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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Diffusion power spectra as a window into dynamic materials architecture

Chemical recycling of commodity and specialty polymers presents a multifaceted challenge for industrial societies. On one hand, macromolecular architectures must be engineered to yield durable products that, on the other hand, rapidly deconstruct to recyclable monomers under pre-determined conditions. Polymer deconstruction is a chemical process that requires deep understanding of molecular reactivity in heterogeneous media, where porous material architectures evolve in both space and time. To build this understanding, we develop herein experimental and analytical methods describing sets of diffusive eigenmodes that exist within time-varying, non-Euclidean boundary conditions, a situation commonly encountered in the reactive deconstruction of polymers where chain fragments splay, alter their local dynamics, and evolve in their confinement of reacting media. Diffusion power spectra, discerned experimentally by NMR, yield polymer and solvent frequency-domain velocity autocorrelation functions that are analyzed in the context of physical models for chemical reactions parameterized with fractal mathematics. The results connect local motion in polymers to chemical reactivity during acidolysis of circular elastomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Diffusion of One-Dimensional Crystals in Channels of Single-Walled Carbon Nanotubes

The transport of one-dimensional CuI crystals in channels of single-walled carbon nanotubes (SWCNTs) has been studied by high resolution electron microscopy. The diffusion kinetics has been investigated by counting the number of CuI atoms escaping from the nanotube channel. The diffusivity is calculated to be 6.8 × 10{sup –21} m{sup 2}/s, which corresponds to an activation-barrier height of ~1 eV/atom. A comparison with the theoretically estimated height of the energy barrier for molecular transport through a graphene layer is indicative of mass transfer through vacancy defects in graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Processes of diffusion in a limited ensemble of charged particles in a static magnetic field

The dynamics of a limited ensemble of charged particles in a spatially uniform static magnetic field has been studied analytically and numerically. Calculations have been performed for particles with various masses and charges in a wide range of the parameters of the systems under study. It has been shown that the transverse diffusion coefficient in an ensemble of particles in the magnetic field for weakly nonideal systems is described by the Townsend formula. Analytical estimates have been proposed for the analysis of the effective diffusion radius of the ensemble of particles owing to their thermal motion. The proposed relations have been tested by the numerical simulation of the problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

The Carpet-3 Experiment to Search for Diffuse Gamma Rays with Energies Higher than 100 TeV

An experiment for measuring the flux of diffuse cosmic gamma rays with energies above 100 TeV (the Carpet-3 experiment) is now being prepared at the Baksan Neutrino Observatory, Institute for Nuclear Research, Russian Academy of Sciences. The preparation of the experiment entails an increase in the area both of the muon detector and of the surface part of the air shower array. This work presents an estimate of the experiment sensitivity to showers generated by primary gamma quanta for different configurations of the array. According to experimental data of the Carpet-2 array for 9.2 years of pure data acquisition time, preliminary estimates for the upper limit of the diffuse cosmic gamma ray flux with energies above 930 PeV have been obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Modification of the surface of GaAs and observation of surface enhanced Raman scattering after the diffusion of indium

The results of studies of the surface of GaAs in the presence of indium and phosphorus surfactants are reported. It is shown that, as a result of their diffusion (annealing) at a temperature of 650–670°C, clusters enriched with indium are formed in the GaAs surface region. The clusters can be seen as bright spots in an image obtained by a scanning electron microscope with the use of an in-lens detector. At the same time, studies of the morphology of this surface with an atomic-force microscope show a decrease in the root-meansquare roughness of the surface after annealing (diffusion), which is indicative of the incorporation of In atoms into the GaAs crystal lattice. The clusters are responsible for changes in the Raman spectra. Specifically, an increase in the signal intensity due to surface-enhanced Raman scattering and a shift of the vibration frequency in the surface region are observed. It is found that cluster formation is defined by the crystallographic orientation of the surface and by the technological conditions of surface preparation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Diffusion and Interaction of In and As Implanted into SiO{sub 2} Films

By means of Rutherford backscattering spectrometry, electron microscopy, and energy-dispersive X-ray spectroscopy, the distribution and interaction of In and As atoms implanted into thermally grown SiO{sub 2} films to concentrations of about 1.5 at % are studied in relation to the temperature of subsequent annealing in nitrogen vapors in the range of T = 800–1100°C. It is found that annealing at T = 800–900°C results in the segregation of As atoms at a depth corresponding to the As{sup +}-ion range and in the formation of As nanoclusters that serve as sinks for In atoms. An increase in the annealing temperature to 1100°C yields the segregation of In atoms at the surface of SiO{sub 2} with the simultaneous enhanced diffusion of As atoms. The corresponding diffusion coefficient is D{sub As} = 3.2 × 10{sup –14} cm{sup 2} s{sup –1}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Demonstration of event position reconstruction based on diffusion in the NEXT-white detector

Noble element time projection chambers are a leading technology for rare event detection in physics, such as for dark matter and neutrinoless double beta decay searches. Time projection chambers typically assign event position in the drift direction using the relative timing of prompt scintillation and delayed charge collection signals, allowing for reconstruction of an absolute position in the drift direction. In this paper, alternate methods for assigning event drift dis tance via quantification of electron diffusion in a pure high pressure xenon gas time projection chamber are explored. Data from the NEXT-White detector demonstrate the ability to achieve good position assignment accuracy for both high and low-energy events. Using point-like energy deposits from 83m Kr calibration electron captures (E ~ 45 keV), the position of origin of low-energy events is determined to 2 cm precision with bias < 1 mm. A convolutional neural network approach is then used to quantify diffusion for longer tracks (E ≥ 1.5 MeV), from radiogenic electrons, yielding a precision of 3 cm on the event barycenter. The precision achieved with these methods indicates the feasibility energy calibrations of better than 1% FWHM at Q ββ in pure xenon, as well as the potential for event fiducialization in large future detectors using an alternate method that does not rely on primary scintillation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Editors’ Choice—Diffusion Media for Cation Contaminant Transport Suppression into Fuel Cell Electrodes

Polymer electrolyte membrane fuel cells provide an alternative option to fossil fuel-based energy conversion devices. However, the corrosion of fuel cell components, specifically the bipolar plates, introduces contaminants (e.g., Fe, Ni) into the membrane electrode assembly (MEA). These contaminants accelerate the ionomer degradation by acting as a Fenton’s reagent, decreasing the fuel cell’s durability. This study presents the mechanism and the diffusion media properties affecting the transport of cation contaminants into the MEA. Cation contaminant transport was studied after altering the gas diffusion layers (GDLs) wettability, emulating the GDL properties after prolonged operation, by ex situ hydrogen peroxide treatment or in situ electrochemical potential cycling. A GDL with crack-free microporous layer (MPL) showed a lower cation transport rate to the catalyst layer than MPL with cracks after both ex situ and in situ treatment. A novel GDL was developed from modification of the conventional GDL via the addition of a hydrophobic layer to the GDL substrate, which suppressed the contaminant cation transport significantly. This novel GDL also showed improved fuel cell performance.

25 ENERGY STORAGE↗
DOE OSTI2022

The Conventional Gas Diffusion Electrode May Not Be Resistant to Flooding during CO 2 /CO Reduction

The electrochemical CO 2 or CO reduction to chemicals and fuels using renewable energy is a promising way to reduce anthropogenic carbon emissions. The gas diffusion electrode (GDE) design enables low-carbon manufacturing of target products at a current density (e.g., 500 mA cm –2 ) relevant to industrial requirements. However, the long-term stability of the GDE is restricted by poor water management and flooding, resulting in a significant hydrogen evolution reaction (HER) within almost an hour. The optimization of water management in the GDE demands a thorough understanding of the role of the gas diffusion layer (GDL) and the catalyst layer (CL) distinctively. In this work, the hydrophobicity of the GDL and CL is independently adjusted to investigate their influence on gas transport efficiency and water management. The gas transport efficiency is more enhanced with the increase in hydrophobicity of the GDL than the CL. Direct visualization of water distribution by optical microscope and micro-computed tomography demonstrates that the water flow pattern transfers from the stable displacement to capillary fingering as GDL hydrophobicity increases. Unfortunately, only increasing the hydrophobicity is not sufficient to prevent flooding. A revolutionary change in the design of the GDE structure is essential to maintain the long-term stability of CO 2 /CO reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Application of Linear Additive Conditions for Near-Infrared Diffuse Reflectance Absorption Spectroscopy

Determining the homogeneity of material mixing in real time during product processing is critical for quality control. According to the Kubelka–Munk (K-M) function of diffuse reflectance absorption spectrum, absorbance (A) is approximately linear with the content of the components when the sample scattering coefficient (S) is in a certain range. The S is determined by the particle size of powder samples. Therefore, this study determined particle size ranges that satisfy linear additivity in near-infrared diffuse reflectance spectroscopy (NIRDRS). Thus, the proposed NIRDRS analysis technique can be used to determine the homogeneity of material mixes or analyze the percentages of the components in the mixture. In this study, vitamin B3 and vitamin C were used for preparing mixed samples with varying percentages. The experimental results revealed that linear additivity is satisfied when the powder particle size is in the range of less than 280, 280–450, and 450–900 μm. When the confidence level is 0.01, the actual mixed spectra are not significantly different from the “simulated mixed spectra” constructed by linear addition, with their relative deviations less than 1.08%. The absolute errors of the actual and analytic percentages were within 2.98% for each component in the mixtures. The above conclusions also hold for sorghum, which has a complex material composition. Statistical models cannot analyze the percentages of components in the mixture. In contrast, linear addition and direct calibration approach avoids the use of a large number of samples for statistical modeling and analyze the percentages of mixed samples. Meanwhile, it can be used to discriminate and analyze the material mixing uniformity by building a mechanistic model.

Feng, Zhiyue↗
DOE OSTI2022

FEDIS (The “Fresnel Equations” for Diffuse radiation on Inclined photovoltaic Surfaces) [SWR-22-64]

The well-known Fresnel equations solve for the reflection and transmission of light for precise incident angles. The transmission of diffuse radiation incident on a planar or domed surface is often needed for real-world applications. Due to the complexity of the Fresnel equations, the analytical solution of the integration has hitherto been unobtainable over the last centuries. Therefore, this problem was numerically solved by integrating the angular transmittances in space often leading to substantial computing burden and bias in the results. To efficiently estimate the solar energy resource for a glass-covered photovoltaic (PV) module, we derive an analytical solution of diffuse transmission based on the rigorous integration of an alternate form of the Fresnel equations. The approach leads to a simple yet accurate relative transmittance model that reconciles the solar energy sensed by pyranometers and PV panels. With limited and clearly stated approximations, the complex mathematical derivation resulted in an elegant solution.

Xie, Yu↗
DOE OSTI2024

SurFE-XD (Surface curvature-driven Finite Elements model for Diffusion under eXtreme conditions)

SurFE-XD is a mesoscale finite element framework to model surface diffusion under mutliphysics environments. The code uses legacy C++ library dolphin wrapped with python in a FEniCS driven unified form language and just-in-time (JIT) compilation setting. The purpose of the release is to attract wide-ranging usage of the code along with publication supplementation to support reproducibility of scientific data. SurFE-XD has been originally conceived under the LDRD-DR funding for “High-Gradient (C-BAND) Breakdown tolerant accelerator materials project. Currently SrFE-XD support electrostatics and Thermo-elasticity driven surface diffusion kernels. Releasing the code will also enable to include contributions from other physical regimes e.g., plasticity and electrodynamics etc as well portability to GPU-based platforms.

Bagchi, Soumendu↗
DOE OSTI2025

Hydrogen Diffusion Through Stainless Steel

SAND2025-14430O Hydrogen Diffusion Through Stainless Steel is a tool that employs a finite difference method algorithm to solve Fick's law and other mass transport models pertinent to the diffusion of hydrogen through stainless steel. Additionally, the software uses particle swarm optimization to determine physical parameters based on experimental data. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Mason, Tyler [Sandia National Lab. (SNL-CA), Liver↗
DOE OSTI2021

Improved Prediction of Cold-Air Pools in the Weather Research and Forecasting Model Using a Truly Horizontal Diffusion Scheme for Potential Temperature

The terrain-following vertical coordinate system used by many atmospheric models, including the Weather Research and Forecasting (WRF) Model, is prone to errors in regions of complex terrain. These errors stem, in part, from the calculation of horizontal gradients within the diffusion term of the momentum or scalar evolution equations. In WRF, such gradients can be calculated along coordinate surfaces, or using metric terms that help account for grid skewness. However, neither of these options ensures a truly horizontal gradient calculation, especially if a grid cell is skewed enough that the heights of the neighboring grid points used in the calculation fall outside the vertical range of the cell. In this work, an improved scheme that uses Taylor series approximations to vertically interpolate variables to the level necessary for a truly horizontal gradient calculation is implemented in WRF for the diffusion of potential temperature. The scheme is validated using an atmosphere-at-rest configuration, in which spurious flows develop only as a result of numerical errors and can thus be used as a proxy for model performance. Following validation, the method is applied to the simulation of cold-air pools (CAPs), which occur in regions of complex terrain and are characterized by strong near-surface temperature gradients. Using the truly horizontal scheme, idealized simulations demonstrate reduced numerical mixing in a quiescent CAP, and a realistic case study in the Columbia River basin shows a reduction in positive wind speed bias by up to roughly 20% compared to observations from the Second Wind Forecast Improvement Project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Effect of melittin on water diffusion and membrane structure in DMPC lipid bilayers

Quasielastic neutron scattering (QENS) is well suited for studying the dynamics of water in proximity to supported membranes whose structure can be characterized by atomic force microscopy (AFM). Here we use QENS to investigate the effect of an adsorbed peptide (melittin) on water diffusion near a single-supported zwitterionic membrane (DMPC). Measurements of the incoherent elastic neutron intensity as a function of temperature provide evidence of bulk-like water freezing onto the melittin, which AFM images indicate coalesces into peptide-lipid domains as the peptide concentration increases. Analysis of the QENS spectra indicates that, at sufficiently high melittin concentrations, a water component diffusing more slowly than bulk-like water first freezes onto the bound melittin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Applying nonlinear diffusion acceleration to the neutron transport k-Eigenvalue problem with anisotropic scattering

High-order/low-order (or moment-based acceleration) algorithms have been used to significantly accelerate the solution to the neutron transport k-eigenvalue problem over the past several years. Recently, the nonlinear diffusion acceleration algorithm has been extended to solve fixed-source problems with anisotropic scattering sources. In this paper, we demonstrate that we can extend this algorithm to k-eigenvalue problems in which the scattering source is anisotropic and a significant acceleration can be achieved. Lastly, we demonstrate that the low-order, diffusion-like eigenvalue problem can be solved efficiently using a technique known as nonlinear elimination.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Accelerated coupled Monte Carlo-Thermal hydraulic calculations using a hybrid GTF-diffusion-based prediction block: first results

Accurate predictions of spatial power and temperature distributions require the coupling of a neutron transport solver with a thermal-hydraulic (TH) feedback. Nowadays, Monte Carlo (MC) codes are widely coupled to TH solvers, typically via a Picard iteration (PI) method, due to the higher fidelity that such frameworks can produce. To speed up a PI, a prediction step can produce an improved initial guess for a source distribution and feed it to the MC code. Recent work investigated a prediction step that uses generalized transfer functions (GTFs) to predict the macroscopic cross sections' variations following a perturbation in TH properties, such as coolant density. The previous method also relied on first order perturbation (FOP) theory to predict perturbed power profiles, rather than using an expensive MC iterate. The implemented FOP method relied on generating a fission matrix from which the forward and adjoint Eigenmodes were extracted and later used to for power calculations. The generation of the fission matrix can introduce a significant computational overhead, therefore undermining the performance of the proposed hybrid technique when applied to high-dimensional problems, e.g., full core calculations. This work attempts to improve the GTF-FOP prediction step by replacing the FOP solver with a nodal diffusion solver, thus eliminating the need to calculate a fission matrix. The GTF-diffusion step was tested for various moderator density perturbations. In each case, the predicted power distribution showed good agreement with the reference case. The latter is attributed to the generally good prediction of most spatially distributed macroscopic cross sections, except the transport cross section, which will become the focus of future work. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Enhancing high-order harmonic generation by controlling the diffusion of the electron wave packet

We experimentally study the enhancement of high-order harmonic generation (HHG) driven by synthesized ω <#comment/> − <#comment/> 3 ω <#comment/> laser fields, where we control whether the ionization rate or the electron wave packet’s diffusion is the dominant enhancement mechanism. When minimizing the electron wave packet’s diffusion, the excursion times of the corresponding electron trajectories are reduced by a factor of 2 or more. This result is important for imaging techniques that use the returning electron wave packet to probe the remaining ion. Furthermore, we achieve a 10 × <#comment/> to 3800 × <#comment/> enhancement of the harmonic yield driven by the bichromatic fields relative to that of an optimized single-color field, showing that the bichromatic fields improve HHG’s capability as a light source. We also measure that the two-color field’s harmonics have half the divergence angle compared to their single-color counterpart, suggesting that the “short” electron trajectories play a more prominent role compared to their “long” trajectory counterparts, thus improving the wavefront of the emerging harmonic beam.

74 ATOMIC AND MOLECULAR PHYSICS↗