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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Growth kinetics of the (001) face of TGS below the ferroelectric transition temperature

The growth rates of the (001) face of triglycine sulfate (TGS) from aqueous solutions were measured at 33.55 C in an apparatus which produced a laminar flow of solution past the crystal. The data of growth rate as a function of relative supersaturation were compared with the results of two well-known models: the Burton-Cabrera-Frank (1951) surface diffusion model and the birth-and-spreading growth model. Both models produced good fits to the growth rate data. However, on the basis of the qualitative aspects of the experimentally-observed growth, it is suggested that the correct growth model for these crystals is the Burton-Cabrera-Frank model.

Reiss, D. A.↗
NASA NTRS1992

Thermionic emission current in a single barrier varactor

From I-V measurements on Single Barrier Varactors (SBV) at different temperatures we concluded that thermionic emission across the barrier of the actual device is mainly due to transport through the X band. The same structure was also modeled with a one-dimensional drift-diffusion model, including a 'boundary condition' for thermionic emission across the heterojunction interface. By including thermionic field emission through the top of the triangular barrier of a biased diode and the effect of a non-abrupt interface at the heterojunction, we obtained good agreement between the modeled and measured I-V characteristics.

Hjelmgren, Hans↗
NASA NTRS1994

Using FU Orionis outbursts to constrain self-regulated protostellar disk models

One-dimensional, convective, vertical structure models and one dimensional time-dependent, radial diffusion models are combined to create a self-consistent picture in which FU Orionis outbursts occur in young stellar objects (YSOs) as the result of a large-scale, self-regulated, thermal ionization instability in the surrounding protostellar accretion disk. Although active accretion disks have long been postulated to be ubiqitous among low-mass YSOs, few constraints have until now been imposed on physical conditions in these disks. By fitting the results of time-dependent disk models to observed timescales of FU Orionis events, we estimate the magnitude of the effective viscous stress in the inner disk (r approximately less than 1 AU) to be, in accordance with an ad hoc 'alpha' prescription, the product of the local sound speed, pressure scale height, and an efficiency factor alpha of 10(exp -4) where hydrogen is neutral and 10(exp 3) where hydrogen is ionized. We hypothesize that all YSOs receive infall onto their outer disks which is steady (or slowly declining with time) and that FU Orionis outbursts are self-regulated, disk outbursts which occur only in systems which transport matter inward at a rate sufficiently high to cause hydrogen to be ionized in the inner disk. We estimate a critical mass flux of dm(sub crit)/dt = 5 x 10(exp 7) solar mass/yr independent of the magnitude of alpha for systems with one solar mass, three solar radius central objects. Infall accretion rates in the range of dm(sub in)/dt = 1-10) x 10(exp -6) solar mass/yr produce observed FU Orionis timescales consistent with estimates of spherical molecular cloud core collapse rates. Modeled ionization fronts are typically initiated near the inner edge of the disk and propogate out to a distance of several tens of stellar radii. Beyond this region, the disk transports mass steadily inward at the supplied constant infall rate. Mass flowing through the innermost disk annulus is equal to dm(sub in)/dt only in a time-averaged sense and is regulated by the ionization of hydrogen in the inner disk such that long intervals (approximately 1000 yr) of low-mass flux: (1-30) x 10(exp -8) solar mass/yr are punctuated by short intervals (approximately 100 yr) of high-mass flux: (1-30) x 10(exp -5) solar mass/yr. Timescales and mass fluxes derived for quiescent and outburst stages are consistent with estimates from observations of T Tauri and FU Orionis systems, respectively.

Bell, K. R.↗
NASA NTRSDate not supplied

Improving Ocean Reanalyses and ENSO Forecasts By Assimilation of Rain-Corrected Satellite Sea Surface Salinity Using the GMOA S2s Forecast System

The ENSO phenomenon has a significant global socio-economic impact and has been the key focus for improving coupled ocean-atmosphere forecasts. Assimilation of satellite altimetry and subsurface temperature and salinity from (mostly) Argo help improve the initialization of the thermocline, while satellite SST aids in constraining surface heat-fluxes, leading to improved coupled system sub-seasonal to seasonal forecasts. However, few studies have focused on improving the near-surface density and mixing through satellite sea surface salinity (SSS) assimilation. The few ocean models that assimilate satellite SSS, bias correct to normalize towards the near-surface Argo data for expediency. This assumption is likely inadequate in rainy regions, where buoyant water forms a fresh surface lens. In previous work, we showed that adjusting SSS to bulk salinity (Sb) using the Rain Impact Model (RIM) of Santos-Garcia et al., 2014 improves the near-surface density and mixed layer depth, leading to deeper thermocline and improved NINO3.4 SST forecasts. We now utilize the Soil Moisture and Ocean Salinity rain-corrected (SMOS_RC) SSS, available in SMOS-CATDS products, to represent Sb more accurately at the first model layer (e.g., 5 m). Rather than a diffusivity model as RIM, SMOS_RC uses a statistical correction dependent on Integrated Multi-satellitE Retrievals for GPM (IMERG) rain rates, established on observed SMOS SSS decreases related to Sb in the presence of rain (Supply et al., 2020). For all experiments, all available along-track absolute dynamic topography and in situ observations are assimilated using the LETKF scheme (Penny et al., 2013). One reanalysis additionally assimilates SMOS SSS data as is, and a separate reanalysis assimilates SMOS_RC. We assess the impact on near-surface and subsurface dynamics by validating against observations and explore how SSS assimilation (SMOS vs SMOS_RC) impacts ENSO forecasts using the NASA GMAO Sub-seasonal to Seasonal coupled forecast system (S2S-v3, Molod et al. 2020). We show that improved estimates of density and near-surface mixing led to more accurate coupled air/sea interaction and better ENSO forecasts. The increased SSS, resulting from the removal of the instantaneous rain effect, modifies the ocean state by enhancing mixing and deepening the thermocline.

Veronica Ruiz Xomchuk↗
NASA NTRS1987

Modeling scalar flux and the energy and dissipation equations

Closure models derived from the Two-Scale Direct-Interaction Approximation were compared with data from direct simulations of turbulence. Attention was restricted to anisotropic scalar diffusion models, models for the energy dissipation equation, and models for energy diffusion.

Yoshizawa, A.↗
DOE OSTI2010

Investigation of an inhomogeneous turbulent mixing model for conditional moment closure applied to autoignition

The present paper examines the case of autoignition of high pressure methane jets in a shock tube over a range of pre-heated air temperatures in engine-relevant conditions. The two objectives of the present paper are: (i) to examine the effect of the inhomogeneous mixing model on the autoignition predictions relative to the results obtained using homogeneous mixing models and (ii) to see if the magnitude of the change can explain the discrepancy between the predictions of ignition delay previously obtained with homogeneous mixing models and the experimental data. The governing equation of the scalar dissipation rate is solved for transient conditions and two different formulations of the same model are tested and compared: one using the linear model for the conditional velocity and one including the gradient diffusion model. The predicted ignition kernel location and time delay over a range of pre-combustion air temperatures are compared with results obtained using two homogeneous turbulent mixing models and available experimental data. The profiles of conditional velocity and the conditional scalar dissipation rate are examined. Issues related to the conditional velocity model are discussed. It is found that the differences in the predictions are due to the mixing model only. The inhomogeneous model using the gradient conditional velocity model produces much larger ignition delays compared to the other models, whereas the inhomogeneous form including the linear model does not produce any significant differences. The effect of the turbulent inhomogeneous model is larger at high air temperatures and decreases with decreasing air temperatures. In comparison with the measured ignition delays, the inhomogeneous-Gradient model brings a small improvement at high air temperatures over the results from the turbulent homogeneous models. At low air temperatures, other parameters need to be investigated in order to bring the predicted ignition delays and locations within the experimental data scatter. (author)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

A simple reaction-rate model for turbulent diffusion flames

A simple reaction rate model is proposed for turbulent diffusion flames in which the reaction rate is proportional to the turbulence mixing rate. The reaction rate is also dependent on the mean mass fraction and the mean square fluctuation of mass fraction of each reactant. Calculations are compared with experimental data and are generally successful in predicting the measured quantities.

Bangert, L. H.↗
DOE OSTI2019

Ab initio study of phosphorus effect on vacancy-mediated process in nickel alloys – An insight into Ni 2 Cr ordering

The development of long range order in nickel-chromium alloys is of great technological interest but the kinetics and mechanisms of the transformation are poorly understood. The present research utilizes a combined computational and experimental approach to elucidate the mechanism by which phosphorus accelerates the ordering rate of stoichiometric Ni 2 Cr in Ni-Cr alloys. A series of Ni-33%Cr-x%P samples (in atomic percent) were fabricated with phosphorus concentrations, x = <0.005–0.1 at.% and aged between 373 and 470 °C for times up to 3000 h. The first-principles modeling considers fcc Ni with dilute P as a reasonable approximation for the complex Ni-Cr-P alloy system. Calculation results show a pronounced enhancement of vacancy transport by vacancy-solute pair diffusion via consecutive exchange and rotation jumps of vacancies associated with the phosphorus atom. The energy barriers of these two migration paths are at least 0.35 eV lower than that of vacancy-atom exchange in pure Ni solvent. The analytical diffusion model predicts enhanced solvent diffusion by 2 orders of magnitude for 0.1 at.% P at 400–500 °C. The model prediction is in good agreement with the evolution of micro-hardness. We characterize the micro-hardness result by a kinetic ordering model, showing a significant decrease of the activation energy of ordering transformation. These results help gauge the risk of industrial alloys developing long range order which increases strength but degrades ductility and toughness. Specifically, minor alloying additions that bind with excess vacancies and lower the vacancy migration barrier can greatly accelerate hardening via Ni 2 Cr precipitation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Stochastic models for surface diffusion of molecules

We derive a stochastic model for the surface diffusion of molecules, starting from the classical equations of motion for an N-atom molecule on a surface. The equation of motion becomes a generalized Langevin equation for the center of mass of the molecule, with a non-Markovian friction kernel. In the Markov approximation, a standard Langevin equation is recovered, and the effect of the molecular vibrations on the diffusion is seen to lead to an increase in the friction for center of mass motion. This effective friction has a simple form that depends on the curvature of the lowest energy diffusion path in the 3N-dimensional coordinate space. We also find that so long as the intramolecular forces are sufficiently strong, memory effects are usually not significant and the Markov approximation can be employed, resulting in a simple one-dimensional model that can account for the effect of the dynamics of the molecular vibrations on the diffusive motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

GrainPaint: A multi-scale diffusion-based generative model for microstructure reconstruction of large-scale objects

Simulation-based approaches to microstructure generation can suffer from a variety of limitations, such as high memory usage, long computational times, and difficulties in generating complex geometries. Generative machine learning models present a way around these issues, but they have previously been limited by the fixed size of their generation area. Here, we present a new microstructure generation methodology leveraging advances in inpainting using denoising diffusion models to overcome this generation area limitation. We show that microstructures generated with the presented methodology are statistically similar to grain structures generated with a kinetic Monte Carlo simulator, SPPARKS.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Measuring the Local Diffusion Coefficient with H.E.S.S. Observations of Very High-Energy Electrons

The HAWC Collaboration has recently reported the detection of bright and spatially extended multi-TeV gamma-ray emission from Geminga, Monogem, and a handful of other nearby, middle-aged pulsars. The angular profile of the emission observed from these pulsars is surprising, in that it implies that cosmic-ray diffusion is significantly inhibited within ~25 pc of these objects, compared to the expectations of standard Galactic diffusion models. This raises the important question of whether the diffusion coefficient in the local interstellar medium is also low, or whether it is instead better fit by the mean Galactic value. Here, we utilize recent observations of the cosmic-ray electron spectrum (extending up to ~20 TeV) by the H.E.S.S. Collaboration to show that the local diffusion coefficient cannot be as low as it is in the regions surrounding Geminga and Monogem. Instead, we conclude that cosmic rays efficiently diffuse through the bulk of the local interstellar medium. Among other implications, this further supports the conclusion that pulsars significantly contribute to the observed positron excess and provides strong evidence for spatially varying diffusion coefficients throughout the Milky Way.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Semi-Analytical Simulation and Optimization of AlGaAs/GaAs p-i-n Quantum Well Solar Cell

This paper deals with a AlGaAs/GaAs p-i-n quantum well solar cell. The doped region are based on AlGaAs semiconductor while the intrinsic region “I” contain multi quantum well (MQW) system AlGaAs/GaAs. A semi-analytical model in the intrinsic region and numerical drift-diffusion model in doped regions are combined to extract the total current density of the cell versus voltage. The current-voltage (J-V) characteristics are generated for the AM1.5 solar spectrum. The effect of the Aluminum molar fraction x (Al{sub x}Ga{sub 1–x}As), the number, the width, the depth of the wells and barriers in the “i” layer and the doping densities on the electrical outputs of the solar cell are also presented. The optimized solar cell reached a conversion efficiency of 28.72% with a short circuit current density of 36.9 mA/cm{sup 2} and an open circuit voltage of 0.97 V.

14 SOLAR ENERGY↗
NASA NTRS1991

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

The primary tasks performed are: (1) the development of a second order local thermodynamic nonequilibrium (LTNE) model for atoms; (2) the continued development of vibrational nonequilibrium models; and (3) the development of a new multicomponent diffusion model. In addition, studies comparing these new models with previous models and results were conducted and reported.

Carlson, Leland A.↗
DOE OSTI2012

Validation of CONTAIN-LMR code for accident analysis of sodium-cooled fast reactor containments

CONTAIN-LMR 1 is an analytical tool for the containment performance of sodium cooled fast reactors. In this code, the modelling for the sodium fire is included: the oxygen diffusion model for the sodium pool fire, and the liquid droplet model for the sodium spray fire. CONTAIN-LMR is also able to model the interaction of liquid sodium with concrete structure. It may be applicable to different concrete compositions. Testing and validation of these models will help to qualify the simulation results. Three experiments with sodium performed in the FAUNA facility at FZK have been used for the validation of CONTAIN-LMR. For pool fire tests, calculations have been performed with two models. The first model consists of one gas cell representing the volume of the burn compartment. The volume of the second model is subdivided into 32 coupled gas cells. The agreement between calculations and experimental data is acceptable. The detailed pool fire model shows less deviation from experiments. In the spray fire, the direct heating from the sodium burning in the media is dominant. Therefore, single cell modeling is enough to describe the phenomena. Calculation results have reasonable agreement with experimental data. Limitations of the implemented spray model can cause the overestimation of predicted pressure and temperature in the cell atmosphere. The ability of the CONTAIN-LMR to simulate the sodium pool fire accompanied by sodium-concrete reactions was tested using the experimental study of sodium-concrete interactions for construction concrete as well as for shielding concrete. The model provides a reasonably good representation of chemical processes during sodium-concrete interaction. The comparison of time-temperature profiles of sodium and concrete shows, that the model requires modifications for predictions of the test results. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2011

Long-time integration methods for mesoscopic models of pattern-forming systems

Spectral methods for simulation of a mesoscopic diffusion model of surface pattern formation are evaluated for long simulation times. Backwards-differencing time-integration, coupled with an underlying Newton-Krylov nonlinear solver (SUNDIALS-CVODE), is found to substantially accelerate simulations, without the typical requirement of preconditioning. Quasi-equilibrium simulations of patterned phases predicted by the model are shown to agree well with linear stability analysis. Simulation results of the effect of repulsive particle-particle interactions on pattern relaxation time and short/long-range order are discussed.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

Technical report series on global modeling and data assimilation. Volume 2: Direct solution of the implicit formulation of fourth order horizontal diffusion for gridpoint models on the sphere

High order horizontal diffusion of the form K Delta(exp 2m) is widely used in spectral models as a means of preventing energy accumulation at the shortest resolved scales. In the spectral context, an implicit formation of such diffusion is trivial to implement. The present note describes an efficient method of implementing implicit high order diffusion in global finite difference models. The method expresses the high order diffusion equation as a sequence of equations involving Delta(exp 2). The solution is obtained by combining fast Fourier transforms in longitude with a finite difference solver for the second order ordinary differential equation in latitude. The implicit diffusion routine is suitable for use in any finite difference global model that uses a regular latitude/longitude grid. The absence of a restriction on the timestep makes it particularly suitable for use in semi-Lagrangian models. The scale selectivity of the high order diffusion gives it an advantage over the uncentering method that has been used to control computational noise in two-time-level semi-Lagrangian models.

Max J. Suarez↗
DOE OSTI2016

Report on simulation of fission gas and fission product diffusion in UO 2

In UO 2 nuclear fuel, the retention and release of fission gas atoms such as xenon (Xe) are important for nuclear fuel performance by, for example, reducing the fuel thermal conductivity, causing fuel swelling that leads to mechanical interaction with the clad, increasing the plenum pressure and reducing the fuel–clad gap thermal conductivity. We use multi-­scale simulations to determine fission gas diffusion mechanisms as well as the corresponding rates in UO 2 under both intrinsic and irradiation conditions. In addition to Xe and Kr, the fission products Zr, Ru, Ce, Y, La, Sr and Ba have been investigated. Density functional theory (DFT) calculations are used to study formation, binding and migration energies of small clusters of Xe atoms and vacancies. Empirical potential calculations enable us to determine the corresponding entropies and attempt frequencies for migration as well as investigate the properties of large clusters or small fission gas bubbles. A continuum reaction-­diffusion model is developed for Xe and point defects based on the mechanisms and rates obtained from atomistic simulations. Effective fission gas diffusivities are then obtained by solving this set of equations for different chemical and irradiation conditions using the MARMOT phase field code. The predictions are compared to available experimental data. The importance of the large Xe U3O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequence of its high mobility and high binding energy. We find that the Xe U3O cluster gives Xe diffusion coefficients that are higher for intrinsic conditions than under irradiation over a wide range of temperatures. Under irradiation the fast-­moving Xe U3O cluster recombines quickly with irradiation-induced interstitial U ions, while this mechanism is less important for intrinsic conditions. The net result is higher concentration of the Xe U3O cluster for intrinsic conditions than under irradiation. We speculate that differences in the irradiation conditions and their impact on the Xe U3O cluster can explain the wide range of diffusivities reported in experimental studies. However, all vacancy-­mediated mechanisms underestimate the Xe diffusivity compared to the empirical radiation-­enhanced rate used in most fission gas release models. We investigate the possibility that diffusion of small fission gas bubbles or extended Xe-­vacancy clusters may give rise to the observed radiation-­enhanced diffusion coefficient. These studies highlight the importance of U divacancies and an octahedron coordination of uranium vacancies encompassing a Xe fission gas atom. The latter cluster can migrate via a multistep mechanism with a rather low effective barrier, which together with irradiation-induced clusters of uranium vacancies, gives rise to the irradiation-enhanced diffusion coefficient observed in experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1984

Analytic modeling of a spray diffusion flame

A detailed model for a spray diffusion flame is described. The model is based on the boundary layer form of the equations of motion, with droplet transport accounted for using a discretized droplet size distribution function. Interphase transport of mass and energy are accounted for, with a flame-sheet model used to describe the combustion process on a droplet scale. Near dynamic equilibrium is assumed for the description of droplet transport; droplets can diffuse relative to the gas phase. Gas-phase mixing is accounted for using a two-equation turbulence model; buoyancy effects are included, with a temperature fluctuation equation used to account for buoyancy effects on turbulence structure. Thermal radiation from gas-phase CO2 and H2O is included. Gas-phase chemical kinetics are modeled using a 20-reaction, 10-species version of the advanced quasi-global chemical kinetics formulation. Results are compared with data for a vaporizing Freon spray and a pentane spray flame. It is shown that the computational approach provides a reasonably valid picture of the overall development of a spray diffusion flame, and, furthermore, provides a useful tool for the parametric examination of the spray combustion process.

Harsha, P. T.↗