elastic Flow Modeling for Hydropower Digital Twins

This report details the elastic, unsteady, one-dimensional flow equations that are used to model flow through a penstock in a hydropower facility. The elastic flow model is accurate even in cases of fast transients, long penstock length, and high gravitation head. The compressibility of the water and elasticity of the pipe walls are explicitly accounted for in the developed models so that the water hammer phenomena can be accurately captured. The elastic flow model is coupled to a mechanistic turbine model to resolve the dynamic feedbacks between the elastic water column and the turbine rotation rate. A finite volume method is employed to solve the governing equations, and the method is shown to have low numerical diffusion in sharp gradient phenomena, such as those encountered when simulating water hammer. The method is applied to single dimensional linear advection benchmark problem and numerical results are compared with analytic results. This is followed on by an application to a full hydropower system with a coupled turbine. The elastic flow model results are compared against an inelastic model.

13 HYDRO ENERGY↗

DOE OSTI2021

A Flow Rate Dependent 1D Model for Thermally Stratified Hot-Water Energy Storage

Stratified tank models are used to simulate thermal storage in applications such as residential or commercial hot-water storage tanks, chilled-water storage tanks, and solar thermal systems. The energy efficiency of these applications relates to the system components and the level of stratification maintained during various flow events in the tank. One-dimensional (1D) models are used in building energy simulations because of the short computation time but often do not include flow-rate dependent mixing. The accuracy of 1D models for plug flow, plug flow with axial conduction, and two convection eddy-diffusivity models were compared with experimental data sets for discharging a 50-gal residential tank and recharging the tank with hot water from an external hot-water source. A minimum and maximum relationship for the eddy diffusivity factor were found at Re <2100 and >10,000 for recirculation of hot water to the top of the tank and vertical tubes inletting cold water at the bottom. The root mean square error decreased from >4 °C to near 2 °C when considering flow-based mixing models during heating, while the exponential decay of the eddy diffusion results in a root mean square error reduction of 1 °C for cone-shaped diffusers that begin to relaminarize flow at the inlet.

1D flow model↗

DOE OSTI2025

Enhancing lifetime, forecasting, and economic benefits of photovoltaic technologies undergoing UV-induced degradation with optical filtering

Ultraviolet-induced degradation (UV-ID) of various PV cell types was analyzed under optical UV filters with different cutoff wavelengths. Cell types studied included interdigitated back contact (IBC), passivated emitter and rear totally diffused (PERT), and heterojunction technology (HJT) based on crystalline Si (c-Si), and metal halide perovskite (MHP) cells. Analyzing degradation rates in two distinct regimes proved beneficial for all cell types. We used empirical linearizing functions ln(t) for c-Si technologies and 2 √t for MHP samples where t is time. These were applied to extrapolate UV-induced degradation over the lifetime of PV modules under various levels of optical UV filtering and used to predict the relative economic benefits for PV power plants. Degradation rates for all technologies were generally faster under the long pass optical filters having shorter cutoff wavelengths transmitting more UV irradiation and at elevated temperatures when testing MHP samples in the range between 60 °C and 90 °C.

14 SOLAR ENERGY↗

DOE OSTI2025

Constructing Co Cluster Sites for Selective CO 2 Hydrogenation via Phase Segregation from Co-Doped TiO 2 Nanocrystals

This article presents a Co phase segregation strategy for creating stable Co cluster catalytic sites on TiO 2 , enabling selective CO 2 hydrogenation to CO. Through oxidative calcination, pre-synthesized Co-doped brookite TiO 2 nanorods transform into a mixed TiO 2 phase, leading to the phase segregation of Co species. The resulting Co clusters, stabilized by strong Co-TiO 2 interactions during reductive CO 2 hydrogenation, effectively suppress the formation of larger nanoparticles. The undercoordinated sites of these clusters promote a high CO production rate with near-unit selectivity, contrasting with Co nanoparticles, which favor CH 4 formation under identical conditions. In-situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) analysis indicates that the weakened CO adsorption on Co clusters is key to their enhanced CO selectivity, highlighting this method as a promising approach for efficient CO 2 utilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1976

Theoretical study of reactive and nonreactive turbulent coaxial jets

The hydrodynamic properties and the reaction kinetics of axisymmetric coaxial turbulent jets having steady mean quantities are investigated. From the analysis, limited to free turbulent boundary layer mixing of such jets, it is found that the two-equation model of turbulence is adequate for most nonreactive flows. For the reactive flows, where an allowance must be made for second order correlations of concentration fluctuations in the finite rate chemistry for initially inhomogeneous mixture, an equation similar to the concentration fluctuation equation of a related model is suggested. For diffusion limited reactions, the eddy breakup model based on concentration fluctuations is found satisfactory and simple to use. The theoretical results obtained from these various models are compared with some of the available experimental data.

Gupta, R. N.↗

NASA NTRS1979

Atomic to molecular hydrogen transition in interstellar clouds

The photodestruction of molecular hydrogen is reexamined in the context of recent observational data. Improvements in the theory of radiation transfer are made by using a more accurate self-shielding integral, treating anisotropic scattering by dust grains, and including photodissociation from excited rotational states. The total column density of hydrogen required to obtain 10% conversion decreases with a parameter, epsilon, the ratio of the formation rate to the destruction rate, as epsilon to the -m power, with m in the range 1.4-1.6. Satisfactory agreement with the data for thicker diffuse clouds is obtained for epsilon of about 0.00006.

Federman, S. R.↗

NASA NTRS1982

Starprobe - The science opportunities

The scientific objectives of the NASA Starprobe mission for an unmanned spacecraft to pass within three solar radii of the sun's surface are reviewed. Fundamental observations of gravitation, relativity, and factors related to the solar interior, measurements of the static and dynamic electromagnetic fields and the particle populations close to the sun, and observations of the solar atmosphere from the photosphere to the corona with high spatial resolution would be possible with the Starprobe. A determination of the quadrupole coefficient in the expansion of the gravitational potential field of the sun is noted to be possible by measuring the departure from a Keplerian orbit of the Starprobe as it passes perihelion, yielding data on the rate of revolution of the interior of the sun. Further information on shock acceleration, energy losses, radio bursts, interplanetary propagation, and diffusion will be available at 10-60 solar radii.

Underwood, J. H.↗

NASA NTRS1985

CNO abundances resulting from diffusion in accreting nova progenitors

The configurations of potential nova progenitors at the onset of a thermonuclear runaway (TNR) are obtained by evolving a series of white dwarf (WD) models through the quasi-static accretion phase preceding the TNR. Special attention is paid to the effect of diffusion on composition profiles. The initial parameters of the accretion phase are the WD mass, the WD luminosity, and the accretion rate. They lead to a wide range of combinations of accreted mass and heavy element content of the envelope Z(env). It is found that the WD mass is the most important parameter in determining the accreted mass. A lower limit exists for the mass of a WD capable of producing a nova-like outburst which decreases with decreasing WD mass. There is a strong correlation between the accretion rate and Z(env), higher Z(env) values resulting from lower accretion rates. Changes in WD luminosity have no dramatic effect on the outcome of the accretion phase.

Kovetz, A.↗

NASA NTRS1986

Relativistic dispersion modifications to the cyclotron maser theory of planetary radio emissions

The effects of relativistic dispersion on the electron-cyclotron maser instability are investigated by linear theory, electromagnetic particle simulation, and quasilinear theory. When vsq/csq greater than or = omega pesq/Omega sq for the energetic electrons, the instability is localized just below k c/Omega e = 1, and the growth rate is strongly peaked for emission at 90 deg to the magnetic field. Saturation of the instability is due to perpendicular diffusion in momentum space, and the saturation level increases as omega pe/Omega e is decreased. Applications of the maser instability to the generation of the Earth's auroral kilometric radiation are discussed.

Pritchett, P. L.↗

NASA NTRS1986

The propagation of solar flare particles in a coronal loop

A time-dependent diffusion equation with velocity-dependent diffusion and energy-loss coefficients was solved for the case where energetic solar particles are injected into a coronal loop and then diffuse out the ends of the loop into the lower corona/chromosphere. The solution yields for the case of relativistic electrons, precipitation rates and populations which are necessary for calculating thick and thin target X-ray emission. It follows that the thick target emission is necessarily delayed with respect to the particle acceleration on injection by more than the mere travel time of the particle over the loop length. In addition the time-dependent electron population at the top of the loop is calculated. This is useful in estimating the resulting micron-wave emission. The results show relative timing differences in the different emission processes which are functions of particle species, energy and the point of injection of the particles into the loop. Equivalent quantities are calculated for non-relativistic protons.

Ryan, J. M.↗

NASA NTRS1988

Electrochemical Growth Of Crystals In Gels

Nucleation and growth rates readily controlled. Technique developed to grow crystals by controlling rate of transfer of one component into crystallization volume. Method involves electrochemically controlled generation of one of precipitation species, coupled with diffusion barrier. New procedure, developed in connection with formation of lead tin telluride by reaction in gels of metal ions with telluride ions.

Barber, Patrick G.↗

NASA NTRS1989

Triton - Stratospheric molecules and organic sediments

Continuous-flow plasma discharge techniques show production rates of hydrocarbons and nitriles in N2 + CH4 atmospheres appropriate to the stratosphere of Titan, and indicate that a simple eddy diffusion model together with the observed electron flux quantitatively matches the Voyager IRIS observations for all the hydrocarbons, except for the simplest ones. Charged particle chemistry is very important in Triton's stratosphere. In the more CH4-rich case of Titan, many hydrocarbons and nitriles are produced in high yield. If N2 is present, the CH4 fraction is low, but hydrocarbons and nitriles are produced in fair yield, abundances of HCN and C2H2 in Triton's stratosphere exceed 10 to the 19th molecules/sq cm per sec, and NCCN, C3H4, and other species are predicted to be present. These molecules may be detected by IRIS if the stratosphere is as warm as expected. Both organic haze and condensed gases will provide a substantial UV and visible opacity in Triton's atmosphere.

Thompson, W. Reid↗

NASA NTRS1989

Numerical simulations in combustion

This paper reviews numerical simulations in reacting flows in general and combustion phenomena in particular. It is shown that use of implicit schemes and/or adaptive mesh strategies can improve convergence, stability, and accuracy of the solution. Difficulties increase as turbulence and multidimensions are considered, particularly when finite-rate chemistry governs the given combustion problem. Particular attention is given to the areas of solid-propellant combustion dynamics, turbulent diffusion flames, and spray droplet vaporization.

Chung, T. J.↗

NASA NTRS1989

Direct numerical simulations of transition in a compressible wake

Direct numerical simulations of a compressible wake are performed to determine the sensitivity of large-scale motions to initial phase lags between the most unstable two-dimensional wave and a pair of oblique waves, and to determine the effect of Mach number on the development of three-dimensional motions. The vorticity dynamics of the flow are studied, and it is determined that, depending upon the initial phase lag, the interaction of the streamwise vorticity with the spanwise vortices may result in the formation of closed vortex loops, or in the removal of streamwise vorticity from the saddle region between the spanwise vortices. Due to lower growth rates experienced at high Mach numbers, the roll-up process is delayed, and the resultant nonlinear motions are much more diffuse.

Chen, Jacqueline H.↗

NASA NTRS1992

Upper bounds for convergence rates of vector extrapolation methods on linear systems with initial iterations

The application of the minimal polynomial extrapolation (MPE) and the reduced rank extrapolation (RRE) to a vector sequence obtained by the linear iterative technique x(sub j) + 1 = Ax(sub j) = b,j = 1,2,..., is considered. Both methods produce a two dimensional array of approximations s(sub n,k) to the solution of the system (I - A)x = b. Here, s(sub n,k) is obtained from the vectors x(sub j), n is less than or equal to j is less than or equal to n + k + 1. It was observed in an earlier publication by the first author that the sequence s(sub n,k), k = 1,2,..., for n greater than 0, but fixed, possesses better convergence properties than the sequence s(sub 0,k), k = 1,2,.... A detailed theoretical explanation for this phenomenon is provided in the present work. This explanation is heavily based on approximations by incomplete polynomials. It is demonstrated by numerical examples when the matrix A is sparse that cycling with s(sub n,k) for n greater than 0, but fixed, produces better convergence rates and costs less computationally than cycling with s(sub 0,k). It is also illustrated numerically with a convection-diffusion problem that the former may produce excellent results where the latter may fail completely. As has been shown in an earlier publication, the results produced by s(sub 0,k) are identical to the corresponding results obtained by applying the Arnoldi method or generalized minimal residual scheme (GMRES) to the system (I - A)x = b.

Sidi, Avram↗

NASA NTRS1999

MRI Measurements and Granular Dynamics Simulation of Segregation of Granular Mixture

A counter intuitive axial segregation phenomenon in a rotating horizontal cylinder has recently captured attention of many researchers in different disciplines. There is a growing consensus that the interplay between the particle dynamics and the evolution of the internal structure during the segregation process must be carefully investigated. Magnetic resonance imaging (MRI) has been used to non-invasively obtain much needed dynamic/static information such as velocity and concentration profiles, and it has proven to be capable of depicting the evolution of segregation processes. Segregation in a rotating cylinder involves two processes: the first is to transport small particles in the radial direction to form a radial core, and the second is to transform the radial core into axially segregated bands. Percolation and/or "stopping" have been proposed as mechanisms for the radial segregation. As to mechanisms for axial band formation, much less is known. The difference in the dynamic angle of repose has been proposed to segregate different components in the axial direction. Recently, Hill and Kakalios have reported that particles mix or demix depending upon the competition between diffusion and preferential drift whose order can be determined by the dynamic angle of repose through the adjustment of the rotation rate. We claim that the dynamic angle of repose could be one of the causes, however, it fails to offer reasonable explanations for certain aspects of the axial migration. For example, we always observe that the radial segregation precedes the axial segregation and small particles migrate in the radial direction to form an axially extended radial core. It then transforms into axially segregated bands. By definition, the effects of the dynamic angle of repose are restricted near the free surface where the flowing layer is present. However, during the process of transforming from the radially segregated core to axially segregated bands, small particles located in the deep core region, which is untouched by the flowing layer, also completely disappear. Usually, the dynamics angle of repose are uniquely defined for individual species to characterize particle properties, and the dynamic angle of repose thus defined provides little information for the dynamic angle of repose of the mixture since the concentration ratio and the internal packing structure do not remain the same during the segregation processes. Under microgravity environment, the dynamics angle of repose argument does not hold since there is simply no flowing layer to influence/determine the preferred directions of segregation. We have thus designed an experiment so that the effects of the dynamic angle of repose can be minimized by filling the cylinder almost completely full. Small particles still formed a radial core and also migrated to form axial bands. As ground based experiments we have designed and conducted both 2D and 3D segregation experiments. The 2D experiments are performed using a thin cylinder (the gap between two end caps is about 5 mm) filled with different combinations of particles. The 3D experiments are conducted with a long cylinder of its length and diameter of 27cm and 7cm, respectively. Results of 2D experiments indicate that different mechanisms govern particle motion in regions near and far from the axis of rotation. Results of 3D experiments indicate that a series of collapses of microstructures of particle packing (micro-collapses) may be responsible for the creation of voids for small particles to migrate through in the axial direction. We have successfully eliminated the dynamic angle of repose as a cause for segregation, however, by almost completely filling the cylinder with the particles, we have lost an opportunity to investigate a possibility of particle "mobility" being a cause for segregation which requires a flowing surface but not the difference in the angle of repose. This is currently being investigated.

Nakagawa, M.↗