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Results for “Conditional diffusion models”

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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Testing secondary models for the origin of radio mini-halos in galaxy clusters

We present an MHD simulation of the emergence of a radio minihalo in a galaxy cluster core in a “secondary” model, where the source of the synchrotron-emitting electrons is hadronic interactions between cosmic-ray protons with the thermal intracluster gas, an alternative to the “reacceleration model” where the cosmic ray electrons are reaccelerated by turbulence induced by core sloshing, which we discussed in an earlier work. We follow the evolution of cosmic-ray electron spectra and their radio emission using passive tracer particles, taking into account the time-dependent injection of electrons from hadronic interactions and their energy losses. We find that secondary electrons in a sloshing cluster core can generate diffuse synchrotron emission with luminosity and extent similar to observed radio minihalos. However, we also find important differences with our previous work. We find that the drop in radio emission at cold fronts is less prominent than that in our reacceleration-based simulations, indicating that in this flavor of the secondary model the emission is more spatially extended than in some observed minihalos. We also explore the effect of rapid changes in the magnetic field on the radio spectrum. While the resulting spectra in some regions are steeper than expected from stationary conditions, the change is marginal, with differences in the synchrotron spectral index of Δα ≲ 0.15–0.25, depending on the frequency band. This is a much narrower range than claimed in the best-observed minihalos and produced in the reacceleration model. Our results provide important suggestions to constrain these models with future observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Gravitational wave signals of electroweak phase transition triggered by dark matter

We study in this work a scenario that the universe undergoes a two step phase transition with the first step happened to the dark matter sector and the second step being the transition between the dark matter and the electroweak vacuums, where the barrier between the two vacuums, that is necessary for a strongly first order electroweak phase transition (EWPT) as required by the electroweak baryogenesis mechanism, arises at the tree-level. We illustrate this idea by working with the standard model (SM) augmented by a scalar singlet dark matter and an extra scalar singlet which mixes with the SM Higgs boson. We study the conditions for such pattern of phase transition to occur and especially for the strongly first order EWPT to take place, as well as its compatibility with the basic requirements of a successful dark matter, such as observed relic density and constraints of direct detections. We further explore the discovery possibility of this pattern EWPT by searching for the gravitational waves generated during this process in spaced based interferometer, by showing a representative benchmark point of the parameter space that the generated gravitational waves fall within the sensitivity of eLISA, DECIGO and BBO.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Microstructural evolution of thin polycrystalline metallic films under extreme conditions

Thin films are materials systems that are widely used in applications ranging from electronics and optical devices to industrial and biomedical ones. However, these systems are unstable against various homogenization processes and aging mechanisms (grain growth, coarsening, surface evolution, and diffusion of species) even at low service temperatures. In this work, we examine the role of various aspects of microstructure (grain boundary types and characters, free surfaces, surface diffusion, and thermal grooves) on the thermal aging of such systems. Existing experimental tools will be leveraged to characterize thin films, i.e., in-situ quantitative thermal annealing, and provide direct comparisons to predications emerging from a recently developed meso-scale model via Precession Electron Diffraction (PED). Parametric studies will be conducted to gain insights on the role of each of the aforementioned aspects of microstructure on the dynamics. Herein, we will focus on “hard” gold thin films (with alloying elements like Co, Ni, or Fe) as they are materials of choice in a wide range of applications at Sandia. Initially, pure gold systems are examined and future studies will focus on microstructure evolution in the presence of alloying elements and second-phase particles.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Reactive impinging-flow technique for polymer-electrolyte-fuel-cell electrode-defect detection

Reactive impinging flow (RIF) is a novel quality-control method for defect detection (i.e., reduction in Pt catalyst loading) in gas-diffusion electrodes (GDEs) on weblines. The technique uses infrared thermography to detect temperature of a nonflammable (<4% H 2 ) reactive mixture of H 2 /O 2 in N 2 impinging and reacting on a Pt catalytic surface. In this article, different GDE size defects (with catalyst-loading reductions of 25, 50, and 100%) are detected at various webline speeds (3.048 and 9.144 m min -1 ) and gas flowrates (32.5 or 50 standard L min -1 ). Furthermore, a model is developed and validated for the technique, and it is subsequently used to optimize operating conditions and explore the applicability of the technique to a range of defects. The model suggests that increased detection can be achieved by recting more of the impinging H 2 , which can be accomplished by placing blocking substrates on the top, bottom, or both of the GDE; placing a substrate on both results in a factor of four increase in the temperature differential, which is needed for smaller defect detection. Lastly, overall, the RIF technique is shown to be a promising route for in-line, high-speed, large-area detection of GDE defects on moving weblines.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Model‐Based Interpretation of Solute Exports and Carbon Partitioning During Shale Weathering in a Mountainous Hillslope

The weathering of sedimentary rocks in high-elevation catchments influences freshwater quality and the global carbon cycle. While individual biogeochemical mechanisms involved in this process are relatively well understood, quantifying their contributions to solute export and carbon fluxes under natural, transient conditions remains challenging. Here, we implement a numerical multidimensional and multiphase model to simulate coupled hydrological and biogeochemical processes in a shale-underlain, snow-dominated hillslope in the Rocky Mountains, Colorado. The model captures the dynamic interplay between soil respiration, mineral weathering, and climate-driven hydrological forcing, reproducing observed soil CO 2 dynamics, groundwater chemistry, and subsurface flow. Our results reveal that seasonal snowmelt enhances carbonate weathering by promoting the infiltration of CO 2 -rich water to depth, while pyrite oxidation is primarily sensitive to low water saturation that facilitates O 2 diffusion through the regolith. Topography modulates the spatial distribution of shale weathering, as steeper slopes enhance lateral drainage, favoring the delivery of reactants to greater depths. While shale weathering at our site acts as a transient carbon sink, with silicates and carbonates buffering acidity and promoting atmospheric CO 2 consumption (1% of soil-derived CO 2 ), the exported dissolved inorganic carbon is predominantly geogenic (∼73%). Consequently, when accounting for long-term marine carbonate precipitation. The current weathering regime represents a net source of carbon to the atmosphere. The oxidation of pyrite and petrogenic organic carbon together release approximately 0.9 mol·m −2 ·yr −1 of CO 2 . Our findings highlight the role of topography, hydroclimate, and the coupling between acid-base reactions in shaping the carbon balance and the solute exports in mountainous critical zones.

carbon cycling↗
DOE OSTI2016

Estimation of water diffusion coefficient into polycarbonate at different temperatures using numerical simulation

Nowadays, many electronic systems are exposed to harsh conditions of relative humidity and temperature. Mass transport properties of electronic packaging materials are needed in order to investigate the influence of moisture and temperature on reliability of electronic devices. Polycarbonate (PC) is widely used in the electronics industry. Thus, in this work the water diffusion coefficient into PC is investigated. Furthermore, numerical methods used for estimation of the diffusion coefficient and their assumptions are discussed. 1D and 3D numerical solutions are compared and based on this, it is shown how the estimated value can be different depending on the choice of dimensionality in the model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Stellar influence on heavy ion escape from unmagnetized exoplanets

Abstract Planetary habitability is in part determined by the atmospheric evolution of a planet; one key component of such evolution is escape of heavy ions to space. Ion-loss processes are sensitive to the plasma environment of the planet, dictated by the stellar wind and stellar radiation. These conditions are likely to vary from what we observe in our own Solar system when considering a planet in the habitable zone around an M-dwarf. Here, we use a hybrid global plasma model to perform a systematic study of the changing plasma environment and ion escape as a function of stellar input conditions, which are designed to mimic those of potentially habitable planets orbiting M-dwarfs. We begin with a nominal case of a solar wind experienced at Mars today, and incrementally modify the interplanetary magnetic field orientation and strength, dynamic pressure, and Extreme Ultraviolet input. We find that both ion-loss morphology and overall rates vary significantly, and in cases where the stellar wind pressure was increased, the ion loss began to be diffusion or production limited with roughly half of all produced ions being lost. This limit implies that extreme care must be taken when extrapolating loss processes observed in the Solar system to extreme environments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Modelling and simulation of brinicle formation

Below the Arctic sea ice, under the right conditions, a flux of icy brine flows down into the sea. The icy brine has a much lower fusion point and is denser than normal seawater. As a result, it sinks while freezing everything around it, forming an ice channel called a brinicle (also known as ice stalactite). In this paper, we develop a mathematical model for this phenomenon, assuming cylindrical symmetry. The fluid is considered to be viscous and quasi-stationary. The heat and salt transport are weakly coupled to the fluid motion and are modelled with the corresponding conservation equations, accounting for diffusive and convective effects. Finite-element discretization is employed to solve the coupled system of partial differential equations. We find that the model can capture the general behaviour of the physical system and generate brinicle-like structures while also recovering dendrite composition, which is a physically expected feature aligned with previous experimental results. This represents, to our knowledge, the first complete model proposed that captures the global structure of the physical phenomenon even though it has some discrepancies, such as brine accumulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Initial Coupling of the RELAP-7 and PRONGHORN Applications

Modern nuclear reactor safety codes require the ability to solve detailed coupled neutronic- thermal fluids problems. For larger cores, this implies fully coupled higher dimensionality spatial dynamics with appropriate feedback models that can provide enough resolution to accurately compute core heat generation and removal during steady and unsteady conditions. The reactor analysis code PRONGHORN is being coupled to RELAP-7 as a first step to extend RELAP’s current capabilities. This report details the mathematical models, the type of coupling, and the testing results from the integrated system. RELAP-7 is a MOOSE-based application that solves the continuity, momentum, and energy equations in 1-D for a compressible fluid. The pipe and joint capabilities enable it to model parts of the power conversion unit. The PRONGHORN application, also developed on the MOOSE infrastructure, solves the coupled equations that define the neutron diffusion, fluid flow, and heat transfer in a full core model. The two systems are loosely coupled to simplify the transition towards a more complex infrastructure. The integration is tested on a simplified version of the OECD/NEA MHTGR-350 Coupled Neutronics-Thermal Fluids benchmark model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Impact of Radiogenic Heating on the Formation Conditions of Comet 67P/Churyumov–Gerasimenko

Because of the high fraction of refractory material present in comets, the heat produced by the radiogenic decay of elements such as aluminum and iron can be high enough to induce the loss of ultravolatile species such as nitrogen, argon, or carbon monoxide during their accretion phase in the protosolar nebula (PSN). Here, we investigate how heat generated by the radioactive decay of {sup 26}Al and {sup 60}Fe influences the formation of comet 67P/Churyumov–Gerasimenko, as a function of its accretion time and the size of its parent body. We use an existing thermal evolution model that includes various phase transitions, heat transfer in the ice-dust matrix, and gas diffusion throughout the porous material, based on thermodynamic parameters derived from Rosetta observations. Two possibilities are considered: either, to account for its bilobate shape, 67P/Churyumov–Gerasimenko was assembled from two primordial ∼2 km sized planetesimals, or it resulted from the disruption of a larger parent body with a size corresponding to that of comet Hale–Bopp (∼70 km). To fully preserve its volatile content, we find that either 67P/Churyumov–Gerasimenko’s formation was delayed between ∼2.2 and 7.7 Myr after that of Ca–Al-rich Inclusions in the PSN or the comet’s accretion phase took place over the entire time interval, depending on the primordial size of its parent body and the composition of the icy material considered. Our calculations suggest that the formation of 67P/Churyumov–Gerasimenko is consistent with both its accretion from primordial building blocks formed in the nebula or from debris issued from the disruption of a Hale–Bopp-like body.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Thermal diffusivity and thermal conductivity of SiC composite tubes: the effects of microstructure and irradiation

Cladding thermal conductivity is an important physical property in assessing the performance of silicon carbide (SiC)-cladded fuels for nuclear reactors. However, there is a significant lack of reliable data, particularly for irradiated materials, because the geometry complicates the measurement. This study investigates the thermal diffusivity of coupons with a curvature, machined from SiC fiber–reinforced SiC matrix composite tubes, with and without neutron irradiation under light water reactor–relevant temperature and dose conditions. The tested materials included full composite and duplex SiC composite tubes. The measurements were conducted using a modern flash diffusivity apparatus. The analyzed area on the specimen during diffusivity testing was reduced for improved measurement accuracy due to sample curvature. Post-irradiation measurements showed that the effects of neutron irradiation on thermal conductivity (e.g. thermal defect resistivity) are different between SiC composite plates versus tubes. The difference was explained by higher matrix density of the tube than the plate. This study provides reliable thermal properties of prototypic SiC composite tubes useful for fuel performance modeling of SiC-based cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride

Mutual diffusion coefficients of all 20 binary liquid mixtures that can be formed out of methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride without a miscibility gap are studied at ambient conditions of temperature and pressure in the entire composition range. The considered mixtures show a varying mixing behavior from almost ideal to strongly non-ideal. Predictive molecular dynamics simulations employing the Green-Kubo formalism are carried out. Radial distribution functions are analyzed to gain an understanding of the liquid structure influencing the diffusion processes. It is shown that cluster formation in mixtures containing one alcoholic component has a significant impact on the diffusion process. The estimation of the thermodynamic factor from experimental vapor-liquid equilibrium data is investigated, considering three excess Gibbs energy models, i.e., Wilson, NRTL, and UNIQUAC. It is found that the Wilson model yields the thermodynamic factor that best suits the simulation results for the prediction of the Fick diffusion coefficient. Four semi-empirical methods for the prediction of the self-diffusion coefficients and nine predictive equations for the Fick diffusion coefficient are assessed and it is found that methods based on local composition models are more reliable. Finally, the shear viscosity and thermal conductivity are predicted and in most cases favorably compared with experimental literature values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Thermal pressure in the cold neutral medium of nearby galaxies

Dynamic and thermal processes regulate the structure of the multiphase interstellar medium (ISM), and ultimately establish how galaxies evolve through star formation. Thus, to constrain ISM models and better understand the interplay of these processes, it is of great interest to measure the thermal pressure (P{sub th}) of the diffuse, neutral gas. By combining [C ii] 158 μm, H i, and CO data from 31 galaxies selected from the Herschel KINGFISH sample, we have measured thermal pressures in 534 predominantly atomic regions with typical sizes of ∼1 kiloparsec. We find a distribution of thermal pressures in the P{sub th}/k∼10{sup 3}--10{sup 5} K cm{sup −3} range. For a sub-sample of regions with conditions similar to those of the diffuse, neutral gas in the Galactic plane, we find thermal pressures that follow a log-normal distribution with a median value of P{sub th}/k ≈ 3600 K cm{sup −3}. These results are consistent with thermal pressure measurements using other observational methods. We find that P{sub th} increases with radiation field strength and star formation activity, as expected from the close link between the heating of the gas and the star formation rate. Our thermal pressure measurements fall in the regime where a two-phase ISM with cold and warm neutral media could exist in pressure equilibrium. Finally, we find that the midplane thermal pressure of the diffuse gas is about ∼30% of the vertical weight of the overlying ISM, consistent with results from hydrodynamical simulations of self-regulated star formation in galactic disks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Phase-field simulations of GaN growth by selective area epitaxy from complex mask geometries

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. The model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. The model provides a route to optimize masks and processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Plant transpiration and groundwater dynamics in water‐limited climates: Impacts of hydraulic redistribution

Abstract The role of groundwater in sustaining plant transpiration constitutes an important but not well‐understood aspect of the interactions between groundwater, vegetation, the land surface, and the atmosphere. The effect of the hydraulic redistribution (HR) process by plant roots on the interplay between plant transpiration and groundwater dynamics under water‐limited climates is investigated by using the Variable Infiltration Capacity Plus (VIC+) land surface model. Numerical experiments, with or without explicitly considering HR, are conducted on soil columns over a range of groundwater table depths (GWTDs) under different vegetative land covers, soil types, and precipitation conditions. When HR is not included, this study obtains transpiration–GWTD relationships consistent with those from watershed studies that do not include HR. When HR is included, the transpiration–GWTD relationships are modified. The modification introduced by HR is manifested in the soil moisture of the root zone. The mechanism of HR is explained by detailing the roles of the hydraulically redistributed water, the upward diffusion of soil water, and the daytime root uptake. We have found that HR is particularly important in water‐limited climates under which plants have high transpiration demand. At the beginning stage of a dry period, HR modulates the severe impacts that climate has on plant transpiration. Only after a prolonged dry period, impacts of HR are lessened when the groundwater table drops below the depth of water uptake by roots and are diminished when plant transpiration is decoupled from groundwater dynamics.

Luo, Xiangyu↗
DOE OSTI2015

Classical density functional theory for methane adsorption in metal‐organic framework materials

Natural gas is considered as a promising alternative to petroleum as the next generation of primary transportation fuel owing to relatively smaller carbon footprint and lower SO x /NO x emissions and to fast developments of shale gas in recent years. Since the volumetric energy density of methane amounts to only about 1% of that of gasoline at ambient conditions, natural gas storage represents one of the key challenges for prevalent deployment of natural gas vehicles. In this work, we present a molecular thermodynamic model potentially useful for high‐throughput screening of nanoporous materials for natural gas storage. We investigate methane adsorption in a large library of metal‐organic frameworks (MOFs) using four versions of classical density functional theory (DFT) and calibrate the theoretical predictions with extensive simulation data for total gas uptake and delivery capacity. In combination with an extended excess entropy scaling method, the classical DFT is also used to predict the self‐diffusion coefficients of the confined gas in several top‐ranked MOFs. The molecular thermodynamic model has been used to identify promising MOF materials and possible variations of operation parameters to meet the Advanced Research Projects Agency‐Energy (ARPA‐E) target set by the U.S. Department of Energy for natural gas storage. © 2015 American Institute of Chemical Engineers AIChE J , 61: 3012–3021, 2015

Fu, Jia↗
DOE OSTI2014

Bridging the Transition from Mesoscale to Microscale Turbulence in Numerical Weather Prediction Models

With a focus towards developing multiscale capabilities in numerical weather prediction models, the specific problem of the transition from the mesoscale to the microscale is investigated. For that purpose, idealized one-way nested mesoscale to large-eddy simulation (LES) experiments were carried out using the Weather Research and Forecasting model framework. It is demonstrated that switching from one-dimensional turbulent diffusion in the mesoscale model to three-dimensional LES mixing does not necessarily result in an instantaneous development of turbulence in the LES domain. However, very large fetches are needed for the natural transition to turbulence to occur. The computational burden imposed by these long fetches necessitates the development of methods to accelerate the generation of turbulence on a nested LES domain forced by a smooth mesoscale inflow. To that end, four new methods based upon finite amplitude perturbations of the potential temperature field along the LES inflow boundaries are developed, and investigated under convective conditions. Each method accelerated the development of turbulence within the LES domain, with two of the methods resulting in a rapid generation of production and inertial range energy content associated to microscales that is consistent with non-nested simulations using periodic boundary conditions. The cell perturbation approach, the simplest and most efficient of the best performing methods, was investigated further under neutral and stable conditions. Successful results were obtained in all the regimes, where satisfactory agreement of mean velocity, variances and turbulent fluxes, as well as velocity and temperature spectra, was achieved with reference non-nested simulations. In contrast, the non-perturbed LES solution exhibited important energy deficits associated to a delayed establishment of fully-developed turbulence. The cell perturbation method has negligible computational cost, significantly accelerates the generation of realistic turbulence, and requires minimal parameter tuning, with the necessary information relatable to mean inflow conditions provided by the mesoscale solution.

17 WIND ENERGY↗