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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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At least 343 records · Page 19

Diffusion Characteristics of Upwind Schemes on Unstructured Triangulations

The diffusive characteristics of two upwind schemes, multi-dimensional fluctuation splitting and dimensionally-split finite volume, are compared for scalar advection-diffusion problems. Algorithms for the two schemes are developed for node-based data representation on median-dual meshes associated with unstructured triangulations in two spatial dimensions. Four model equations are considered: linear advection, non-linear advection, diffusion, and advection-diffusion. Modular coding is employed to isolate the effects of the two approaches for upwind flux evaluation, allowing for head-to-head accuracy and efficiency comparisons. Both the stability of compressive limiters and the amount of artificial diffusion generated by the schemes is found to be grid-orientation dependent, with the fluctuation splitting scheme producing less artificial diffusion than the dimensionally-split finite volume scheme. Convergence rates are compared for the combined advection-diffusion problem, with a speedup of 2-3 seen for fluctuation splitting versus finite volume when solved on the same mesh. However, accurate solutions to problems with small diffusion coefficients can be achieved on coarser meshes using fluctuation splitting rather than finite volume, so that when comparing convergence rates to reach a given accuracy, fluctuation splitting shows a 20-25 speedup over finite volume.

Wood, William A.↗

A theoretical analysis of steady-state charge collection in simple diodes under high-injection conditions

A previous rigorous mathematical analysis of drift-diffusion equations was used to investigate collected charge in a simple reverse-biased p-n junction diode exposed to an ionization source that liberates carriers (electron-hole pairs) in a quasi-neutral region within the diode. Each of two simple models was found to agree with the more rigorous analysis when carrier liberation is sufficiently intense. One is the sensitive volume (SV) model, and the other was called “ambipolar diffusion with a cutoff” (ADC). The earlier rigorous analysis was worked out in detail only for a localized source, i.e., a point source of carrier liberation, so it was able to validate the applicability of each simple model only for that case. The present paper treats an arbitrary spatial distribution of carrier generation and concludes that the ADC model remains valid for this more general case, but the SV model does

Edmonds, Larry D.↗

Bridging the time scale in exascale computing of chemical systems (Final Technical Report)

This report summarizes the work carried out with support of the United States Department of Energy under Award DE-SC0019441. The theme of this project was to develop and apply methods that allowed for the acceleration of atomistic calculations, particularly in challenging areas such as multiphase systems, electrified interfaces, uncertainty estimation, and applications requiring chemical accuracy, which tend to be applications where simulation time is severely bottlenecked by the computational time requirements. Much of the focus was on the application of emerging machine-learning methodologies, although a wide range of methodologies were employed. This report has two major sections. The first focuses on the methodological advances themselves. Within this part, we report a number of major advances, a few examples of which are described here. We report the first machine-learning scheme for the acceleration of electronically grand-canonical calculations (that is, those applicable to electrochemistry). We report new methods of performing transfer learning, in which physics-based priors can be used to provide predictions, often with uncertainty estimates, of images well outside of training sets; we also offer ways to fine-tune these transfer-learning models. We provide a new systematic means to generate and apply minimal training data sets to very large (10,000’s of atoms) systems, with only small training sets appropriate for electronic structure. We developed new methodologies to integrate surface vibrations into surface adsorption calculations. We made advances to the applicability of diffusion Monte Carlo methods to allow (learned) force prediction, finite-size error correction, and force-free means of searching for transition states. We integrated machine-learned atomistic predictions into mechanism generation codes. Additionally, we released new software including AmpTorch, a modernized version of our original atomistic machine-learning code Amp. The second part of this report focuses on the scientific applications that accompanied, and were often enabled by, the methodological advances described earlier. A few examples follow, but full details are in the individual chapters of the report. For example, we developed a general theory of phonon-induced friction on molecular adsorbates. We showed fundamentally how solvent influences the adsorption and desorption process and how it differs from the processes typically involved at the solid–gas interface, making aqueous-phase and electrocatalysis different from traditional thermocatalysis. We examined how metal–insulator and magnetic transitions can be probed, and accelerated exciton dynamics via Frenkel Hamiltonian parameters. We showed that the nearsighted force-training approach, developed within this project, can predict both the stability and reactivity of large nanoparticles, and can also lead to insights on catalyst coverage on binding energies and entropies. These applied studies, which generally integrated with our method development, allowed us to push forward the theoretical understanding of several reaction classes.

08 HYDROGEN↗

On the Ordering Mechanism of Cu + in 2D van der Waals Multiferroic CuCrP 2 S 6

CuCrP 2 S 6 is a van der Waals multiferroic where the tunable Cu + sublattice underpins its exceptional ferroelectric and electronic switching properties. Yet, the microscopic mechanism governing Cu + ordering has remained elusive. Here, we combine single-crystal X-ray and neutron diffraction with pair distribution function analysis to uncover a temperature-driven evolution of Cu + ordering, giving rise to an incommensurate quasi-antipolar phase between the paraelectric and antiferroelectric states. The modulation originates from correlated Cu + occupancy redistribution coupled to breathing distortion of surrounding S 3 triangles, establishing a symmetry-adapted lattice distortion mode. Diffuse scattering persisting over 35 K above the transition confirms that the structural instability follows an order-disorder mechanism. The spontaneous off-centering of Cu + positions CuCrP 2 S 6 as a model platform for correlated order-disorder phenomena in 2D layered ferroics, and provides design principles for next-generation memory and logic devices.

ferroelectrics↗

Generation, saturation, and convection of electrostatic waves in Jupiter's shock foot

In this paper, a model is developed for the analysis of the electrostatic waves produced in the shock foot at Jupiter. It is shown that an ion beam instability involving the ions reflected at the shock ramp and the incoming solar-wind electrons produces waves at the observed frequencies and that saturation via orbit diffusion limits the waves to amplitudes near to what is observed. Results from a two-dimensional model of the reflected beam in the foot indicate that the waves propagate against the solar wind away from the shock ramp and are amplified up to their saturation amplitudes. The saturation results, combined with the electron temperature profile due to wave-particle interactions predicted by quasi-linear theory, reproduce a wave amplitude profile for the shock foot that is in reasonable agreement with the observations.

Moses, S. L.↗

Frequency-Based Spatial Correlation Assessments of the Ares I Subscale Acoustic Model Test Firings

The Marshall Space Flight Center has performed a series of test firings to simulate and understand the acoustic environments generated for the Ares I liftoff profiles. Part of the instrumentation package had special sensor groups to assess the acoustic field spatial correlation features for the various test configurations. The spatial correlation characteristics were evaluated for all of the test firings, inclusive of understanding the diffuse to propagating wave amplitude ratios, the acoustic wave decays, and the incident angle of propagating waves across the sensor groups. These parameters were evaluated across the measured frequency spectra and the associated uncertainties for each parameter were estimated.

Kenny, R. Jeremy↗

NASA HECC Geometry and Performance Review Part 1: Validation of a Computational Model for the Vaneless Diffuser Configuration with As-Manufactured Impeller Geometry

An investigation of the NASA High Efficiency Centrifugal Compressor (HECC) vaneless diffuser configuration was performed. This multipart investigation presents an extensive validation of the computational model against experimental data. The validated model was then used to explore the effects geometric differences between the as-manufactured and design-intent impellers. Lastly, the validated model was used for comparison against an experimental tip clearance study. Part I of the investigation focused on describing the HECC vaneless computational model and its validation against the experimental data published in GT2023-103128. To generate the model, a verification of the manufactured impeller was performed and was confirmed to match the impeller CAD. Section data from the impeller CAD, referred to as the As-Manufactured geometry, were used for development of the computational model. Steady RANS simulations utilizing the Wilcox K-Omega 98 turbulence model and a multiblock structured mesh were used to conduct a mesh convergence study. The resultant mesh was then used for simulations at both design-speed and off-design speed conditions. The simulations compared well to data in both 1D and 2D terms for the major performance metrics of efficiency, total pressure rise, and total temperature rise. Based on the observed results the model was deemed validated and was used in the latter two parts of the multipart investigation.

centrifugal compressor↗

Global Reference Atmosphere Model (GRAM)

GRAM series of four-dimensional atmospheric model validated by years of data. GRAM program, still available. More current are Gram 86, which includes atmospheric data from 1986 and runs on DEC VAX, and GRAM 88, which runs on IBM 3084. Program generates altitude profiles of atmospheric parameters along any simulated trajectory through atmosphere, and also useful for global circulation and diffusion studies.

Woodrum, A. W.↗

Numerical simulation of axisymmetric turbulent flow in combustors and diffusers

Numerical studies of turbulent flow in an axisymmetric 45-deg-expansion combustor and bifurcated diffuser are presented. The Navier-Stokes equations incorporating a k-epsilon model were solved in a nonorthogonal curvilinear coordinate system. A zonal-grid method, where the flow field was divided into several subsections, was developed. This approach permitted different computational schemes to be used in the various zones. In addition, grid generation was made a more simple task. Boundary overlap and interpolating techniques were used, and an adjustment of the flow variables was required to assure conservation of mass flux. Three finite-differencing methods (hybrid, quadratic upwind, and skew upwind) were used to represent the convection terms. Results were compared with existing experimental data. In general, good agreement between predicted and measured values was obtained.

Yung, Chain-Nan↗

Laminar Soot Processes (LSP) Experiment: Findings From Space Flight Measurements

The present experimental study of soot processes in hydrocarbon-fueled laminar nonbuoyant and nonpremixed (diffusion) flames at microgravity within a spacecraft was motivated by the relevance of soot to the performance of power and propulsion systems, to the hazards of unwanted fires, and to the emission of combustion-generated pollutants. Soot processes in turbulent flames are of greatest practical interest, however, direct study of turbulent flames is not tractable because the unsteadiness and distortion of turbulent flames limit available residence times and spatial resolution within regions where soot processes are important. Thus, laminar diffusion flames are generally used to provide more tractable model flame systems to study processes relevant to turbulent diffusion flames, justified by the known similarities of gas-phase processes in laminar and turbulent diffusion flames, based on the widely-accepted laminar flamelet concept of turbulent flames. Unfortunately, laminar diffusion flames at normal gravity are affected by buoyancy due to their relatively small flow velocities and, as discussed next, they do not have the same utility for simulating the soot processes as they do for simulating the gas phase processes of turbulent flames.

Sunderland, P. B.↗

Remarks on the construction of a second-order closure description of turbulent reacting flows

In this paper an attempt is made to illustrate how second-order closure techniques might be used to make detailed calculations of turbulent diffusion flames. Two of the problems of closure that are peculiar to turbulent chemically reacting flows are discussed in some detail. These are the problem of computing in a consistent way all the correlations of fluctuations in scalar quantities needed for closure and the problem of the generation of turbulence by chemical reactions. Tentative closure models are put forward for both of these problems. Although the closure model for fluctuations in scalar quantities can, to a certain extent, be checked against idealized numerical examples for which exact solutions are known, the validity of both the closure models proposed here must, in the end, be determined by detailed comparison of computed results with experimental data.

DONALDSON C. DUP.↗

Angular Distributions of Fe/O From Wind: New Insight Into SEP Transport

We examine the angular distributions of He, O, and Fe in large solar energetic particle (SEP) events measured on the Wind spacecraft. We report for the first time, that in a fixed velocity interval, Fe/O is often larger for particles flowing sunward along the magnetic field than for particles flowing outward from the Sun in many SEP events. This occurs because the anisotropy for O exceeds that for Fe, even though both species are streaming outward. There are no examples of events for which the outward Fe/O dominates. The behavior of Fe and O conflicts with the expectations of simple diffusion theory, that angular distributions should be independent of species. It also seems to conflict with the idea that energetic Fe scatters less than O of the same velocity. However, preliminary modeling suggests that the presence of a reflecting magnetic boundary beyond 1 AU, together with the increased scattering of O over Fe due to proton generated Alfven waves, can explain the direction and magnitude of the effect. These observations add a new dimension to the study of SEP transport.

Reames, D. V.↗

Progress of High Efficiency Centrifugal Compressor Simulations Using TURBO

Three-dimensional, time-accurate, and phase-lagged computational fluid dynamics (CFD) simulations of the High Efficiency Centrifugal Compressor (HECC) stage were generated using the TURBO solver. Changes to the TURBO Parallel Version 4 source code were made in order to properly model the no-slip boundary condition along the spinning hub region for centrifugal impellers. A startup procedure was developed to generate a converged flow field in TURBO. This procedure initialized computations on a coarsened mesh generated by the Turbomachinery Gridding System (TGS) and relied on a method of systematically increasing wheel speed and backpressure. Baseline design-speed TURBO results generally overpredicted total pressure ratio, adiabatic efficiency, and the choking flow rate of the HECC stage as compared with the design-intent CFD results of Code Leo. Including diffuser fillet geometry in the TURBO computation resulted in a 0.6 percent reduction in the choking flow rate and led to a better match with design-intent CFD. Diffuser fillets reduced annulus cross-sectional area but also reduced corner separation, and thus blockage, in the diffuser passage. It was found that the TURBO computations are somewhat insensitive to inlet total pressure changing from the TURBO default inlet pressure of 14.7 pounds per square inch (101.35 kilopascals) down to 11.0 pounds per square inch (75.83 kilopascals), the inlet pressure of the component test. Off-design tip clearance was modeled in TURBO in two computations: one in which the blade tip geometry was trimmed by 12 mils (0.3048 millimeters), and another in which the hub flow path was moved to reflect a 12-mil axial shift in the impeller hub, creating a step at the hub. The one-dimensional results of these two computations indicate non-negligible differences between the two modeling approaches.

turbomachinery↗

Evolutionary Stability of Microbial Mutualism in Simulated Microgravity

Sustainable long-term space travel will require astronauts to live in built environments cohabited by microbes. Though much of space biology research has focused on microbial monocultures, microbes naturally live in multispecies communities in which they compete and cooperate. Understanding how communities experience spaceflight over generations can influence sanitation measures and the design of synthetic communities for applications in spaceflight. In this study, we investigated the evolutionary stability of mutualism in multispecies communities in microgravity using a model system of cooperating microbes. Our model consisted of bioengineered strains of mutually dependent E. coli and S. enterica. E. coli metabolized lactose and produced a carbon source for S. enterica, which secreted methionine for E. coli. By introducing a noncooperative ("cheater") strain of S. enterica, we tested the dynamic stability of mutualism. Using a rotating wall vessel, we simulated microgravity, specifically a low-shear, diffusion-limited environment where metabolite transfer is limited compared to 1g conditions. Fluorescent motile and non-motile strains were used to assess how motility affects the microbial experience of microgravity. We hypothesized that mutualism in non-motile cocultures would be favored in microgravity due to the diffusion-limited spatial structure, while motile strains would show less difference between simulated microgravity and other conditions. We cultured communities for approximately 20 generations and assessed community composition over time using flow cytometry. We compared simulated microgravity to cultures grown in agar plates as spatially structured controls, shaken flasks as well-mixed controls, and still flasks representing the convective mixing of 1g. A high, sustained cooperator-to-cheater ratio represented stable mutualism within the community. Our results show that microbial communities may better maintain mutualism in microgravity compared to their counterparts in 1g conditions and that the motility of a community’s constituents influences how the community experiences microgravity on generational timescales.

Nathan Moreno↗

Convection links biomass burning to increased tropical ozone - However, models will tend to overpredict O3

Biomass burning throughout the inhabited portions of the tropics generates precursors which lead to significant local atmospheric ozone pollution. Several simulations show how this smog could be only an easily observed, local manifestation of a much broader increase in tropospheric ozone. The basic processes are illustrated with a one-dimensional time-dependent model that is closer to true meteorological motions than commonly used eddy diffusion models. Its application to a representative region of South America gives reasonable simulations of the local pollutants measured there. Three illustrative simulations indicate the importance of dilution, principally due to vertical transport, in increasing the efficiency of ozone production, possibly enough for high ozone to be apparent on a very large, intercontinental scale.

Chatfield, Robert B.↗

Dynamics in Layer Models of Solid Flame Propagation

Self-propagating high-temperature synthesis (SHS) is a process in which combustion waves, e.g., "solid flames", which are considered here, are employed to synthesize desired materials. Like many other systems, SHS is a pattern forming system. The problem of describing experimentally observed patterns and of predicting new, as yet unobserved, patterns continues to attract the attention of scientists and mathematicians due to the fundamental significance of the phenomena in combustion in particular, and in nonlinear science in general. Here, we analyze the dynamics of solid flame propagation in a 2D region by considering the region to be composed of parallel, identical layers aligned along the direction of propagation and having thermal contact. Each layer is then described by wave propagation in 1D, with the transverse Laplacian replaced by a term describing heat exchange between neighboring layers. This configuration is the simplest model of a 2D system because it accounts, in a simple way, for the principal feature of the problem, i.e., heat exchange between neighbors in the transverse direction. For simplicity, we describe the situation for two layers. Because the layers are identical, uniformly propagating waves in each layer must be identical, independent of the heat exchange rate alpha. When the Zeldovich number Z exceeds a critical value Z(sub c), which depends on alpha, uniformly propagating waves become unstable. The stability diagram for the two coupled layers reproduces that for the full 2D problem after appropriate identification of parameters in the two problems. Depending on parameter values, we determine three different steady-state dynamical behaviors (though additional behaviors are also expected to occur). The three behaviors are: (i) waves in each layer which pulsate in phase as they propagate, so that together they form a single pulsating propagating wave; (ii) the waves in each layer are no longer identical, and antiphase pulsations occur, with the two waves alternately advancing and receding as they propagate. This wave is the analog of the spinning wave on the surface of a circular cylinder; (iii) finally, there is a region of bistability between the in phase and antiphase waves. with each having its own domain of attraction, so that which of the two behaviors occur depends on the condition of initiation of the wave. The results of our computations indicate a qualitative similarity in the behavior of combustion waves in the layer model and in the full 2D model. Specifically, due to the similarity between the small alpha wave behavior in the layer model and the large diameter behavior in the model of waves on the surface of a cylinder, we are able to predict the behavior of the mean velocity for the waves on the cylinder, where computations of the full problem can be rather difficult. We also compute solutions for three or more layers. The results of our computations prompt us to predict that, while planar uniformly propagating waves are unstable, the wave will be quasiplanar, i.e., the resulting spinning waves have very low amplitude hot spots, and travel with the velocity close to that of the uniformly propagating wave. Such waves may be difficult to distinguish from uniformly propagating waves in experiments. We also find that for both the layer model and full 2D problem, steady-state time-dependent waves, e.g., pulsating and spinning wave, have a conserved quantity H which characterizes the excess energy in the wave, just as in the case of uniformly propagating waves. The quantity H, which is generated by dissipation, does not vary in time and is proportional to the diffusivity and caloricity of the system, and inversely proportional to the mean wave velocity.

Aldushin, A. P.↗

Particle simulations of electrostatic emissions near the lower hybrid frequency

The linear instability and nonlinear saturation of electrostatic emission near the lower hybrid frequency is examined for model cold and warm ion ring distributions and auroral zone parameters. In the cold ring case, a single coherent mode near omega (LH) evolves, and saturates by ion trapping. In the warm ring case, a discrete spectrum of unstable modes separated by the ion gyrofrequency is generated near and above omega (LH). The latter instability saturates by quasilinear diffusion.

Roth, I.↗

Numerical analysis of a vortex controlled diffuser

A numerical study of a prototypical vortex controlled diffuser is performed. The basic diffuser geometry consists of a step expansion in a pipe of area ratio 2.25:1. The incompressible Reynolds averaged Navier-Stokes equations, employing the K-epsilon turbulence model, are solved. Results are presented for bleed rates ranging from 1 to 7 percent. Diffuser efficiencies in excess of 80 percent are obtained. Reattachment lengths are reduced by a factor of up to 3. These results are in qualitative agreement with previous experimental work. However, differences in some basic details of experimentally observed and the present numerically generated flowfields exist. The effect of swirl is also investigated.

Spall, Robert E.↗