Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Diffusion model”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electromagnetic Torque in Tokamaks with Toroidal Asymmetries

Lithium and boron coatings are applied to the walls of many tokamaks to enhance performance and protect the underlying substrates. Li and B-coated high-Z substrates are planned for use in NSTX-U and are a candidate plasma-facing component (PFC) for DEMO. However, previous measurements of Li evaporation and thermal sputtering on low-flux devices indicate that the Li temperature permitted on such devices may be unacceptably low. Thus it is crucial to characterize gross and net Li erosion rates under high-flux plasma bombardment. Additionally, no quantitative measurements have been performed of the erosion rate of a boron-coated PFC during plasma bombardment. A realistic model for the compositional evolution of a Li layer under D bombardment was developed that incorporates adsorption, implantation, and diffusion. A model was developed for temperature-dependent mixed-material Li-D erosion that includes evaporation, physical sputtering, chemical sputtering, preferential sputtering, and thermal sputtering. The re-deposition fraction of a Li coating intersecting a linear plasma column was predicted using atomic physics information and by solving the Li continuity equation. These models were tested in the Magnum-PSI linear plasma device at ion fluxes of 10^23-10^24 m^-2 s^-1 and Li surface temperatures less than 800 degrees C. Li erosion was measured during bombardment with a neon plasma that will not chemically react with Li and the results agreed well with the erosion model. Next the ratio of the total D fluence to the areal density of the Li coating was varied to quantify differences in Li erosion under D plasma bombardment as a function of the D concentration. The ratio of D/Li atoms was calculated using the results of MD simulations and good agreement is observed between measurements and the predictions of the mixed-material erosion model. Li coatings are observed to disappear from graphite much faster than from TZM Mo, indicating that fast Li diffusion into the bulk graphite substrate occurred, as predicted. Li re-deposition fractions very close to unity are observed in Magnum-PSI, as predicted by modeling. Finally, predictions of Li coating lifetimes in the NSTX-U divertor are calculated. The gross erosion rate of boron coatings was also measured for the first time in a high-flux plasma device.

liquid metals↗
DOE OSTI2015

Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals

We present a method of analyzing the results of density functional modeling of molecular adsorption in terms of an analogue of molecular orbitals. This approach permits intuitive chemical insight into the adsorption process. Applied to a set of anthracene derivates (anthracene, 9,10-anthraquinone, 9,10-dithioanthracene, and 9,10-diselenonanthracene), we follow the electronic states of the molecules that are involved in the bonding process and correlate them to both the molecular adsorption geometry and the species’ diffusive behavior. We additionally provide computational code to easily repeat this analysis on any system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Diffuse interface field approach to modeling arbitrarily-shaped particles at fluid-fluid interfaces

We present a novel mesoscale simulation approach to modeling the evolution of solid particles segregated at fluid-fluid interfaces. The approach involves a diffuse- interface field description of each fluid phase in addition to the set of solid particles. The unique strength of the model is its generality to include particles of arbitrary shapes and orientations, as well as the ability to incorporate electrostatic particle interactions and external forces via a previous work [Millett PC, Wang YU, Acta Mater 2009;57:3101]. In this work, we verify that the model produces the correct capillary forces and contact angles by comparing with a well-defined analytical solution. In addition, simulation results of rotations of various-shaped particles at fluid-fluid interfaces, external force- induced capillary attraction/repulsion between particles, and spinodal decomposition arrest due to colloidal particle jamming at the interfaces are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Modulation of Galactic Cosmic Rays in the Inner Heliosphere, Comparing with PAMELA Measurements

We develop a numerical model to study the time-dependent modulation of galactic cosmic rays in the inner heliosphere. In the model, a time-delayed modified Parker heliospheric magnetic field (HMF) and a new diffusion coefficient model, NLGCE-F, from Qin and Zhang, are adopted. In addition, the latitudinal dependence of magnetic turbulence magnitude is assumed to be ∼(1+sin{sup 2}θ)/2 from the observations of Ulysses, and the radial dependence is assumed to be ∼r{sup S}, where we choose an expression of S as a function of the heliospheric current sheet tilt angle. We show that the analytical expression used to describe the spatial variation of HMF turbulence magnitude agrees well with the Ulysses, Voyager 1, and Voyager 2 observations. By numerically calculating the modulation code, we get the proton energy spectra as a function of time during the recent solar minimum, it is shown that the modulation results are consistent with the Payload for Antimatter-Matter Exploration and Light-nuclei Astrophysics measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Atomistic models of In and Ga diffusion in Cu(In,Ga)Se 2

To improve the performance of Cu(In,Ga)Se 2 thin-film photovoltaic devices, a robust understanding of the dominant diffusion pathways of the alloy species In and Ga is needed. Here, the most probable defect complexes and mechanisms for In and Ga diffusion are identified with the aid of density functional theory. The binding energies and migration barriers for these complexes are calculated in bulk CuInSe 2 and CuGaSe 2 . Analytic models and kinetic lattice Monte Carlo simulations are employed to predict the diffusivity of In and Ga under variations in composition and temperature. Here, we find that a model based on coulombic interactions between group III antisites and vacancies on the Cu-sublattice produces results that match well with experiment.

14 SOLAR ENERGY↗
DOE OSTI2016

Secondary Waste Form Development and Data Package for Hanford's Integrated Disposal Facility Performance Assessment - 16479

The Hanford Low-Activity Waste (LAW) Vitrification facility is planned to immobilize Hanford tank waste for on-site, near-surface disposal at Hanford's Integrated Disposal Facility (IDF). During this process, liquid and solid secondary wastes will be generated which are also slated for disposal at the IDF. In order to receive authorization to dispose of the waste in the IDF, a Performance Assessment (PA) must be completed in accordance with DOE Order 435.1, Radioactive Waste Management, and its accompanying Manual. The PA must include calculations of potential doses to a member of the public for a 1,000-year period to provide a reasonable expectation that performance objectives will not be exceeded and that the waste will be managed in a manner that is protective of worker and public health and safety, and the environment. Liquid and solid secondary wastes are planned to be immobilized within cementitious waste forms similar to those used elsewhere in the United States and around the world for permanent disposal of low-level radioactive waste (LLW). Data packages and supporting documents are being developed to provide the technical underpinning for the analyses of contaminant releases to the environment from these waste forms for the IDF PA. Traditionally, releases from cementitious waste forms have utilized a diffusion-limited release model using contaminant-specific diffusivities measured in standard leach tests as inputs. More mechanistic modeling techniques are under development to increase the rigor of the PA analyses. In addition, recent testing has shown diffusivities of key contaminants can be reduced by several orders-of-magnitude through optimized formulation of the waste form and use of additives to bind specific contaminants. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Reactive nanolaminate pulsed-laser ignition mechanism: Modeling and experimental evidence of diffusion limited reactions

We irradiated Al/Pt nanolaminates with a bilayer thickness (tb, width of an Al/Pt pair-layer) of 164 nm with single laser pulses with durations of 10 ms and 0.5 ms at 189 W/cm 2 and 1189 W/cm 2 , respectively. The time to ignition was measured for each pulse, and shorter ignition times were observed for the higher power/shorter pulse width. While the shorter pulse shows uniform brightness, videographic images of the irradiated area shortly after ignition show a non-uniform radial brightness for the longer pulse. A diffusion-limited single step reaction mechanism was implemented in a finite element package to model the progress from reactants to products at both pulse widths. Finally, the model captures well both the observed ignition delay and qualitative observations regarding the non-uniform radial temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2012

RRL OBSERVATIONS USING ORT AT 328 MHz AND WSRT AT 1.4 GHz FROM ELDWIM

Radio recombination line (RRL or RL for short) observations from 10 Galactic positions using the Ooty Radio Telescope (ORT) at 328 MHz and the Westerbork Synthesis Radio Telescope (WSRT) at 1.4 GHz have been presented. ORT observations were made using a recently augmented New Digital Backend (NDB). NDB offered a bandwidth of 1 MHz that was used to observe H271{alpha} RL. The eight intermediate-frequency bands offered by WSRT in the incoherent addition mode were used to detect the seven H/Hen{alpha} RLs with n = 165-171 and the H208{beta} RL. RL observations common to WSRT and ORT have been put together to model the diffuse low-density ionized gas (extended low density warm ionized medium, ELDWIM). This modeling constrains the electron number density in ELDWIM to 1.0 cm{sup -3} < n{sub e} < 10.0 cm{sup -3} for a temperature range of 10{sup 3}-10{sup 4} K for these 10 positions. An effective stellar temperature of the H II region picture for three positions showing He line detection has been presented using spherical cloud modeling. The lower limits on the stellar temperatures are >33,000 K for the obtained ratios of N{sub He+}/N{sub H+} toward these directions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Calculations of hydrogen diffusivity in Zr-based alloys: Influence of alloying elements and effect of stress

This report summarizes the progress on modeling hydrogen diffusivity in Zr-based alloys. The presence of hydrogen (H) can detrimentally affect the mechanical properties of many metals and alloys. To mitigate these detrimental effects requires fundamental understanding of the thermodynamics and kinetics governing H pickup and hydride formation. In this work, we focus on H diffusion in Zr-based alloys by studying the effects of alloying elements and stress, factors that have been shown to strongly affect H pickup and hydride formation in nuclear fuel claddings. A recently developed accelerated kinetic Monte Carlo method is used for the study. It is found that for the alloys considered here, H diffusivity depends weakly on composition, with negligible effect at high temperatures in the range of 600-1200 K. Therefore, the small variation in compositions of these alloys is likely not a major cause of the very different H pickup rates. In contrast, stress strongly affects H diffusivity. This effect needs to be considered for studying hydride formation and delayed hydride cracking.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Use of a controlled experiment and computational models to measure the impact of sequential peer exposures on decision making

It is widely believed that one’s peers influence product adoption behaviors. This relationship has been linked to the number of signals a decision-maker receives in a social network. But it is unclear if these same principles hold when the “pattern” by which it receives these signals vary and when peer influence is directed towards choices which are not optimal. To investigate that, we manipulate social signal exposure in an online controlled experiment using a game with human participants. Each participant in the game decides among choices with differing utilities. We observe the following: (1) even in the presence of monetary risks and previously acquired knowledge of the choices, decision-makers tend to deviate from the obvious optimal decision when their peers make a similar decision which we call the influence decision, (2) when the quantity of social signals vary over time, the forwarding probability of the influence decision and therefore being responsive to social influence does not necessarily correlate proportionally to the absolute quantity of signals. To better understand how these rules of peer influence could be used in modeling applications of real world diffusion and in networked environments, we use our behavioral findings to simulate spreading dynamics in real world case studies. We specifically try to see how cumulative influence plays out in the presence of user uncertainty and measure its outcome on rumor diffusion, which we model as an example of sub-optimal choice diffusion. Together, our simulation results indicate that sequential peer effects from the influence decision overcomes individual uncertainty to guide faster rumor diffusion over time. However, when the rate of diffusion is slow in the beginning, user uncertainty can have a substantial role compared to peer influence in deciding the adoption trajectory of a piece of questionable information.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Comparison of AGR-3/4 Fission Product Transport Model to Measurements and Extraction of Diffusivities via Analytical Fits

A one-dimensional finite-element model based on the MOOSE framework has been constructed, and overall transport estimates are predicted based on available diffusivities and sorption isotherms in the extant literature. The predicted transport profiles are compared to experimental results, where such results are available, including total inventory analysis of gamma emitters, liquid scintillation results for Sr-90 concentrations, radial deconsolidation leach-burn-leach within compacts, tomographic reconstructions based on detailed gamma scanning and destructive physical sampling of several rings. The magnitude of expected transport to the sink ring is generally predicted by the model for silver and cesium, however, modeled detailed concentration profiles are not consistent with experimental results. Strontium and europium transport is not well characterized by model results.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity

Diffusivity of species and defects on grain boundaries is usually several orders of magnitude larger than that inside grains. Such strongly inhomogeneous diffusivity requires prohibitively high computational demands for modeling microstructural evolution. Here, this paper presents a highly-efficient numerical solver, combining the Finite Difference method and Random Walk model, designed for accurately modeling strongly inhomogeneous diffusion within polycrystalline structures. The proposed solver, termed Finite Difference informed Random Walk (FDiRW), integrates a customized Finite Difference (cFD) scheme tailored for fast diffusion along thin grain boundaries represented by a single-layer of nodes. Numerical experiments demonstrate that the FDiRW solver achieves an impressive efficiency gain of 1560x compared to traditional Finite Difference methods while maintaining accuracy, making it feasible for personal computer machines to handle diffusional systems with strongly inhomogeneous diffusivity across static polycrystalline microstructures. The model has been successfully applied to simulate radiation defect evolution, showcasing its scalability to engineering scales in both length and time dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys

importance for understanding mechanisms of grain boundary (GB) oxidation causing environmental degradation and cracking of Ni-base structural alloys. In this study, first-principles calculations of vacancy-mediated diffusion are performed across a wide series of alloying elements commonly used in Ni-based superalloys, as well as interstitial diffusion of atomic oxygen and sulfur in the bulk, at the (111) surface, <110> symmetric tilt GBs of Ni corresponding to model low- (Σ=3/(111)) and high-energy (Σ=9/(221)) GBs. A substantial enhancement of diffusion is found for all species at the high-energy GB as compared to the bulk and the low-energy GB, with Cr, Mn and Ti exhibiting remarkably small activation barriers (<0.1 eV; ~10 times lower than in the bulk). Calculations also show that the bulk diffusion mechanism and kinetics differ for oxygen and sulfur, with oxygen having a faster mobility and preferentially diffusing through the tetrahedral interstitial sites in Ni matrix where it can be trapped in a local minimum.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters

Protein structure and dynamics can be probed using x-ray crystallography. Whereas the Bragg peaks are only sensitive to the average unit-cell electron density, the signal between the Bragg peaks—diffuse scattering—is sensitive to spatial correlations in electron-density variations. Although diffuse scattering contains valuable information about protein dynamics, the diffuse signal is more difficult to isolate from the background compared to the Bragg signal, and the reproducibility of diffuse signal is not yet well understood. We present a systematic study of the reproducibility of diffuse scattering from isocyanide hydratase in three different protein forms. Both replicate diffuse datasets and datasets obtained from different mutants were similar in pairwise comparisons (Pearson correlation coefficient ≥0.8). The data were processed in a manner inspired by previously published methods using custom software with modular design, enabling us to perform an analysis of various data processing choices to determine how to obtain the highest quality data as assessed using unbiased measures of symmetry and reproducibility. The diffuse data were then used to characterize atomic mobility using a liquid-like motions (LLM) model. This characterization was able to discriminate between distinct anisotropic atomic displacement parameter (ADP) models arising from different anisotropic scaling choices that agreed comparably with the Bragg data. Our results emphasize the importance of data reproducibility as a model-free measure of diffuse data quality, illustrate the ability of LLM analysis of diffuse scattering to select among alternative ADP models, and offer insights into the design of successful diffuse scattering experiments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Multiscale, mechanistic modeling of irradiation-enhanced silver diffusion in TRISO particles

Tristructural isotropic (TRISO) particles are under consideration for use in several proposed advanced nuclear reactor concepts. The silicon carbide (SiC) layer in TRISO acts as a barrier to prevent the release of the fission products. However, despite remarkable retention, silver (Ag) release has been observed from intact particles, which requires investigation since the Ag isotope ( 110m Ag) has a long half-life. Previous work focused on developing a multiscale, mechanistic model for Ag diffusion accounting for temperature and microstructure effect and has been successfully validated. In this work, we expand the previous model to account for irradiation-enhanced Ag diffusivity in SiC and improve its accuracy over a wider grain size and temperature ranges relevant for advanced reactor conditions. A temperature, grain size, and flux dependent diffusivity is therefore derived using the mesoscale code MARMOT and implemented in the fuel performance code BISON. The irradiation-enhanced Ag diffusivity in SiC is compared against experimental data and validated using BISON against Ag release measurements from the Advanced Gas Reactor Fuel Development and Qualification Program (AGR-1 and AGR-2). Herein, we quantify the impact of SiC grain size, irradiation, and temperature on Ag release. In agreement with previous studies, we find accounting for SiC grain size improves agreement between BISON predictions and experimental observations for most cases. In conclusion, we also find that accounting for irradiation improves agreement for cases where Ag release was underestimated, but the impact was less significant than accounting for microstructure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

Physical and chemical comparison of soot in hydrocarbon and biodiesel fuel diffusion flames: A study of model and commercial fuels

Data are presented to compare soot formation in both surrogate and practical fatty acid methyl ester biodiesel and petroleum fuel diffusion flames. The approach here uses differential mobility analysis to follow the size distributions and electrical charge of soot particles as they evolve in the flame, and laser ablation particle mass spectrometry to elucidate their composition. Qualitatively, these soot properties exhibit a remarkably similar development along the flames. The size distributions begin as a single mode of precursor nanoparticles, evolve through a bimodal phase marking the onset of aggregate formation, and end in a self preserving mode of fractal-like particles. Both biodiesel and hydrocarbon fuels yield a common soot composition dominated by C{sub x}H{sub y}{sup +} ions, stabilomer PAHs, and fullerenes in the positive ion mass spectrum, and C{sub x}{sup -} and C{sub 2x}H{sup -} in the negative ion spectrum. These ion intensities initially grow with height in the diffusion flames, but then decline during later stages, consistent with soot carbonization. There are important quantitative differences between fuels. The surrogate biodiesel fuel methyl butanoate substantially reduces soot levels, but soot formation and evolution in this flame are delayed relative to both soy and petroleum fuels. In contrast, soots from soy and hexadecane flames exhibit nearly quantitative agreement in their size distribution and composition profiles with height, suggesting similar soot precursor chemistry. (author)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Comment on ''Cosmic ray diffusion: Detailed investigation of a recent model'' [Phys. Plasmas 18, 082305 (2011)]

An improved theory for diffusion of energetic particles across the mean magnetic field has been developed recently. Lerche and Tautz [Phys. Plasmas 18, 082305 (2011)] have revisited the latter theory. They have proposed a different set of mathematical steps and derived a nonlinear integral equation which, according to them, deviates considerably from previous expressions. It is the purpose of the present paper to demonstrate that the latter statement is incorrect. The equation of Lerche and Tautz is very close to the original equation. Furthermore, it is shown that the original equation is even more accurate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Tracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics

Here, we perform a tracer counterpermeation (TCP) analysis for a stochastic model of diffusive transport through a narrow linear pore where passing of species within the pore is inhibited or even excluded (single-file diffusion). TCP involves differently labeled but otherwise identical particles from two decoupled infinite reservoirs adsorbing into opposite ends of the pore, and desorbing from either end. In addition to transient behavior, we assess steady-state concentration profiles, spatial correlations, particle number fluctuations, and diffusion fluxes through the pore. From the profiles and fluxes, we determine a generalized tracer diffusion coefficient D tr (x), at various positions x within the pore. D tr (x) has a plateau value in the pore center scaling inversely with the pore length, but it is enhanced near the pore openings. The latter feature reflects the effect of fluctuations in adsorption and desorption, and it is also associated with a nontrivial scaling of the concentration profiles near the pore openings.

36 MATERIALS SCIENCE↗