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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Light scattering by a rough surface of human skin. 2. Diffuse reflectance

Based on the previously calculated luminance factors, we have investigated the integral characteristics of light reflection from a rough surface of the skin with large-scale inhomogeneities under various conditions of the skin illumination. Shadowing of incident and scattered beams by relief elements is taken into account. Diffuse reflectances by the Gaussian and the quasi-periodic surfaces are compared and, in general, both these roughness models are shown to give similar results. We have studied the effect of the angular structure of radiation multiply scattered deep in the tissue and the refraction of rays as they propagate from the dermis to the surface of the stratum corneum on the reflection characteristics of the skin surface. The importance of these factors is demonstrated. The algorithms constructed can be included in the schemes of calculation of the light fields inside and outside the medium in solving various direct and inverse problems of optics of biological tissues. (biophotonics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Neutron Tunneling: A New Mechanism to Power Explosive Phenomena in Neutron Stars, Magnetars, and Neutron Star Mergers

Neutron tunneling between neutron-rich nuclei in inhomogeneous dense matter encountered in neutron star crusts can release enormous energy on a short timescale to power explosive phenomena in neutron stars. In this work, we clarify aspects of this process that can occur in the outer regions of neutron stars when oscillations or cataclysmic events increase the ambient density. We use a time-dependent Hartree–Fock–Bogoliubov formalism to determine the rate of neutron diffusion and find that large amounts of energy can be released rapidly. The roles of nuclear binding, two-body interaction, and pairing in neutron diffusion times are investigated. We consider a one-dimensional quantum diffusion model and extend our analysis to study the impact of diffusion in three dimensions. Here, we find that these novel neutron transfer reactions can generate energy in the amount of ≃ 10 40 –10 44 erg under suitable conditions and assumptions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Conservation laws and effective hadronization models

Hadronization models based on local string-breaking dynamics are typically Markovian by construction, yet the physical ensemble of final states is shaped by global constraints that couple the entire fragmentation trajectory. Recasting hadronization as a conditioned stochastic diffusion process provides a precise mathematical resolution to this tension. In particular, this language reveals explicitly that constraints stemming from conservation laws induce non-Markovian correlations between otherwise independent fragmentation steps, and that these correlations can be absorbed exactly into a renormalization of the local dynamics through a Doob $h$-transform. We develop this formalism for a $q\bar{q}$ string in the chiral limit, where the longitudinal-transverse factorization of the Lund kernel becomes exact, enabling systematic power counting and clean ultraviolet (UV)/infrared (IR) separation. The dynamics organize naturally into a tower of effective theories distinguished by the remaining string mass, spanning a UV fixed point with scale-invariant transport coefficients, an intermediate regime where transverse phase space induces controlled running, and an IR boundary layer where non-local effects enter at leading order. The tower exhibits genuine Wilsonian structure, including $β$-functions, anomalous dimensions, and systematic matching conditions. The resulting framework achieves a clean factorization of universal microscopic fragmentation dynamics from infrared constraint effects, and opens new directions for both the theoretical analysis and practical simulation of hadronization.

Menzo, Tony [Alabama U.; Fermilab] (ORCID:00000002↗
DOE OSTI2019

Porosity Prediction in A356 Wheel Casting

A FLUENT™-based thermal-fluid-compositional model has been developed and applied to a low-pressure, die-cast, A356 aluminum alloy wheel to explore the effects of macro-segregation of hydrogen and late-stage liquid encapsulation on pore formation during solidification. Based on the evolution of temperature, pressure, and hydrogen concentration in the liquid output from FLUENT, the porosity size distribution has been predicted at a number of locations in a commercially produced wheel using an in-house micro-porosity model. The porosity model incorporates pore nucleation kinetics based on hydrogen supersaturation, and two modes of pore growth: the first, occurring at low solid fractions is based on hydrogen diffusion; and the second, occurring at high solid fractions is based on conservation of volume. Samples from a commercially cast wheel have been analyzed using X-ray micro-tomography to provide basic validation of the micro-porosity model. The predicted results showed that the evolution in pressure has the dominant effect on pore growth, but only under conditions where pores have nucleated prior to late-stage liquid encapsulation. Otherwise, the cooling rate appears to have the dominant effect. The accuracy of the model is discussed in terms of the predicted pore size distribution and number density of pores. Areas for continued development are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Higher-order compositional modeling of three-phase flow in 3D fractured porous media based on cross-flow equilibrium

Numerical simulation of multiphase compositional flow in fractured porous media, when all the species can transfer between the phases, is a real challenge. Despite the broad applications in hydrocarbon reservoir engineering and hydrology, a compositional numerical simulator for three-phase flow in fractured media has not appeared in the literature, to the best of our knowledge. In this work, we present a three-phase fully compositional simulator for fractured media, based on higher-order finite element methods. To achieve computational efficiency, we invoke the cross-flow equilibrium (CFE) concept between discrete fractures and a small neighborhood in the matrix blocks. We adopt the mixed hybrid finite element (MHFE) method to approximate convective Darcy fluxes and the pressure equation. This approach is the most natural choice for flow in fractured media. The mass balance equations are discretized by the discontinuous Galerkin (DG) method, which is perhaps the most efficient approach to capture physical discontinuities in phase properties at the matrix-fracture interfaces and at phase boundaries. In this work, we account for gravity and Fickian diffusion. The modeling of capillary effects is discussed in a separate paper. We present the mathematical framework, using the implicit-pressure-explicit-composition (IMPEC) scheme, which facilitates rigorous thermodynamic stability analyses and the computation of phase behavior effects to account for transfer of species between the phases. A deceptively simple CFL condition is implemented to improve numerical stability and accuracy. We provide six numerical examples at both small and larger scales and in two and three dimensions, to demonstrate powerful features of the formulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Experimental determination of single-crystal halite thermal conductivity, diffusivity and specific heat from -75°C to 300°C

The thermal properties of halite have broad practical importance, from design and long-term modeling of nuclear waste repositories to analysis and performance assessment of underground natural gas, petroleum and air storage facilities. Using a computer-controlled transient plane source method, single-crystal halite thermal conductivity, thermal diffusivity and specific heat were measured from -75°C to 300°C. These measurements reproduce historical high-temperature experiments and extend the lower temperature extreme into cryogenic conditions. Measurements were taken in 25-degree increments from -75°C to 300°C. Over this temperature range, thermal conductivity decreases by a factor of 3.7, from 9.975 to 2.699 W/mK , and thermal diffusivity decreases by a factor of 3.6, from 5.032 to 1.396 mm²/s. Specific heat does not appear to be temperature dependent, remaining near 2.0 MJ/m³K at all temperatures. This work is intended to develop and expand the existing dataset of halite thermal properties, which are of particular value in defining the parameters of salt storage thermophysical models. The work was motivated by a need for thermal conductivity values in a mixture theory model used to determine bulk thermal conductivity of reconsolidating crushed salt.

58 GEOSCIENCES↗
DOE OSTI2016

Understanding of corrosion mechanisms after irradiation: effect of ion irradiation of the oxide layers on the corrosion rate of M5 - 2016-0081

Irradiation damage in fuel cladding material is mainly caused by the neutron flux that results from fission reactions occurring in the fuel. To avoid the constraints inherent in handling radioactive material, the irradiation effects on the corrosion resistance of zirconium alloys can be studied by irradiating the materials with ions. We performed an original experiment using ion irradiation to more specifically study the influence of irradiation damage in the oxide on the corrosion rate of M5{sup R}. It has been established that irradiation with a 1.3-MeV helium ion at a fluence of 10{sup 17} cm{sup -2} results in significant modifications of oxide properties, oxygen diffusion flux, and oxidation kinetics, as evidenced by Raman spectroscopy, secondary ion mass spectrometry (SIMS) analyses, and measurements of mass gains. A newly identified Raman vibration band at 712 cm{sup -1} was linked to the presence of irradiation defects and allowed the evolution of their concentrations to be followed. The oxygen diffusion flux was significantly reduced after irradiation partly due to a surface concentration decrease of oxygen. The defects remained present in the oxide after 100 days of annealing in pressurized water reactor (PWR) conditions and were thus very stable in PWR conditions, which probably means that these defects would be stable in the reactor. According to the kinetics and in agreement with the results obtained by SIMS analyses, the oxidation rate was significantly reduced after ion irradiation, and this effect remained beyond 100 days in agreement with the high stability of irradiation defects in PWR conditions. An original model described quite well the oxidation kinetic results. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2018

Averaging Principle for the Higher Order Nonlinear Schrödinger Equation with a Random Fast Oscillation

This work concerns the problem associated with averaging principle for a higher order nonlinear Schrödinger equation perturbed by a oscillating term arising as the solution of a stochastic reaction–diffusion equation evolving with respect to the fast time. This model can be translated into a multiscale stochastic partial differential equations. Stochastic averaging principle is a powerful tool for studying qualitative analysis of stochastic dynamical systems with different time-scales. To be more precise, under suitable conditions, we prove that there is a limit process in which the fast varying process is averaged out and the limit process which takes the form of the higher order nonlinear Schrödinger equation is an average with respect to the stationary measure of the fast varying process. Finally, by using the Khasminskii technique we can obtain the rate of strong convergence for the slow component towards the solution of the averaged equation, and as a consequence, the system can be reduced to a single higher order nonlinear Schrödinger equation with a modified coefficient.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A coupled DEM-IMB-LBM model for simulating methane hydrate exploitation involving particle dissolution

The coupled discrete element and lattice Boltzmann method using an immersed moving boundary scheme was extended to simulate methane hydrate exploitation involving mass transport and particle dissolution. In this coupled DEM-IMB-LBM model, a new Dirichlet-type thermal boundary condition is extended to simulate moving curved boundaries with constant concentration. A novel periodic boundary including an efficient searching algorithm for particle contact is proposed to reduce the computational cost and boundary effect. So, this model is validated by two numerical examples: a circular particle with concentration convection-diffusion moving in a horizontal channel and mass transport from a cylinder particle in a simple shear flow. The numerical results obtained from the proposed model agree well with previous studies. To further demonstrate the capacity of the proposed model, simulations of methane hydrate exploitation including two formations in marine sediments are carried out. The numerical results indicate that the coupled DEM-IMB-LBM is not only capable of simulating the dissolution of hydrate particles at the grain level, but also recover the sand erosion and migration process in a fundamental perspective during the methane hydrate exploitation process.

42 ENGINEERING↗
DOE OSTI2016

A kinetic model for stress generation in thin films grown from energetic vapor fluxes

We have developed a kinetic model for residual stress generation in thin films grown from energetic vapor fluxes, encountered, e.g., during sputter deposition. The new analytical model considers sub-surface point defects created by atomic peening, along with processes treated in already existing stress models for non-energetic deposition, i.e., thermally activated diffusion processes at the surface and the grain boundary. According to the new model, ballistically induced sub-surface defects can get incorporated as excess atoms at the grain boundary, remain trapped in the bulk, or annihilate at the free surface, resulting in a complex dependence of the steady-state stress on the grain size, the growth rate, as well as the energetics of the incoming particle flux. We compare calculations from the model with in situ stress measurements performed on a series of Mo films sputter-deposited at different conditions and having different grain sizes. The model is able to reproduce the observed increase of compressive stress with increasing growth rate, behavior that is the opposite of what is typically seen under non-energetic growth conditions. On a grander scale, this study is a step towards obtaining a comprehensive understanding of stress generation and evolution in vapor deposited polycrystalline thin films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Influence of Gaussian disorder and exponential traps on charge carriers transport and recombination in single layer polymer light-emitting diodes based on PFO as emitting layer

In this paper, we study the transport and recombination mechanisms of charge carriers in a single layer PLED device based on PFO as emitting layer with considering Gaussian disorder, exponential distribution of traps, Poole–Frankel type field dependent hopping mobility and field independent effective transport hopping energy models. For this purpose, we use the one-dimensional and time-independent drift–diffusion model for simulation of electrical and optical characteristics of the PFO based PLED devices such as current density–luminance–voltage (J–L–V), recombination rate and singlet exciton density profile in steady-state and room temperature conditions. Also, we study the influence of the characteristic temperature and density of electron traps on the performance of devices at different voltages. Another topic is analyzing the current density–voltage characteristics of uni-polar devices (hole only or electron only) by using the well known expressions for trap-limited current and space charge-limited current and comparing them with simulation results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A Rate-Theory–Phase-Field Model of Irradiation-Induced Recrystallization in UMo Nuclear Fuels

Experiments showed that recrystallization dramatically speeds up the gas bubble swelling kinetics in metallic UMo fuels. In this work a recrystallization model is developed to study the effect of microstructures and radiation conditions on recrystallization kinetics. The model integrates the rate theory of intra-granular gas bubble and interstitial loop evolution and a phase field model of recrystallization zone evolution. A fast passage method is employed to describe one dimensional diffusion of interstitials which have diffusivity several order magnitude larger than that of the fission gas Xe. With the model, the effect of grain sizes on recrystallization kinetics is simulated.

Hu, Shenyang↗
DOE OSTI2025

MX precipitate behavior in an irradiated advanced Fe-9Cr steel: Helium effects on phase stability

As part of an ongoing series aimed at optimizing Fe-9Cr reduced activation ferritic/martensitic (RAFM) alloys for fusion energy systems, this study explores MX precipitate behavior under dual-ion irradiations, specifically examining correlations between helium transmutation and irradiation-induced damage. Utilizing single and dual-beam ion irradiation, the research explores the combined effects of helium (10–25 appm He/dpa), temperature (400–600 °C), and damage levels (15–100 dpa) on the microstructural evolution of CNA9 steel, a variant of Castable Nanostructured Alloys (CNAs). The study demonstrates that helium co-implantation hinders radiation-enhanced coarsening of MX-TiC precipitates at 500 and 600 °C, maintaining MX-TiC precipitate stability at moderate damage levels (15 dpa) but failing to prevent complete precipitate dissolution at higher damage levels (≥50 dpa) when irradiated at 500 °C. Here, a generalized precipitate stability model suggests that helium-induced suppression of diffusion alters the balance between recoil resolution and back diffusion for MX-TiC precipitates, enhancing the current understanding of precipitate behavior under damage and transmutation simulated dual-ion irradiation conditions.

Characterization↗
DOE OSTI2013

Micromodel Investigation of Transport Effect on the Kinetics of Reductive Dissolution of Hematite

Reductive dissolution of hematite in porous media was investigated using a micromodel with realistic pore network structures that include distinctive advection domain, macro-pores and micro-pores created in silicon substrate. The micromodel pore surface was sputter deposited with a thin layer (230 nm) of hematite. The hematite in the micromodel was reduced by injecting pH-varying solutions containing a reduced form of flavin mononucleotide (FMNH2), a biogenic soluble electron transfer mediator produced by Shewanella species. The reduction kinetics was determined by measuring effluent Fe(II) concentration and by spectroscopically monitoring the hematite dissolution front in the micromodel. Batch experiment was also performed to estimate the hematite reduction rate under the well-mixed condition. The results showed a significant spatial variation in local redox reaction rate that was controlled by the coupled diffusion and reaction. The overall rate of the redox reaction in the micromodel required a three-domain numerical model to effectively describe with distinctive rate parameters in different pore domains. Results from this study demonstrated the important scaling effect when extrapolating geochemical or biogeochemical reaction rate from batch reactor to porous media and indicated a significant control of physical transport mechanisms on the reaction rate scaling.

Reactive transport, porous media, hematite↗
DOE OSTI2018

Modeling gas-diffusion electrodes for CO 2 reduction

CO 2 reduction conducted in electrochemical cells with planar electrodes immersed in an aqueous electrolyte is severely limited by mass transport across the hydrodynamic boundary layer. This limitation can be minimized by use of vapor-fed, gas-diffusion electrodes (GDEs), enabling current densities that are almost two orders of magnitude greater at the same applied cathode overpotential than what is achievable with planar electrodes in an aqueous electrolyte. The addition of porous cathode layers, however, introduces a number of parameters that need to be tuned in order to optimize the performance of the GDE cell. In this study, we develop a multiphysics model for gas diffusion electrodes for CO 2 reduction and used it to investigate the interplay between species transport and electrochemical reaction kinetics. The model demonstrates how the local environment near the catalyst layer, which is a function of the operating conditions, affects cell performance. Finally, we also examine the effects of catalyst layer hydrophobicity, loading, porosity, and electrolyte flowrate to help guide experimental design of vapor-fed CO 2 reduction cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Mesoscale elucidation of laser-assisted chemical deposition of Sn nanostructured electrodes

Nanostructured tin (Sn) is a promising high-capacity electrode for improved performance in lithium-ion batteries for electric vehicles. In this work, Sn nanoisland growth for nanostructured electrodes assisted by the pulse laser irradiation has been investigated based on a mesoscale modeling formalism. The influence of pertinent processing conditions, such as pulse duration, heating/cooling rates, and atom flux, on the Sn nanostructure formation is specifically considered. The interaction between the adsorbed atom and the substrate, represented by the adatom diffusion barrier, is carefully studied. It is found that the diffusion barrier predominantly affects the distribution of Sn atoms. For both α-Sn and β-Sn, the averaged coordination number is larger than 3 when the diffusion barrier equals to 0.15 eV. The averaged coordination number decreases as the diffusion barrier increases. The substrate temperature, which is determined by heating/cooling rates and pulse duration, can also affect the formation of Sn nanoislands. For α-Sn, when applied low heating/cooling rates, nanoislands cannot form if the diffusion barrier is larger than 0.35 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Floating potential of emitting surfaces in plasmas with respect to the space potential

The potential difference between a floating emitting surface and the plasma surrounding it has been described by several sheath models, including the space-charge-limited sheath, the electron sheath with high emission current, and the inverse sheath produced by charge-exchange ion trapping. Our measurements reveal that each of these models has its own regime of validity. We determine the potential of an emissive filament relative to the plasma potential, emphasizing variations in emitted current density and neutral particle density. The potential of a filament in a diffuse plasma is first shown to vanish, consistent with the electron sheath model and increasing electron emission. In a denser plasma with ample neutral pressure, the floating filament potential is positive, as predicted by a derived ion trapping condition. In conclusion, the filament floated negatively in a third plasma, where flowing ions and electrons and nonnegligible electric fields may have disrupted ion trapping. Depending on the regime chosen, emitting surfaces can float positively or negatively with respect to the plasma potential.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Unraveling the adsorption-limited hydrogen oxidation reaction at palladium surface via in situ electron microscopy

Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H 2 O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance but also serves as a classical model for investigating fundamental mechanisms, including adsorption and reactions between adsorbates. Nonetheless, the governing mechanisms and kinetics of its intermediate reaction stages under varying gas conditions remain elusive. This is attributed to the intricate interplay between adsorption, atomic diffusion, and concurrent phase transformation of catalyst. Herein, the Pd-catalyzed, water-forming hydrogen oxidation is studied in situ, to investigate intermediate reaction stages via gas cell transmission electron microscopy. The dynamic behaviors of water generation, associated with reversible palladium hydride formation, are captured in real time with a nanoscale spatial resolution. Our findings suggest that the hydrogen oxidation rate catalyzed by Pd is significantly affected by the sequence in which gases are introduced. Through direct evidence of electron diffraction and density functional theory calculation, we demonstrate that the hydrogen oxidation rate is limited by precursors’ adsorption. These nanoscale insights help identify the optimal reaction conditions for Pd-catalyzed hydrogen oxidation, which has substantial implications for water production technologies. The developed understanding also advocates a broader exploration of analogous mechanisms in other metal-catalyzed reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗