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Results for “generative diffusion”

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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

Effects of vane-induced rotation on diffuser flow distortion in an axisymmetric mixed-compression inlet

An investigation of vane-induced flow rotation to modify distorted steady-state total-pressure patterns in the subsonic diffuser of a supersonic mixed-compression inlet was conducted. Radial static-pressure gradients generated by the rotation was the mechanism used to modify the total-pressure distributions. Significant redistribution of circumferential distortion patterns into more compatible radial patterns was realized, but flow problems near the duct walls reduced the general effectiveness of the technique. Total-pressure losses associated with the swirl vanes were slight. Limited turbulence data indicated that vane istallation resulted in reduced turbulence levels.

Meleason, E. T.↗
NASA NTRS1991

Asynchronous, macrotasked relaxation strategies for the solution of viscous, hypersonic flows

A point-implicit, asynchronous macrotasked relaxation of the steady, thin-layer, Navier-Stokes equations is presented. The method employs multidirectional, single-level storage Gauss-Seidel relaxation sweeps, which effectively communicate perturbations across the entire domain in 2n sweeps, where n is the dimension of the domain. In order to enhance convergence the application of relaxation factors to specific components of the Jacobian is examined using a stability analysis of the advection and diffusion equations. Attention is also given to the complications associated with asynchronous multitasking. Solutions are generated for hypersonic flows over blunt bodies in two and three dimensions with chemical reactions, utilizing single-tasked and multitasked relaxation strategies.

Gnoffo, Peter A.↗
NASA NTRS1996

Fundamental Concepts of Wave-Particle Interactions

Wave-particle interactions are fundamental to all collisionless plasmas, from the instabilitites generating the waves to the resonant interactions which cause pitch-angle scattering, particle energy diffusion and cross-field diffusion of particles.

wave particles plasmas collisionless plasmas scatt↗
DOE OSTI2022

Enhanced mobility of cations and anions in the redox state: The polaronium mechanism

Hugely enhanced slow-ion diffusivity has been widely observed under extreme redox conditions and for unclear reasons. Aided by first-principles calculations on model systems of ZrO 2 , CeO 2 , BaTiO 3 and Li 4/3 Mn 2/3 O 2 , here we successfully explained the intriguing phenomenon by a polaronium mechanism. We found a polaronium, defined as a transitory complex of a polaronic electron or hole and a migrating counterion, becomes highly mobile when the counterion comes from a d 0 or f 0 cation (e.g., Zr 4+ , Ti 4+ and Ce 4 ) or a p 6 anion (e.g., O 2- ) in the host compound. Upon a redox reaction, the complex attains a d 1 /f 1 or p 5 configuration, which spontaneously forms because it is favored by an electron-phonon interaction (manifest as the Jahn-Teller effect in high symmetry systems) that enables local relaxation and lowers the system energy. Here our calculations found such interaction reaching its peak at the saddle point where the local environment is softest, so soft that it allows a reorientation of the anisotropic d/f/p orbital to minimize the electron repulsion locally. Since the complex may dissolve after a successful ion-migration event, the redox electron/hole can be recycled to form another free-radical-like polaronium elsewhere, thereby enhancing ion migration repeatedly. The proposed polaronium mechanism, which also operates in ceramics doped with mixed-valence cations, is most relevant under dynamic and extreme thermal/field/irradiation conditions where extra electrons/holes are abundantly generated by non-equilibrium redox reactions. For such operations, some with emerging applications, our diffusion-enhancing mechanism may provide new theoretical insight to help understand their material/microstructure stability and performance.

36 MATERIALS SCIENCE↗
DOE OSTI2015

COOL CORE CLUSTERS FROM COSMOLOGICAL SIMULATIONS

We present results obtained from a set of cosmological hydrodynamic simulations of galaxy clusters, aimed at comparing predictions with observational data on the diversity between cool-core (CC) and non-cool-core (NCC) clusters. Our simulations include the effects of stellar and active galactic nucleus (AGN) feedback and are based on an improved version of the smoothed particle hydrodynamics code GADGET-3, which ameliorates gas mixing and better captures gas-dynamical instabilities by including a suitable artificial thermal diffusion. In this Letter, we focus our analysis on the entropy profiles, the primary diagnostic we used to classify the degree of cool-coreness of clusters, and the iron profiles. In keeping with observations, our simulated clusters display a variety of behaviors in entropy profiles: they range from steadily decreasing profiles at small radii, characteristic of CC systems, to nearly flat core isentropic profiles, characteristic of NCC systems. Using observational criteria to distinguish between the two classes of objects, we find that they occur in similar proportions in both simulations and observations. Furthermore, we also find that simulated CC clusters have profiles of iron abundance that are steeper than those of NCC clusters, which is also in agreement with observational results. We show that the capability of our simulations to generate a realistic CC structure in the cluster population is due to AGN feedback and artificial thermal diffusion: their combined action allows us to naturally distribute the energy extracted from super-massive black holes and to compensate for the radiative losses of low-entropy gas with short cooling time residing in the cluster core.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

ForSE: A GAN-based Algorithm for Extending CMB Foreground Models to Subdegree Angular Scales

We present ForSE (Foreground Scale Extender), a novel Python package that aims to overcome the current limitations in the simulation of diffuse Galactic radiation, in the context of cosmic microwave background (CMB) experiments. ForSE exploits the ability of generative adversarial neural networks (GANs) to learn and reproduce complex features present in a set of images, with the goal of simulating realistic and non-Gaussian foreground radiation at subdegree angular scales. This is of great importance in order to estimate the foreground contamination to lensing reconstruction, delensing, and primordial B-modes for future CMB experiments. We applied this algorithm to Galactic thermal dust emission in both total intensity and polarization. Our results show how ForSE is able to generate small-scale features (at 12') having as input the large-scale ones (80'). The injected structures have statistical properties, evaluated by means of the Minkowski functionals, in good agreement with those of the real sky and which show the correct amplitude scaling as a function of the angular dimension. Furthermore, the obtained thermal dust Stokes Q and U full-sky maps as well as the ForSE package are publicly available for download.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A comprehensive review of diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) techniques in protonic ceramic cells (PCCs): Current status and future perspective

Protonic ceramic cells (PCCs) have emerged as a promising technology for power generation, energy storage, and value-added chemical synthesis, offering benefits such as fuel flexibility, low emissions, and efficient operation at intermediate temperatures (300–600 ​°C). Recently, significant breakthroughs in materials and manufacturing methods have markedly enhanced the performance of PCCs. However, establishing a fundamental understanding of their electrocatalytic reactions has gained less attention. As a fast and cost-effective method for physicochemical fingerprinting, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) has proven to be a surface-sensitive analytical tool for structural and functional studies. This review critically examines the most up-to-date applications of DRIFTS for characterizing key components of PCCs, including oxygen electrodes, protonic electrolytes, and hydrogen electrodes for different applications, with a focus on revealing hydration properties and catalytic reactions, and guiding rational material design. The challenges for advancing DRIFTS, including quantitative capabilities and operando applications for PCC investigations, are highlighted and strategies to tackle these challenges are discussed. Ultimately, this review underscores the critical role of DRIFTS in accelerating the development of high-performance and durable PCCs for next-generation energy solutions, offering methodologies and insights broadly applicable to a wide range of electrochemical energy conversion and storage technologies.

Diffuse Reflectance Infrared Fourier Transform Spe↗
DOE OSTI2011

Multinomial diffusion equation

We describe a new, microscopic model for diffusion that captures diffusion induced uctuations at scales where the concept of concentration gives way to discrete par- ticles. We show that in the limit as the number of particles N ! 1, our model is equivalent to the classical stochastic diffusion equation (SDE). We test our new model and the SDE against Langevin dynamics in numerical simulations, and show that our model successfully reproduces the correct ensemble statistics, while the classical model fails.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2024

Proton Diffusion in Liquid 1,2,3-Triazole Studied by Incoherent Quasi-Elastic Neutron Scattering

Improving the proton transport in polymer electrolytes impacts the performance of next-generation solid-state batteries. However, little is known about proton conductivity in nonaqueous systems due to the lack of an appropriate level of fundamental understanding. Here, we studied the proton transport in small molecules with dynamic hydrogen bonding, 1,2,3-triazole, as a model system of proton hopping in a nonaqueous environment using incoherent quasi-elastic neutron scattering. By using the jump-diffusion model, we identified the elementary jump-diffusion motion of protons at a much shorter length scale than those by nuclear magnetic resonance and impedance spectroscopy for the estimated long-range diffusion. In addition, a spatially restricted diffusive motion was observed, indicating that proton motion in 1,2,3-triazole is complex with various local correlated dynamics. In conclusion, these correlated dynamics will be important in elucidating the nature of the proton dynamics in nonaqueous systems.

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

Probing Substrate Diffusion in Interstitial MOF Chemistry with Kinetic Isotope Effects

Metal–organic frameworks (MOFs) have garnered substantial interest as platforms for site-isolated catalysis. Efficient diffusion of small-molecule substrates to interstitial lattice-confined catalyst sites is critical to leveraging unique opportunities of these materials as catalysts. Understanding the rates of substrate diffusion in MOFs is challenging, and few in situ chemical tools are available to evaluate substrate diffusion during interstitial MOF chemistry. Herein, we demonstrate nitrogen atom transfer (NAT) from a lattice-confined Ru 2 nitride to toluene to generate benzylamine. We use the comparison of the intramolecular deuterium kinetic isotope effect (KIE), determined for amination of a partially deuterated substrate, with the intermolecular KIE, determined by competitive amination of a mixture of perdeuterated and undeuterated substrates, to establish the relative rates of substrate diffusion and interstitial chemistry. We anticipate that the developed KIE-based experiments will contribute to the development of porous materials for group-transfer catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

On the cosmic ray diffusion in a violent interstellar medium

A variety of the available observational data on the cosmic ray (CR) spectrum, anisotropy and composition are in good agreement with a suggestion on the diffusion propagation of CR with energy below 10(15) eV in the interstellar medium. The magnitude of the CR diffusion coefficient and its energy dependence are determined by interstellar medium (ISM) magnetic field spectra. Direct observational data on magnetic field spectra are still absent. A theoretical model to the turbulence generation in the multiphase ISM is resented. The model is based on the multiple generation of secondary shocks and concomitant large-scale rarefactions due to supernova shock interactions with interstellar clouds. The distribution function for ISM shocks are derived to include supernova statistics, diffuse cloud distribution, and various shock wave propagation regimes. This permits calculation of the ISM magnetic field fluctuation spectrum and CR diffusion coefficient for the hot phase of ISM.

Bykov, A. M.↗
DOE OSTI2020

Gas Transport in the Insensitive High Explosive PBX 9502

Small-scale laboratory experiments were performed to analyze gas transport mechanics in PBX 9502, an insensitive high explosive (IHE) composition. Two independent investigations are reported here. First, gas permeametry and dynamic pycnometry techniques were used to measure the molecular flow (Knudsen) coefficient and the internally interconnected void fraction of pristine and thermally damaged samples in two uniaxial pressing orientations. The permeability of PBX 9502 was found to be unmeasurably low (of the same order of magnitude as PTFE) with gas transport being diffusion-dominated. Secondly, a pressure vessel experiment was developed to measure quasi-static and dynamic gas generation as the explosive was heated to self-ignition (cookoff). The gas generation results and the permeability/diffusivity findings provide evidence that PBX 9502 remains impermeable until seconds prior to self-ignition. At ignition, internal void-pressure drives macro-scale cracking and the sample becomes uniformly incorporated in the following deconsolidating deflagration. These results are discussed within the context of previous observations of pressure-dependent cookoff behavior of PBX 9502 and provide a more complete description of thermal damage evolution in this explosive composition.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
NASA NTRS2003

Polar Plasma Wave Investigation Data Analysis in the Extended Mission

The low latitude boundary layer (LLBL) is a region where solar wind momentum and energy is transferred to the magnetosphere. Enhanced "broadband" electric plasma waves from less than 5 Hz to l0(exp 5) Hz and magnetic waves from less than 5 Hz to the electron cyclotron frequency are characteristic of the LLBL. Analyses of Polar plasma waves show that these "broadband" waves are actually discrete electrostatic and electromagnetic modes as well as solitary bipolar pulses (electron holes). It is noted that all wave modes can be generated by approx. 100 eV to approx. 10 keV auroral electrons and protons. We will review wave-particle interactions, with focus on cross- diffusion rates and the contributions of such interactions toward the formation of the boundary layer. In summary, we will present a scenario where the global solar wind-magnetosphere interaction is responsible for the auroral zone particle beams, and hence for the generation of plasma waves and the formation of the boundary layer. It is speculated that all planetary magnetospheres will have boundary layers and they will be characterized by similar currents and plasma wave modes.

Gurnett, Donald A.↗
DOE OSTI2021

Thermal effects mediating the flow induced by laser-induced optical breakdown

Here, a short focused laser pulse can generate a hot plasma, which expands then contracts and can eject a hot jet, the speed and direction of which is sensitive to the details of the plasma kernel. The coupling of thermal and chemical nonequilibrium plasma mechanisms with this hydrodynamic development is assessed with detailed simulations of a two-temperature, three-species plasma model. Time scales for electron recombination, thermal relaxation, and diffusion are compared to that of the plasma expansion to anticipate conditions in which these mechanisms might affect the vorticity generation that leads to the ultimate flow pattern. The effect of these mechanisms are analyzed through comparison with corresponding inert-gas and equilibrium models. Thermal-nonequilibrium effects are found to be weak due to rapid relaxation of the heavy-particle and electronic temperatures. In contrast, chemical equilibration occurs at a rate comparable to the expansion and thereby enhance both it and subsequent hydrodynamic mechanisms as the energy stored in ion formation during the preceding breakdown is released by electron recombination. Thermal conduction, enhanced by high-temperature free electrons, weakens the ejection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

First experiments with Cs doped Mo as surface converter for negative hydrogen ion sources

A study was conducted on the properties of molybdenum implanted with caesium as an approach to reduce the Cs consumption of negative hydrogen ion sources based on evaporated Cs. The depth profiles of the implanted Cs were simulated by SDTrimSP and experimentally determined by X-ray photoelectron spectroscopy depth profiling. In particular, one year after implantation, the depth profiles showed no signs of Cs diffusion into the molybdenum, suggesting long term stability of the implanted Cs atoms. The H{sup −} surface generation mechanisms on the implanted samples in hydrogen plasma were investigated, and the stability of the H{sup −} yield during four hours low power hydrogen plasma discharges was demonstrated. An estimation of the work function reduction (−0.8 eV) by the Cs implantation was performed, and a comparison of the relative negative ion yields between the implanted samples and highly oriented pyrolitic graphite showed that the Cs doped Mo negative ion yield was larger.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chemo‐Mechanical Coupling in Hydrogels: Dynamics in the Diffusion‐Limited Regime

Hydrogels are characterized by substantial volume changes in response to external stimuli, making them promising candidates for developing smart materials with enhanced adaptability and responsiveness. By integrating chemical reactions, hydrogels acquire dynamic and tunable responsiveness to external stimuli through chemo‐mechanical coupling, expanding their potential in emerging applications. However, capturing their transient behavior remains challenging due to the complex interplay of chemical reactions, solvent transport, and polymer network deformation. Classical theories capture equilibrium swelling but fail to describe time‐dependent phenomena. To address this, a time‐dependent continuum model is developed that explicitly couples these processes. Volume phase transition in hydrogels with homogeneous chemical reactions is investigated, then the effects of reaction kinetics on these transitions are analyzed. The coupling of these mechanisms is further explored through a study of transient mechanical instabilities. To illustrate the impact of distinct reaction and diffusion timescales, a photo‐active gripper is studied for robotic applications. Finally, a photo‐active microswimmer that exhibits non‐reciprocal motion is proposed to highlight the solvent diffusion for locomotion at the micro‐ and nano‐ scales. The work establishes that transient dynamics of chemo‐mechanical hydrogels generate functions not accessible by steady state models and provides a predictive platform for designing adaptive materials in emerging applications.

chemo-mechanical coupling↗
DOE OSTI2019

Diffusion and Flow of CO{sub 2} in Carbon Anode for Aluminium Smelting

Using a well-made carbon anode with the right porosity characteristics is essential to the successful operation of a Hall–Héroult cell. Bubble generation at this carbon anode and its contribution to the overall voltage drop in aluminum production holds significant potential for reducing overpotential and improving energy savings. This voltage drop is believed to be greatly influenced by the gas diffusion in the anode carbon, for which there are a limited number of measurements to correlate with the carbon anode properties. In the present study, the CO{sub 2} gas diffusion characteristics were first investigated via measuring anode porosity using mercury intrusion porosimetry (MIP) for different samples with different permeability. Second, diffusion experiments were conducted by flowing CO{sub 2} gas into the anode sample at elevated temperatures (up to 960 °C). The impact of temperature, average pore size, and permeability on the diffusion coefficient was investigated. The diffusion coefficient was consequently calculated by curve fitting using diffusion theories. The value obtained varied from 1.38 × 10{sup −6} to 7.89 × 10{sup −6} m{sup 2}/s. A high diffusion coefficient was measured in the carbon sample with larger average pore size and higher permeability. It was found that anomalous diffusion behavior in the temperature range 600 °C to 960 °C was caused by convective flow effects, different diffusion mechanisms, and the Boudouard reaction for these carbon anode samples. Furthermore, by plotting the measured diffusion coefficient against average pore size and permeability, an increasing trend of diffusivity with an increase in pore size and permeability was observed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of electrolyte on the nanostructure of the solid electrolyte interphase (SEI) and performance of lithium metal anodes

Developing electrolytes that enable commercially viable lithium metal anodes for rechargeable lithium batteries remains challenging, despite recent exhaustive efforts. Electrolytes of similar composition, yet different structure, have been investigated to understand key mechanisms for improving the cycling performance of lithium metal anodes. Specifically, the electrolytes investigated include LiPF 6 , LiBF 4 , lithium bis(oxalato)borate (LiBOB), and lithium difluoro(oxalato)borate (LiDFOB) dissolved in a mixture of ethylene carbonate (EC) and ethyl methyl carbonate (EMC). There is a remarkable difference in the cycling performance of 1.2 M LiDFOB in EC:EMC (3:7) compared to 0.6 M LiBF 4 + 0.6 M LiBOB in EC:EMC (3:7), despite the effectively equivalent chemical composition. The LiDFOB electrolyte has significantly better cycling performance. Furthermore, the chemical compositions of the SEI generated on the lithium metal electrode from the two electrolytes are very similar, especially after the 1st plating, suggesting that the chemical composition of the SEI may not be the primary source for the difference in cycling performance. Ex-situ transmission electron microscopy (TEM) reveals that the difference in cycling performance can be traced to the presence of nanostructured LiF particles in the SEI from the LiDFOB electrolyte. It is proposed that the capping ability of the oxalate moiety from LiDFOB, in combination with simultaneous generation of LiF, leads to generation of uniform and evenly distributed nanostructured LiF particles. The presence of nanostructured LiF in the SEI results in uniform diffusion field gradients on the lithium electrode which leads to improved cycling performance. The proposed mechanism not only provides insight for improving lithium metal anodes for batteries, but also expands upon the understanding of the role of LiF in the SEI on graphite electrodes in commercial lithium ion batteries. A superior understanding of the structure and function of the SEI will facilitate the development of next-generation energy storage systems.

25 ENERGY STORAGE↗