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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Modelling of monovacancy diffusion in W over wide temperature range

The diffusion of monovacancies in tungsten is studied computationally over a wide temperature range from 1300 K until the melting point of the material. Our modelling is based on Molecular Dynamics technique and Density Functional Theory. The monovacancy migration barriers are calculated using nudged elastic band method for nearest and next-nearest neighbour monovacancy jumps. The diffusion pre-exponential factor for monovacancy diffusion is found to be two to three orders of magnitude higher than commonly used in computational studies, resulting in attempt frequency of the order 10{sup 15} Hz. Multiple nearest neighbour jumps of monovacancy are found to play an important role in the contribution to the total diffusion coefficient, especially at temperatures above 2/3 of T{sub m}, resulting in an upward curvature of the Arrhenius diagram. The probabilities for different nearest neighbour jumps for monovacancy in W are calculated at different temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Modeling and Simulating Diffused Aeration for Hydrogen Removal from Expansion Tanks of Parabolic Trough Solar Thermal Power Plants

High-temperature decomposition of organic heat transfer fluids (HTFs) can cause hydrogen build-up in the receiver annulus of parabolic trough power plants. This build-up increases the receiver thermal losses and results in a decline in power output. Prior work has shown that removal of hydrogen from the expansion tank can be an effective mitigation strategy. This paper presents a modeling methodology and simulation results for passive and diffused aeration removal of hydrogen from the expansion tank. Focus is on estimating the mass transfer of hydrogen from the HTF into the headspace gas across the surface and bubble liquid/gas interfaces. Simulations for the operation conditions and expansion tank geometry of the Nevada Solar One power plant (located near Las Vegas, Nevada, USA) show that passive removal (surface mass transfer only) may be sufficient to obtain hydrogen removal rates of 1.7 x 10-4 mol/s (minimal removal rate necessary). A diffused aeration system (surface plus bubble mass transfer) with gas injection volume rates up to 100 L/s may be necessary to obtain a hydrogen removal rate of 2.0 x 10-4 mol/s (optimal removal rate).

14 SOLAR ENERGY↗
NASA NTRS2004

MODIS Solar Diffuser Attenuation Screen Modeling Results

On-orbit calibration of the reflected solar bands on the EOS Moderate Resolution Imaging Spectroradiometer (MODIS) is accomplished by have the instrument view a high reflectance diffuse surface illuminated by the sun. For some of the spectral bands this proves to be much too bright a signal that results in the saturation of detectors designed for measuring low reflectance (ocean) surfaces signals. A mechanical attenuation device in the form of a pin hole screen is used to reduce the signals to calibrate these bands. The sensor response to solar illumination of the SD with and without the attenuation screen in place will be presented. The MODIS detector response to the solar diffuser is smooth when the attenuation screen is absent, but has structures up to a few percent when the attenuation screen is present. This structure corresponds to non-uniform illumination from the solar diffuser. Each pin hole produces a pin-hole image of the sun on the solar diffuser, and there are very many pin hole images of the sun on the solar diffuser for each MODIS detector. Even though there are very many pin-hole images of the sun on the solar diffuser, it is no longer perfectly uniformly illuminated. This non-uniformly illuminated solar diffuser produces intensity variation on the focal planes. The results of a very detailed simulation will be discussed which show how the illumination of the focal plane changes as a result of the attenuation, and the impacts on the calibration will be discussed.

Waluschka, Eugene↗
DOE OSTI2010

Characterization and modeling of thermal diffusion and aggregation in nanofluids.

Fluids with higher thermal conductivities are sought for fluidic cooling systems in applications including microprocessors and high-power lasers. By adding high thermal conductivity nanoscale metal and metal oxide particles to a fluid the thermal conductivity of the fluid is enhanced. While particle aggregates play a central role in recent models for the thermal conductivity of nanofluids, the effect of particle diffusion in a temperature field on the aggregation and transport has yet to be studied in depth. The present work separates the effects of particle aggregation and diffusion using parallel plate experiments, infrared microscopy, light scattering, Monte Carlo simulations, and rate equations for particle and heat transport in a well dispersed nanofluid. Experimental data show non-uniform temporal increases in thermal conductivity above effective medium theory and can be well described through simulation of the combination of particle aggregation and diffusion. The simulation shows large concentration distributions due to thermal diffusion causing variations in aggregation, thermal conductivity and viscosity. Static light scattering shows aggregates form more quickly at higher concentrations and temperatures, which explains the increased enhancement with temperature reported by other research groups. The permanent aggregates in the nanofluid are found to have a fractal dimension of 2.4 and the aggregate formations that grow over time are found to have a fractal dimension of 1.8, which is consistent with diffusion limited aggregation. Calculations show as aggregates grow the viscosity increases at a faster rate than thermal conductivity making the highly aggregated nanofluids unfavorable, especially at the low fractal dimension of 1.8. An optimum nanoparticle diameter for these particular fluid properties is calculated to be 130 nm to optimize the fluid stability by reducing settling, thermal diffusion and aggregation.

42 ENGINEERING↗
NASA NTRS1981

Galactic civilizations - Population dynamics and interstellar diffusion

A model is developed of the interstellar diffusion of galactic civilizations which takes into account the population dynamics of such civilizations. The problem is formulated in terms of potential theory, with a family of nonlinear partial differential and difference equations specifying population growth and diffusion for an organism with advantageous genes that undergoes random dispersal while increasing in population locally, and a population at zero population growth. In the case of nonlinear diffusion with growth and saturation, it is found that the colonization wavefront from the nearest independently arisen galactic civilization can have reached the earth only if its lifetime exceeds 2.6 million years, or 20 million years if discretization can be neglected. For zero population growth, the corresponding lifetime is 13 billion years. It is concluded that the earth is uncolonized not because interstellar spacefaring civilizations are rare, but because there are too many worlds to be colonized in the plausible colonization lifetime of nearby civilizations, and that there exist no very old galactic civilizations with a consistent policy of the conquest of inhabited worlds.

Newman, W. I.↗
DOE OSTI2014

Interface scattering in polycrystalline thermoelectrics

We study the effect of electron and phonon interface scattering on the thermoelectric properties of disordered, polycrystalline materials (with grain sizes larger than electron and phonons' mean free path). Interface scattering of electrons is treated with a Landauer approach, while that of phonons is treated with the diffuse mismatch model. The interface scattering is embedded within a diffusive model of bulk transport, and we show that, for randomly arranged interfaces, the overall system is well described by effective medium theory. Using bulk parameters similar to those of PbTe and a square barrier potential for the interface electron scattering, we identify the interface scattering parameters for which the figure of merit ZT is increased. We find the electronic scattering is generally detrimental due to a reduction in electrical conductivity; however, for sufficiently weak electronic interface scattering, ZT is enhanced due to phonon interface scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Atomistic modeling of lanthanide diffusion in refractory body-centered cubic molybdenum

Lanthanide fission products can strongly interact with candidate cladding alloys, but their transport properties in refractory metals remain poorly understood. Here, in this work, we investigate the atomic-scale diffusion behavior of La, Ce, Pr, and Nd in body-centered cubic (bcc) molybdenum, a potential candidate for advanced nuclear cladding. Self-consistent mean-field transport modeling is performed to evaluate the fission product transport and vacancy mobility, informed by first-principles and nudged elastic band calculations of vacancy formation energies, migration barriers, and solute–vacancy binding characteristics. Compared with bcc Fe, lanthanide solutes in bcc Mo exhibit slower tracer diffusion due to higher vacancy formation and migration energies. Furthermore, the calculations reveal that the influence of fission products on migration barriers in bcc Mo are not as extensive in range compared to bcc Fe. Among the studied lanthanides, La exhibits the strongest vacancy binding while also being the fastest diffuser in Mo. These findings highlight how refractory bcc alloys can reduce fission product infiltration, offering valuable insight into the development of durable cladding systems for advanced reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2013

Investigation of Fission Product Transport into Zeolite-A for Pyroprocessing Waste Minimization

Methods to improve fission product salt sorption into zeolite-A have been investigated in an effort to reduce waste associated with the electrochemical treatment of spent nuclear fuel. It was demonstrated that individual fission product chloride salts were absorbed by zeolite-A in a solid-state process. As a result, recycling of LiCl-KCl appears feasible via adding a zone-freezing technique to the current treatment process. Ternary salt molten-state experiments showed the limiting kinetics of CsCl and SrCl2 sorption into the zeolite. CsCl sorption occurred rapidly relative to SrCl2 with no observed dependence on zeolite particle size, while SrCl2 sorption was highly dependent on particle size. The application of experimental data to a developed reaction-diffusion-based sorption model yielded diffusivities of 8.04 × 10-6 and 4.04 × 10-7 cm2 /s for CsCl and SrCl2, respectively. Additionally, the chemical reaction term in the developed model was found to be insignificant compared to the diffusion term.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1985

A diffuse plate boundary model for Indian Ocean tectonics

It is suggested that motion along the virtually aseismic Owen fracture zone is negligible, so that Arabia and India are contained within a single Indo-Arabian plate divided from the Australian plate by a diffuse boundary. The boundary is a zone of concentrated seismicity and deformation commonly characterized as 'intraplate'. The rotation vector of Australia relative to Indo-Arabia is consistent with the seismologically observed 2 cm/yr of left-lateral strike-slip along the Ninetyeast Ridge, north-south compression in the Central Indian Ocean, and the north-south extension near Chagos.

Wiens, D. A.↗
NASA NTRS1975

Steady-state solutions of a diffusive energy-balance climate model and their stability

A diffusive energy-balance climate model, governed by a nonlinear parabolic partial differential equation, was studied. Three positive steady-state solutions of this equation are found; they correspond to three possible climates of our planet: an interglacial (nearly identical to the present climate), a glacial, and a completely ice-covered earth. Models similar to the main one are considered, and the number of their steady states was determined. All the models have albedo continuously varying with latitude and temperature, and entirely diffusive horizontal heat transfer. The stability under small perturbations of the main model's climates was investigated. A stability criterion is derived, and its application shows that the present climate and the deep freeze are stable, whereas the model's glacial is unstable. The dependence was examined of the number of steady states and of their stability on the average solar radiation.

Ghil, M.↗
NASA NTRS1977

Theoretical effects of surface diffused region lifetime models on silicon solar cells

A computer simulation of silicon solar cells has indicated that the combination of band gap reduction due to heavy doping and certain spatial forms of lifetime dependence can combine to form severe limitations on the open-circuit voltage of such cells. The interaction of these effects tends to shift the active region of the diffused surface layer away from the injecting junction, resulting in an increase in the current density injected into the surface region. Reductions in open circuit voltage as great as 10% over models which do not include these effects can be seen.

Dunbar, P. M.↗
NASA NTRS2002

Modelling the effect of diffuse light on canopy photosynthesis in controlled environments

A layered canopy model was used to analyze the effects of diffuse light on canopy gross photosynthesis in controlled environment plant growth chambers, where, in contrast to the field, highly diffuse light can occur at high irradiance. The model suggests that high diffuse light fractions (approximately 0.7) and irradiance (1400 micromoles m-2 s-1) may enhance crop life-cycle canopy gross photosynthesis for hydroponic wheat by about 20% compared to direct light at the same irradiance. Our simulations suggest that high accuracy is not needed in specifying diffuse light fractions in chambers between approximately 0.7 and 1, because simulated photosynthesis for closed canopies plateau in this range. We also examined the effect of leaf angle distribution on canopy photosynthesis under growth chamber conditions, as these distributions determine canopy extinction coefficients for direct and diffuse light. We show that the spherical leaf angle distribution is not suitable for modeling photosynthesis of planophile canopies (e.g., soybean and peanut) in growth chambers. Also, the absorption of the light reflected from the surface below the canopy should generally be included in model simulations, as the corresponding albedo values in the photosynthetically active range may be quite high in growth chambers (e.g., approximately 0.5). In addition to the modeling implications, our results suggest that diffuse light conditions should be considered when drawing conclusions from experiments in controlled environments.

Non-NASA Center↗
DOE OSTI2019

Effect of Diffusion Length in Modeling of Equiaxed Dendritic Solidification under Buoyancy Flow in a Configuration of Hebditch–Hunt Experiment

Modeling of equiaxed solidification is vital for understanding the solidification process of metallic alloys. In this work, an extended literature review is given for the models currently used for equiaxed solidification simulations. Based on this analysis, we present a three-phase multiscale equiaxed solidification model in which some approximations regarding solute transport at microscopic scale are put together in a new way and incorporated into macroscopic transport equations. For the latter, a term relating to the momentum exchange between the two phases is revised, and a modification for the grain packing algorithm is proposed. A modernized model for equiaxed dendrite growth is tested using a case of solidification of Sn-5 wt pct Pb alloy in a parallelepiped cavity that mimics the Hebditch–Hunt experiment. The results obtained using two approaches to calculate diffusion length are presented and compared both with each other and with numerical results from elsewhere. It is demonstrated that diffusion length has a crucial effect on the final segregation pattern.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Quasilinear model for energetic particle diffusion in radial and velocity space

A quasilinear model for passive energetic particle (EP) turbulent diffusion in radial and velocity space is fitted and tested against nonlinear gyrokinetic tokamak simulations with the GYRO code [J. Candy and R. E. Waltz, Phys. Rev. Lett. 91, 045001 (2003)]. Off diagonal elements of a symmetric positive definite 2 Multiplication-Sign 2 EP diffusion matrix account for fluxes up radial (energy) gradients driven by energy (radial) gradients of the EP velocity space distribution function. The quasilinear ratio kernel of the model is provided by a simple analytic formula for the EP radial and velocity space EP diffusivity relative to radial thermal ion energy diffusivity at each linear mode of the turbulence driven by the thermal plasma. The TGLF [G. M. Staebler, J. E. Kinsey, and R. E. Waltz, Phys. Plasmas 14, 0055909 (2007); ibid. 15, 0055908 (2008)] tokamak transport model provides the linear mode frequency and growth rates to the kernel as well as the nonlinear spectral weight for each mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

A preliminary sensitivity analysis of the coupled diffusion and chemistry model

The sensitivity of the coupled chemistry/diffusion model's outputs to a wide range of variation of the model's independent variables has been investigated. It is shown that the efficiency with which the now catalytic cycle destroys ambient O3 is extremely sensitive to the amount of NO emitted and to the relative rates of turbulent diffusion and chemical reactions. For representative conditions in the stratosphere, a tenfold variation of either the turbulence intensity or the reaction rate constant or the source strength can vary the efficiency from 1% to 50%. If the duration of Phase 3 is a significant fraction of the total residence time of the plume, then these efficiency variations can alter O3 depletion rates by more than a factor of two. These results, therefore, point toward those variables which must be accurately defined or measured if one is to adequately predict the effect of SST operations on the ambient inventory of O3 in the lower stratosphere.

Hilst, G. R.↗
DOE OSTI2017

Compact Models for Defect Diffusivity in Semiconductor Alloys.

Predicting transient effects caused by short - pulse neutron irradiation of electronic devices is an important part of Sandia's mission. For example , predicting the diffusion of radiation - induced point defects is needed with in Sandia's Qualification Alternative to the Sandia Pulsed Reactor (QASPR) pro gram since defect diffusion mediates transient gain recovery in QASPR electronic devices. Recently, the semiconductors used to fabricate radiation - hard electronic devices have begun to shift from silicon to III - V compounds such as GaAs, InAs , GaP and InP . An advantage of this shift is that it allows engineers to optimize the radiation hardness of electronic devices by using alloy s such as InGaAs and InGaP . However, the computer codes currently being used to simulate transient radiation effects in QASP R devices will need to be modified since they presume that defect properties (charge states, energy levels, and diffusivities) in these alloys do not change with time. This is not realistic since the energy and properties of a defect depend on the types of atoms near it and , therefore, on its location in the alloy. In particular, radiation - induced defects are created at nearly random locations in an alloy and the distribution of their local environments - and thus their energies and properties - evolves with time as the defects diffuse through the alloy . To incorporate these consequential effects into computer codes used to simulate transient radiation effects, we have developed procedures to accurately compute the time dependence of defect energies and properties and then formulate them within compact models that can be employed in these computer codes. In this document, we demonstrate these procedures for the case of the highly mobile P interstitial (I P ) in an InGaP alloy. Further dissemination only as authorized to U.S. Government agencies and their contractors; other requests shall be approved by the originating facility or higher DOE programmatic authority.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Density-Functional-Theory Modeling of Cation Diffusion in Bulk La 1 - x Sr x MnO 3 ± δ ( x = 0.0 – 0.25 ) for Solid-Oxide Fuel-Cell Cathodes

In this work, the A - and B -site cation migration pathways involving defect complexes in bulk La 1-x Sr x MnO 3±δ (LSM) at x = 0.0-0.25 are investigated based on density-functional-theory modeling for solid-oxide fuel-cell (SOFC) cathode applications. We propose a dominant A -site cation migration mechanism which involves an A -site cation (e.g., La$x\atop{A}$) V A "' of a V A "' -V B "' cluster, where La$x\atop{A}$, V A "' and V B "' are La 3+ , A-site vacancy, and B-site vacancy in bulk LSM, respectively, and V A "' -V B "' is the first nearest-neighbor V A "' and V B "' pair. This hop exhibits an approximately 1.6-eV migration barrier as compared to approximately 2.9 eV of the La$x\atop{A}$ hop into a V A "'. This decrease in the cation migration barrier is attributed to the presence of the V B "' relieving the electrostatic repulsion and steric constraints to the migrating A-site cations in the transition-state image configurations.

03 NATURAL GAS↗