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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exploring the energy landscape of RBMs: reciprocal space insights into bosons, hierarchical learning and symmetry breaking

Deep generative models have become ubiquitous due to their ability to learn and sample from complex distributions. Despite the proliferation of various frameworks, the relationships among these models remain largely unexplored, a gap that hinders the development of a unified theory of AI learning. In this work, we address two central challenges: clarifying the connections between different deep generative models and deepening our understanding of their learning mechanisms. We focus on Restricted Boltzmann Machines (RBMs), a class of generative models known for their universal approximation capabilities for discrete distributions. By introducing a reciprocal space formulation for RBMs, we reveal a connection between these models, diffusion processes, and systems of coupled bosons. Our analysis shows that at initialization, the RBM operates at a saddle point, where the local curvature is determined by the singular values of the weight matrix, whose distribution follows the Marc̆enko-Pastur law and exhibits rotational symmetry. During training, this rotational symmetry is broken due to hierarchical learning, where different degrees of freedom progressively capture features at multiple levels of abstraction. This leads to a symmetry breaking in the energy landscape, reminiscent of Landau’s theory. This symmetry breaking in the energy landscape is characterized by the singular values and the weight matrix eigenvector matrix. We derive the corresponding free energy in a mean-field approximation. We show that in the limit of infinite size RBM, the reciprocal variables are Gaussian distributed. Our findings indicate that in this regime, there will be some modes for which the diffusion process will not converge to the Boltzmann distribution. To illustrate our results, we trained replicas of RBMs with different hidden layer sizes using the MNIST dataset. Our findings not only bridge the gap between disparate generative frameworks but also shed light on the fundamental processes underpinning learning in deep generative models.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Effects of Radiative and Diffusive Transport Processes on Premixed Flames near Flammability Limits

A study of the mechanisms of flammability limits and the dynamics of flame extinguishment in premixed gas flames is described, a novel feature of which is the use of diluent gases having a wide range of radiative and diffusive transport properties. This feature enables an assessment of the importance of volumetric heat losses and Lewis number effects on these mechanisms. Additionally, effects of flame dynamics and flame front curvature are studied by employing spherically expanding flames obtained in a microgravity environment whereby natural convection is eliminated. New diagnostics include chamber pressure measurements and the first reported species concentration measurements in a microgravity combustion experiment. The limit mechanisms and extinguishment phenomena are found to be strongly influenced by the combined effects of radiant heat loss, Lewis number and flame curvature. Two new and as yet not well understood phenomena are reported: 'double flames' in rich H2-O2-CO2 mixtures and an 'inverse flammability region' in rich C3H8-O2-CO2 mixtures.

Abbud-Madrid, Angel↗
DOE OSTI2020

Integrated three-dimensional characterization of reactive phase formation and coarsening during isothermal annealing of metastable Zn–3Mg–4Al eutectic

Microstructural instabilities associated with a metastable lamellar eutectic when exposed to an elevated temperature were analyzed in a Zn-3Mg-4Al alloy as a model system. X-ray diffraction and scanning electron microscopy showed that annealing at a temperature 43 K below the equilibrium eutectic temperature converted the metastable ternary MgZn 2 /η-Zn/β-ZnAl eutectic to a stable mixture of Mg 2 Zn 11 /η-Zn/α-Al. 3D EBSD suggested that supersaturation of η-Zn with Mg and Al eased difficulties in nucleation of Mg 2 Zn 11 and α-Al at the MgZn 2 /η-Zn phase interfaces. Quasi-in-situ X-ray nanotomography revealed that a reactive diffusion process prevailed in an early stage of annealing leading to rapid consumption of MgZn 2 for growth of Mg 2 Zn 11 and concomitant thinning and pinch-off of η-Zn lamellae. The reactive diffusion process also brought about significant and quantifiable changes in the topological characteristics of the η-Zn phase at remarkably shorter time scales compared to Rayleigh instability and Ostwald ripening mechanisms. Overall, the present results provide fresh insights on the short-term annealing effects on metastable eutectics, with relevance to structural evolution in additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Li-Ion Diffusion Correlations in LiAlGeO 4 : Quasielastic Neutron Scattering and Ab Initio Simulation

Here, we investigated the impact of Li stoichiometry and host flexibility on Li + diffusion processes in LiAlGeO 4 at the microscopic level using quasielastic neutron scattering (QENS) and ab initio molecular dynamics (AIMD) simulations. Using sufficiently long AIMD trajectories, we could simulate the observed QENS signal and identify the localized dynamics of Li in crystalline LiAlGeO 4 . Such information is vital to identify the bottleneck of diffusion processes and design materials for battery application. Our AIMD simulations in LiAlGeO 4 reveal that the Li + conductivity can be significantly improved by manipulating the Li stoichiometry and/or host flexibility via amorphization. We determined that excess Li stoichiometry enhances the Coulomb repulsion of neighboring Li sites and softens the host structure to enable faster Li + diffusion along the hexagonal c-axis. In the amorphous structure, random orientations of AlO 4 and GeO 4 polyhedral units create a wide distribution of intersite distances and significantly soften the host structure, greatly enhancing the Li + diffusion. The simulations are used to understand the nature of diffusion, especially the role of the host structure, the possible hopping pathways, and the diffusion behavior in various structures of LiAlGeO 4 .

localized dynamics↗
DOE OSTI2023

Denoising diffusion algorithm for inverse design of microstructures with fine-tuned nonlinear material properties

Here we introduce a denoising diffusion algorithm to discover microstructures with nonlinear fine-tuned properties. Denoising diffusion probabilistic models are generative models that use diffusion-based dynamics to gradually denoise images and generate realistic synthetic samples. By learning the reverse of a Markov diffusion process, we design an artificial intelligence to efficiently manipulate the topology of microstructures to generate a massive number of prototypes that exhibit constitutive responses sufficiently close to designated nonlinear constitutive behaviors. To identify the subset of microcstructures with sufficiently precise fine-tuned properties, a convolutional neural network surrogate is trained to replace high-fidelity finite element simulations to filter out prototypes outside the admissible range. Results of this study indicate that the denoising diffusion process is capable of creating microstructures of fine-tuned nonlinear material properties within the latent space of the training data. More importantly, this denoising diffusion algorithm can be easily extended to incorporate additional topological and geometric modifications by introducing high-dimensional structures embedded in the latent space. Numerical experiments are conducted on the open-source mechanical MNIST data set (Lejeune, 2020). Consequently, this algorithm is not only capable of performing inverse design of nonlinear effective media, but also learns the nonlinear structure–property map to quantitatively understand the multiscale interplay among the geometry, topology, and their effective macroscopic properties.

42 ENGINEERING↗
NASA NTRS1973

A two-component model of the diurnal variations in the thermospheric composition.

A self consistent two-component diffusion model is presented to describe the diurnal component of the thermosphere dynamics. In the regions where oxygen and helium are the minor constituents the diffusion process is shown to increase significantly the amplitudes of these constituents and to advance the times of their diurnal maxima by several hours with respect to the gas temperature and to the major species. Both effects are in basic agreement with satellite observations. The diffusion process is however relatively insignificant for temperature, total mass density and wind fields.

Mayr, H. G.↗
NASA NTRS2005

Temperature Scale of Central Stars Planetary Nebulae

The goal of this project was to gain new insight into both the true temperatures of the central stars of planetary nebulae and their evolutionary histories. The temperature scale of the hottest central stars of planetary nebulae is poorly known. The temperature diagnostics available at visible wavelengths are not useful for these very hot stars, or suffer from as-yet unresolved systematic uncertainties. However, the combination of FUSE FUV spectra and HST NUV spectra allows precise temperature determinations by utilizing ionization balances of C III, C IV and O V, O VI lines. The sample comprises hot hydrogen-rich central stars covering the hottest phase of post-AGB evolution (T_eff greater than 70,000K). The spectra were analyzed with fully metal line blanketed NLTE model atmospheres in order to determine T_eff, surface gravity, and chemical composition. In addition to the temperature scale, the spectra help address the question of metal abundances at the surface of these stars. Depending on the particular star, the metal abundances are either dominated by ongoing diffusion processes or they originate from dredge-up phases during previous AGB evolution. The sample was selected so as to include objects that were expected to exhibit both processes, in order to assess their relative importance and to gain insight into the evolutionary history of the stars. The objects that show qualitatively a metal abundance pattern which points at dredge-up phases, can be used to quantitatively check against abundance predictions of stellar evolution theory. The other objects, where gravitational diffusion and radiative acceleration determine the photospheric metal abundances, will be used to check our NLTE models which for the first time include diffusion processes self-consistently.

Kruk, Jeffry↗
DOE OSTI2022

Dynamic response of photorespiration in fluctuating light environments

Abstract Photorespiration is a dynamic process that is intimately linked to photosynthetic carbon assimilation. There is a growing interest in understanding carbon assimilation during dynamic conditions, but the role of photorespiration under such conditions is unclear. In this review, we discuss recent work relevant to the function of photorespiration under dynamic conditions, with a special focus on light transients. This work reveals that photorespiration is a fundamental component of the light induction of assimilation where variable diffusive processes limit CO2 exchange with the atmosphere. Additionally, metabolic interactions between photorespiration and the C3 cycle may help balance fluxes under dynamic light conditions. We further discuss how the energy demands of photorespiration present special challenges to energy balancing during dynamic conditions. We finish the review with an overview of why regulation of photorespiration may be important under dynamic conditions to maintain appropriate fluxes through metabolic pathways related to photorespiration such as nitrogen and one-carbon metabolism.

Plant Sciences↗
DOE OSTI2023

Atomic-scale in situ observation of electron beam and heat induced crystallization of Ge nanoparticles and transformation of Ag@Ge core-shell nanocrystals

Crystallization of amorphous materials by thermal annealing has been investigated for numerous applications in the fields of nanotechnology, such as thin-film transistors and thermoelectric devices. The phase transition and shape evolution of amorphous germanium (Ge) and Ag@Ge core–shell nanoparticles with average diameters of 10 and 12 nm, respectively, were investigated by high-energy electron beam irradiation and in situ heating within a transmission electron microscope. The transition of a single Ge amorphous nanoparticle to the crystalline diamond cubic structure at the atomic scale was clearly demonstrated. Depending on the heating temperature, a hollow Ge structure can be maintained or transformed into a solid Ge nanocrystal through a diffusive process during the amorphous to crystalline phase transition. Selected area diffraction patterns were obtained to confirm the crystallization process. In addition, the thermal stability of Ag@Ge core–shell nanoparticles with an average core of 7.4 and a 2.1 nm Ge shell was studied by applying the same beam conditions and temperatures. The results show that at a moderate temperature (e.g., 385 °C), the amorphous Ge shell can completely crystallize while maintaining the well-defined core–shell structure, while at a high temperature (e.g., 545 °C), the high thermal energy enables a freely diffusive process of both Ag and Ge atoms on the carbon support film and leads to transformation into a phase segregated Ag–Ge Janus nanoparticle with a clear interface between the Ag and Ge domains. In conclusion, this study provides a protocol as well as insight into the thermal stability and strain relief mechanism of complex nanostructures at the single nanoparticle level with atomic resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Deep potential generation scheme and simulation protocol for the Li 10 GeP 2 S 12 -type superionic conductors

We report solid-state electrolyte materials with superior lithium ionic conductivities are vital to the next-generation Li-ion batteries. Molecular dynamics could provide atomic scale information to understand the diffusion process of Li-ion in these superionic conductor materials. Here, we implement the deep potential generator to set up an efficient protocol to automatically generate interatomic potentials for Li 10 GeP 2 S 12 -type solid-state electrolyte materials (Li 10 GeP 2 S 12 , Li 10 SiP 2 S 12 , and Li 10 SnP 2 S 12 ). The reliability and accuracy of the fast interatomic potentials are validated. With the potentials, we extend the simulation of the diffusion process to a wide temperature range (300 K–1000 K) and systems with large size (~1000 atoms). Important technical aspects such as the statistical error and size effect are carefully investigated, and benchmark tests including the effect of density functional, thermal expansion, and configurational disorder are performed. The computed data that consider these factors agree well with the experimental results, and we find that the three structures show different behaviors with respect to configurational disorder. Our work paves the way for further research on computation screening of solid-state electrolyte materials.

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

Ion Dynamics in Ionic-Liquid-Based Li-Ion Electrolytes Investigated by Neutron Scattering and Dielectric Spectroscopy

A detailed understanding of the diffusion mechanisms of ions in pure and doped ionic liquids remains an important aspect in the design of new ionic-liquid electrolytes for energy storage. Here, to gain more insight into the widely used imidazolium-based ionic liquids, the relationship between viscosity, ionic conductivity, diffusion coefficients, and reorientational dynamics in the ionic liquid 3-methyl-1-methylimidazolium bis(trifluoromethanesulfonyl)imide (DMIM-TFSI) with and without lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI) was examined. The diffusion coefficients for the DMIM + cation and the role of ion aggregates were investigated by using the quasielastic neutron scattering (QENS) and neutron spin echo techniques. Two diffusion mechanisms are observed for the DMIM + cation with and without Li-TFSI, that is, translational and local. The data additionally suggest that Li + ion transport along with ion aggregates, known as the vehicle mechanism, may play a significant role in the ion diffusion process. These dielectric-spectroscopy investigations in a broad temperature and frequency range reveal a typical α–β-relaxation scenario. The α relaxation mirrors the glassy freezing of the dipolar ions, and the β relaxation exhibits the signatures of a Johari–Goldstein relaxation. In contrast to the translational mode detected by neutron scattering, arising from the decoupled faster motion of the DMIM + ions, the α relaxation is well coupled to the dc charge transport, that is, the average translational motion of all three ion species in the material. Finally, the local diffusion process detected by QENS is only weakly dependent on temperature and viscosity and can be ascribed to the typical fast dynamics of glass-forming liquids.

25 ENERGY STORAGE↗
NASA NTRS1987

Evolution of interstellar pickup ions in the solar wind

A model is constructed for the evolution of an interstellar pickup ion distribution in the solar wind. The model assumes that the ions are immediately isotropized at ionization and follows the subsequent development of the distribution function as the particles are convected with the solar wind. The effects of energy diffusion in an ambient wave field with a power law spectrum, adiabatic deceleration in the expanding solar wind, and continual addition of newly ionized particles are all included in the model. An analytical expression describing the evolution of the distribution function in phase space velocity and heliocentric radius is obtained. The distribution quickly approaches an asymptotic shape in phase space which depends on the relative efficiency of the energy diffusion process compared to that of adiabatic deceleration. At large distances from the sun the density of pickup ions falls as 1/r in this model. An expression for the distribution function at large distances and for large particle speed is presented. The asymptotic shape should describe the distribution of pickup ions in the outer heliosphere and could be used as an input distribution for a model of the anomalous component of heliosphere and could be used as an input distribution for a model of the anomalous component of cosmic rays. Comparison of this work with the recent observation of He(+) at 1 AU implies that the energy diffusion process is very weak inside 1 AU.

Isenberg, Philip A.↗
DOE OSTI2017

Comprehensive Model of Single Particle Pulverized Coal Combustion Extended to Oxy-Coal Conditions

Oxy-fired coal combustion is a promising potential carbon capture technology. Predictive CFD simulations are valuable tools in evaluating and deploying oxy-fuel and other carbon capture technologies either as retrofit technologies or for new construction. But, accurate predictive simulations require physically realistic submodels with low computational requirements. In particular, comprehensive char oxidation and gasification models have been developed that describe multiple reaction and diffusion processes. Our work extends a comprehensive char conversion code (CCK), which treats surface oxidation and gasification reactions as well as processes such as film diffusion, pore diffusion, ash encapsulation, and annealing. In this work several submodels in the CCK code were updated with more realistic physics or otherwise extended to function in oxy-coal conditions. Improved submodels include the annealing model, the swelling model, the mode of burning parameter, and the kinetic model, as well as the addition of the chemical percolation devolatilization (CPD) model. We compare our results of the char combustion model to oxy-coal data, and further compared to parallel data sets near conventional conditions. A potential method to apply the detailed code in CFD work is given.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2017

Vacancies and Vacancy-Mediated Self Diffusion in Cr 2 O 3 : A First-Principles Study

Charged and neutral vacancies and vacancy mediated self diffusion in alpha-Cr2O3 were investigated using first principles density functional theory (DFT) and periodic supercell formalism. The vacancy formation energies of charged defects were calculated using the electrostatic finite-size corrections to account for electrostatic interactions between supercells and the corrections for the bandgap underestimation in DFT. Calculations predict that neutral oxygen (O) vacancies are predominant in chromium (Cr)-rich conditions and Cr vacancies with -2 charge state are the dominant defects in O-rich conditions. The charge transition levels of both O and Cr vacancies are deep within the bandgap indicating the stability of these defects. Transport calculations indicate that vacancy mediated diffusion along the basal plane has lower energy barriers for both O and Cr ions. The most favorable vacancy mediated self diffusion processes correspond to the diffusion of Cr ion in 3+ charge state and O ion in 2- state, respectively. Our calculations reveal that Cr triple defects comprised of Cr in octahedral interstitial sites with two adjacent Cr vacancies along the c-axis have a lower formation energy compared to that of charged Cr vacancies. The formation of such triple defects facilitate Cr self diffusion along the c-axis.

Medasani, Bharat (ORCID:0000000220734162)↗
DOE OSTI2023

Spatiotemporal Observation of Quasi-Ballistic Transport of Electrons in Graphene

We report spatiotemporal observations of room-temperature quasi-ballistic electron transport in graphene, which is achieved by utilizing a four-layer van der Waals heterostructure to generate free charge carriers. The heterostructure is formed by sandwiching a MoS 2 and MoSe 2 heterobilayer between two graphene monolayers. Transient absorption measurements reveal that the electrons and holes separated by the type-II interface between MoS 2 and MoSe 2 can transfer to the two graphene layers, respectively. Transient absorption microscopy measurements, with high spatial and temporal resolution, reveal that while the holes in one graphene layer undergo a classical diffusion process with a large diffusion coefficient of 65 cm 2 s –1 and a charge mobility of 5000 cm 2 V –1 s –1 , the electrons in the other graphene layer exhibit a quasi-ballistic transport feature, with a ballistic transport time of 20 ps and a speed of 22 km s –1 , respectively. The different in-plane transport properties confirm that electrons and holes move independently of each other as charge carriers. Furthermore, the optical generation of ballistic charge carriers suggests potential applications for such van der Waals heterostructures as optoelectronic materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗