SEARCH · Search NASA

Results for “Diffusion process”

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.

SourceResearch connectionFrom yearThrough year

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

At least 325 records · Page 18

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Statistical Learning for Nonlinear Model Reduction from Local Simulations of Stochastic and Particle- and Agent-Based Systems

Stochastic physical systems across the sciences that have very high-dimensional state spaces, with a large number of fast degrees of freedom that force direct simulators to proceed by integration steps that are orders of magnitude smaller than events of interests (e.g., particle collisions). Examples range from molecular motion to dynamics of large populations of cells. A grand challenge in the simulation and understanding of such systems is the systematic construction of accurate, interpretable, reduced models, enabling faster simulations, revealing fundamental properties of the dynamics, and predicting phenomena of interest that the original simulator could not reached with sufficient accuracy or within a given computational budget. In this projected we developed novel statistical estimation/machine learning techniques for analyzing and building empirical reduced models for important families of high-dimensional stochastic systems, in particular: - we developed techniques for estimating interaction kernels in interacting particle- and agent-based systems, which are ubiquitous in Physics, Biology and many other sciences, given observed trajectories of the system; - we developed techniques for nonlinear model reduction for high-dimensional stochastic systems that have a small number of unknown, nonlinear slow variables, and a large number of fast modes, that are possibly of large magnitude, given observed short trajectories of the system in the form of bursts of trajectories from different initial conditions; - we developed novel techniques for estimating linear dynamical systems on graphs when both the dynamics and the underlying graph are unknown, and we have a sparse set of space-time observations; - we considered the problem of estimating an unknown nonlinear observation function of a standard process (e.g. Brownian motion), so that we can recognized if an observed dynamics is "just" a nonlinear version of a known dynamics; we also developed benchmarks for learning algorithms aimed at learning and classifying diffusion processes.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1984

Simultaneous junction formation

High-risk, high-payoff improvements to a baseline process sequence of simultaneous junction formation of silicon solar cells are discussed. The feasibility of simultaneously forming front and back junctions of solar cells using liquid dopants on dendritic web silicon was studied. Simultaneous diffusion was compared to sequential diffusion. A belt furnace for the diffusion process was tested.

Campbell, R. B.↗

DOE OSTI2020

Leveraging inter-firm influence in the diffusion of energy efficiency technologies: An agent-based model

Energy efficiency technologies (EETs) are crucial for saving energy and reducing carbon dioxide emissions. However, the diffusion of EETs in small and medium-sized enterprises is rather slow. Literature shows the interactions between innovation adopters and potential adopters have significant impacts on innovation diffusion. Enterprises lack the motivation to share information, and EETs usually lack observability, which suppress the inter-firm influence. Thus, an information platform, together with proper policies encouraging or forcing enterprises to disclose EET-related information, should help harness inter-firm influence to accelerate EETs' diffusion. To explore whether and how such an information platform affects EETs' diffusion in small and medium-sized enterprises, this report builds an agent-based model to mimic EET diffusion processes. Based on a series of controlled numerical experiments, some counter-intuitive phenomena are discovered and explained. The results show that the information platform is a double-edged sword that notably accelerates EETs' diffusion by approximately 47% but may also boost negative information to diffuse even faster and delay massive adoption of EETs. Increasing network density and the intensity of inter-firm influence are effective to speed EET diffusion, but their impacts diminish drastically after reaching some critical values (0.05 and 0.15 respectively) and eventually harm the stability of the system. Ultimately, the findings implicate that EET suppliers should carefully launch their promising but immature products; policies that can reduce the perceived risk by enterprises and the effort to maintain an informative rather than judgmental information platform can prominently mitigate the negative side effects brought by high fluidity of information.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

GP-BayesOpInf

SAND2025-01851O GP-BayesOpInf is a software tool that uses algorithms to combine Gaussian process regression, principal component analysis, and linear Bayesian inference to produce a probabilistic reduced-order model for time-dependent systems. Numerical examples include the compressible Euler equations for an ideal gas, a heat diffusion process with a nonlinear reaction term, and a set of ordinary differential equations describing a compartmental model in epidemiology. 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.

SciDAC↗

DOE OSTI2017

Diffusion and mobility of atomic particles in a liquid

The diffusion coefficient of a test atom or molecule in a liquid is determined for the mechanism where the displacement of the test molecule results from the vibrations and motion of liquid molecules surrounding the test molecule and of the test particle itself. This leads to a random change in the coordinate of the test molecule, which eventually results in the diffusion motion of the test particle in space. Two models parameters of interaction of a particle and a liquid are used to find the activation energy of the diffusion process under consideration: the gas-kinetic cross section for scattering of test molecules in the parent gas and the Wigner–Seitz radius for test molecules. In the context of this approach, we have calculated the diffusion coefficient of atoms and molecules in water, where based on experimental data, we have constructed the dependence of the activation energy for the diffusion of test molecules in water on the interaction parameter and the temperature dependence for diffusion coefficient of atoms or molecules in water within the models considered. The statistically averaged difference of the activation energies for the diffusion coefficients of different test molecules in water that we have calculated based on each of the presented models does not exceed 10% of the diffusion coefficient itself. We have considered the diffusion of clusters in water and present the dependence of the diffusion coefficient on the cluster size. The accuracy of the presented formulas for the diffusion coefficient of atomic particles in water is estimated to be 50%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1998

Long Holographic Lifetimes in Bacteriorhodopsin Films

The D85N genetic variant of bacteriorhodopsin displays a nearly permanent lifetime of the photochromic P490 state. We present pump-probe measurements that demonstrate this behavior. However, experimental diffraction efficiency measurements made from holograms recorded in a hydrated D85N film show markedly different decay behavior, suggesting a molecular diffusion process occurring in the film. Holograms recorded with different grating frequencies display correspondingly different decay times which support this hypothesis. A thin D85N film was then fabricated which was chemically crosslinked, resulting in the elimination of diffusion of BR molecules within the polymer matrix. This film exhibits a grating lifetime on the order of weeks or more, thus allowing the long term holographic storage of information in a BR film.

Downie, John D.↗

DOE OSTI2018

Diffusion-driven Fluid Dynamics in Ideal Gases and Plasmas

The classical transport theory based on Chapman-Enskog methods provides self-consistent approximations for the kinetic flux of mass, heat, and momentum in a fluid limit characterized with a small Knudsen number. The species mass fluxes relative to the center of mass, or “diffusive fluxes,” are expressed as functions of known gradient quantities with kinetic coefficients evaluated using similar analyses for mixtures of gases or plasma components. The sum over species of the diffusive mass fluxes is constrained to be zero in the Lagrange frame, and thus results in a non-zero molar flux leading to a pressure perturbation. At an interface between two species initially in pressure equilibrium, the pressure perturbation driven by the diffusive molar flux induces a center of mass velocity directed from the species of greater atomic mass towards the lighter atomic mass species. As the ratio of the species particle masses increases, this center of mass velocity carries an increasingly greater portion of the mass across the interface and for a particle mass ratio greater than about two, the center of mass velocity carries more mass than the gradient driven diffusion flux. Early time transients across an interface between two species in a 1D plasma regime and initially in equilibrium are compared using three methods; a fluid code with closure in a classical transport approximation, a particle in cell simulation, and an implicit Fokker-Planck solver for the particle distribution functions. The early time transient phenomenology is shown to be similar in each of the computational simulation methods, including a pressure perturbation associated with the stationary “induced” component of the center of mass velocity which decays to pressure equilibrium during diffusion. At early times, the diffusive process generates pressure and velocity waves which propagate outward from the interface and are required to maintain momentum conservation. The energy in the outgoing waves dissipates as heat in viscous regions, and it is hypothesized that these diffusion driven waves may sustain fluctuations in less viscid finite domains after reflections from the boundaries. Finally, these fluid dynamic phenomena are similar in gases or plasmas and occur in flow transients with a moderate Knudsen number. The analysis and simulation results show how the kinetic flux, represented in the fluid transport closure, directly modifies the mass averaged flow described with the Euler equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Systems and methods of preparing lithium sulfur electrode using sacrificial template

Embodiments described herein relate generally to lithium sulfur batteries and methods of producing the same. As described herein, preventing coarsening of sulfur during the well-known melt-diffusion processing of cathodes allows a high areal capacity of 10.7 mAh/cm2 at current density of 3.4 mA/cm2 (C-rate of 1/5 h−1). The addition of a lithium salt, such as LiTFSI, prior to melt-diffusion can prevent coarsening of molten sulfur and allows creation of a sulfur electrode with a high concentration of triple-phase junctions for electrochemical reaction. In some embodiments, approximately 60-70% utilization of the theoretical capacity of sulfur is reached at a high loading (e.g., greater than 7.5 mg S/cm2). The electrodes are prepared in lean-electrolyte environment of 3 mlelectrolyte/gsulfur (˜70 vol % of electrolyte in the electrode) for high areal capacity in Li—S batteries.

Chen, Xinwei↗

DOE OSTI2017

Approximate solutions for diffusive fracture-matrix transfer: Application to storage of dissolved CO 2 in fractured rocks

Analytical solutions with infinite exponential series are available to calculate the rate of diffusive transfer between low-permeability blocks and high-permeability zones in the subsurface. Truncation of these series is often employed by neglecting the early-time regime. Here in this paper, we present unified-form approximate solutions in which the early-time and the late-time solutions are continuous at a switchover time. The early-time solutions are based on three-term polynomial functions in terms of square root of dimensionless time, with the first coefficient dependent only on the dimensionless area-to-volume ratio. The last two coefficients are either determined analytically for isotropic blocks (e.g., spheres and slabs) or obtained by fitting the exact solutions, and they solely depend on the aspect ratios for rectangular columns and parallelepipeds. For the late-time solutions, only the leading exponential term is needed for isotropic blocks, while a few additional exponential terms are needed for highly anisotropic rectangular blocks. The optimal switchover time is between 0.157 and 0.229, with highest relative approximation error less than 0.2%. The solutions are used to demonstrate the storage of dissolved CO 2 in fractured reservoirs with low-permeability matrix blocks of single and multiple shapes and sizes. These approximate solutions are building blocks for development of analytical and numerical tools for hydraulic, solute, and thermal diffusion processes in low-permeability matrix blocks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

POLARIZATION STRUCTURE OF FILAMENTARY CLOUDS

Filaments are considered to be basic structures, and molecular clouds consist of filaments. Filaments are often observed as extending in the direction perpendicular to the interstellar magnetic field. The structure of filaments has been studied based on a magnetohydrostatic equilibrium model. Here we simulate the expected polarization pattern for isothermal magnetohydrostatic filaments. The filament exhibits a polarization pattern in which the magnetic field is apparently perpendicular to the filament when observed from the direction perpendicular to the magnetic field. When the line of sight is parallel to the global magnetic field, the observed polarization pattern is dependent on the center-to-surface density ratio for the filament and the concentration of the gas mass toward the central magnetic flux tube. Filaments with low center-to-surface density ratios have an insignificant degree of polarization when observed from the direction parallel to the global magnetic field. However, models with a large center-to-surface density ratio have polarization patterns that indicate that the filament is perpendicularly threaded by the magnetic field. When mass is heavily concentrated at the central magnetic flux tube, which can be realized by the ambipolar diffusion process, the polarization pattern is similar to that expected for a low center-to-surface density contrast.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Ultrafast Exciton Transport with a Long Diffusion Length in Layered Perovskites with Organic Cation Functionalization

Abstract Layered perovskites have been employed for various optoelectronic devices including solar cells and light‐emitting diodes for improved stability, which need exciton transport along both the in‐plane and the out‐of‐plane directions. However, it is not clear yet what determines the exciton transport along the in‐plane direction, which is important to understand its impact toward electronic devices. Here, by employing both steady‐state and transient photoluminescence mapping, it is found that in‐plane exciton diffusivities in layered perovskites are sensitive to both the number of layers and organic cations. Apart from exciton–phonon coupling, the octahedral distortion is revealed to significantly affect the exciton diffusion process, determined by temperature‐dependent photoluminescence, light‐intensity‐dependent time‐resolved photoluminescence, and density function theory calculations. A simple fluorine substitution to phenethylammonium for the organic cations to tune the structural rigidity and octahedral distortion yields a record exciton diffusivity of 1.91 cm 2 s −1 and a diffusion length of 405 nm along the in‐plane direction. This study provides guidance to manipulate exciton diffusion by modifying organic cations in layered perovskites.

Xiao, Xun↗

DOE OSTI2019

Corrosion Mechanism and Applicability Assessment of N80 and 9Cr Steels in CO{sub 2} Auxiliary Steam Drive

Corrosion tests were conducted in a high-temperature high-pressure (HTHP) autoclave to simulate the conditions of CO{sub 2} auxiliary steam drive in gas injection wells. Weight loss tests were performed with the sheets of N80 and 9Cr steels under the testing conditions. The morphology and composition of corrosion products were explored by SEM, EDS, XRD and XPS. The corrosion resistance of 9Cr steel was better than that of N80 steel under the testing conditions. The corrosion rates of N80 and 9Cr met the application requirements in CO{sub 2} auxiliary steam drive. The results broke the constraint in ISO-15156 standards. The corrosion process of N80 steel was mainly affected by the flow velocity. However, the corrosion process of 9Cr steel was mainly affected by temperature. The corrosion resistance of 9Cr steel depended on the FeCO{sub 3} content of Cr-rich layer, which was closely related to temperature. The low flow velocity influenced the diffusion process of N80 steel corrosive ions, whereas the high flow velocity influenced the integrity of corrosion scales. Considering the influence of flow velocity on the corrosion of tubing and casing, in the gas injection well, 9Cr steel and N80 steel were, respectively, selected as the materials of tubing and casing.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La 2- x Sr x CuO 4-δ

In many complex oxides, the oxygen vacancy formation is a promising route to modify the material properties such as a superconductivity and an oxygen diffusivity. Cation substitutions and external strain have been utilized to control the concentration and diffusion of oxygen vacancies, but the mechanisms behind the controls are not fully understood. Using first-principles calculations, we find how Sr doping and external strain greatly enhances the diffusivity of oxygen vacancies in La 2-x Sr x CuO 4-δ (LSCO) in the atomic level. In hole-doped case (2x > δ), the formation energy of an apical vacancy in the LaO layer is larger than its equatorial counterpart by 0.2 eV that the bottleneck of diffusion process is for oxygen vacancies to escape equatorial sites. Such an energy difference can be reduced and even reversed by either small strain (< 1.5%) or short-range attraction between Sr and oxygen vacancy, and in turn, the oxygen diffusivity is greatly enhanced. For fully compensated hole case (2x ≦ δ), the formation energy of an apical vacancy becomes too high that most oxygen vacancies cannot move but would be trapped at equatorial sites. From our electronic structure analysis, we found that the contrasting change in the formation energy by Sr doping and external strain is originated from the different localization natures of electron carrier from both types of oxygen vacancies.

25 ENERGY STORAGE↗

DOE OSTI2017

Kinematics of Magnetic Bright Features in the Solar Photosphere

Convective flows are known as the prime means of transporting magnetic fields on the solar surface. Thus, small magnetic structures are good tracers of turbulent flows. We study the migration and dispersal of magnetic bright features (MBFs) in intergranular areas observed at high spatial resolution with Sunrise/IMaX. We describe the flux dispersal of individual MBFs as a diffusion process whose parameters are computed for various areas in the quiet-Sun and the vicinity of active regions from seeing-free data. We find that magnetic concentrations are best described as random walkers close to network areas (diffusion index, γ=1.0), travelers with constant speeds over a supergranule (γ=1.9--2.0), and decelerating movers in the vicinity of flux emergence and/or within active regions (γ=1.4--1.5). The three types of regions host MBFs with mean diffusion coefficients of 130 km{sup 2} s{sup −1}, 80–90 km{sup 2} s{sup −1}, and 25–70 km{sup 2} s{sup −1}, respectively. The MBFs in these three types of regions are found to display a distinct kinematic behavior at a confidence level in excess of 95%.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Microstructural and infiltration properties of woven preforms during chemical vapor infiltration

Interface-resolved direct numerical simulations (DNSs) of chemical vapor infiltration (CVI) have been performed over a range of furnace-operating conditions (Thiele moduli) and for practical woven preform geometries. A level-set method is used to resolve the geometry of the initial preform at tow scale. The interface between the vapor and solid phase is then evolved in time through the entire CVI densification cycle, fully resolving the time-varying topology between the two phases. In contrast to previous level-set methods for CVI simulation, the physical reaction and diffusion processes govern the level-set movement in the current approach. The surface deposition kinetics is described by the usual one-step model. In this paper, the DNS data are used to study the evolving porosity, surface-to-volume ratio, and flow infiltration properties (permeability and effective diffusivities). Additionally, comparisons are made to popularly-assumed structure functions and the standard, Kozeny–Carmen porous media model commonly employed in modeled CFD simulations of CVI. The virtual DNS experiments reveal a Thiele modulus and preform geometry (fabric layup) dependence which the existing microstructural and infiltration models are not able to describe throughout the entire densification process. The DNS-based, woven geometry-specific correlations can be applied directly to mean-field, furnace-scale CFD simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Growth process and magnetic properties of α-FeSe nanostructures

Growth process and magnetic properties of PbO-type α-Fe{sub x}Se nanostructures with shape changing from nanocacti to nanopetals and then to nanosheets are investigated. With iron acetylacetonate [Fe(acac){sub 3}] and Se powder as raw materials, the diffusion process of Fe atoms dominates the synthesis of α-Fe{sub x}Se nanocacti following phase transitions from FeSe{sub 2} to Fe{sub 3}Se{sub 4} and finally to α-Fe{sub x}Se. When a mixed solution containing Se precursor and Fe(acac){sub 3} was used as the raw material, the formation of FeSe{sub 2} and Fe{sub 3}Se{sub 4} can be avoided and, bended α-Fe{sub x}Se nanopetals can be prepared at 345 °C, which became flat nanosheets with a [001] preferred orientation as extending the reaction time from 1 to 4 h. No superconducting transition occurs in the α-Fe{sub x}Se (0.84 ≤ x ≤ 1.05) nanostructures due to composition heterogeneity or size effect. Magnetic measurements indicate that an antiferromagnetic component with a Néel point at about 45 K dominates the magnetic properties of the α-Fe{sub 0.87}Se nanosheets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

A phase-field model for hydride formation in polycrystalline metals: Application to δ-hydride in zirconium alloys

We report a phase-field model for simulating metal hydride formation involving large volume expansion in single- and polycrystals. As an example, we consider δ-hydride formation in α-zirconium (Zr), which involves both displacive crystallographic structural change and hydrogen diffusion process. Thermodynamic Gibbs energy functions are extracted from the available thermodynamic database based on the sublattice model for the interstitial solid solutions. Solute-grain boundary interactions and inhomogeneous elasticity of polycrystals are taken into consideration within the context of diffuse-interface description. The stress-free transformation strains of multiple variants for hcp -Zr (α) to fcc -hydride (δ) transformation are derived based on the well-established orientation relationship between the α and δ phases as well as the corresponding temperature-dependent lattice parameters. In particular, to account for the large volume expansion, we introduced the mixed interfacial coherency concept between those phases—basal planes are coherent and prismatic planes are semi-coherent in computing the strain energy contribution to the thermodynamics. We analyzed the morphological characteristics of hydrides involving multiple structural variants and their interactions with grain boundaries. Moreover, our simulation study allows for the exploration of the possible hydride re-orientation mechanisms when precipitating under applied tensile load, taking into account the variation in the interfacial coherency between hydrides and matrix, their elastic interactions with the applied stress, as well as their morphology-dependent interactions with grain boundaries. Here, the phase-field model presented here is generally applicable to hydride formation in any binary metal–hydrogen systems.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Comparative ionospheres. I - The inner planets. II - The outer planets

A description is given first of the fundamental physical and chemical processes controlling the thermospheres and ionospheres of the inner planets, Venus and Mars. A comparison is made between the neutral composition and temperature structure of Venus and Mars and those of the earth. Consideration is then given to the chemical and diffusion processes in the ionosphere. After a brief treatment of the ionospheric energetics and heat sources, the mechanisms underlying the maintenance of the nightside ionosphere of Venus are reviewed. A description is then given of the upper atmospheres and ionospheres of the major planets, Jupiter and Saturn. The treatment of the temperature structure and composition of the thermospheres of the major planets includes a description of the physical and chemical processes controlling the hydrocarbons and atomic hydrogen. A comparison is then made between the ionospheres of the major planets and those of the inner planets. It is noted that Io and Titan also have atmospheres and ionospheres, and these are treated briefly. Even though comets cannot be classed as planets, they have atmospheres and ionospheres that are not gravitationally confined.

Cravens, T. E.↗