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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Enhanced enstrophy generation for turbulent convection in low-Prandtl-number fluids

Turbulent convection is often present in liquids with a kinematic viscosity much smaller than the diffusivity of the temperature. Here we reveal why these convection flows obey a much stronger level of fluid turbulence than those in which kinematic viscosity and thermal diffusivity are the same; i.e., the Prandtl number Pr is unity. We compare turbulent convection in air at Pr = 0.7 and in liquid mercury at Pr = 0.021. In this comparison the Prandtl number at constant Grashof number Gr is varied, rather than at constant Rayleigh number Ra as usually done. Our simulations demonstrate that the turbulent Kolmogorov-like cascade is extended both at the large- and small-scale ends with decreasing Pr. The kinetic energy injection into the flow takes place over the whole cascade range. In contrast to convection in air, the kinetic energy injection rate is particularly enhanced for liquid mercury for all scales larger than the characteristic width of thermal plumes. As a consequence, mean values and fluctuations of the local strain rates are increased, which in turn results in significantly enhanced enstrophy production by vortex stretching. The normalized distributions of enstrophy production in the bulk and the ratio of the principal strain rates are found to agree for both Prs. Finally, despite the different energy injection mechanisms, the principal strain rates also agree with those in homogeneous isotropic turbulence conducted at the same Reynolds numbers as for the convection flows. Thus, our results have interesting implications for small-scale turbulence modeling of liquid metal convection in astrophysical and technological applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Converged accelerated finite difference scheme for the multigroup neutron diffusion equation

Computer codes involving neutron transport theory for nuclear engineering applications always require verification to assess improvement. Generally, analytical and semi-analytical benchmarks are desirable, since they are capable of high precision solutions to provide accurate standards of comparison. However, these benchmarks often involve relatively simple problems, usually assuming a certain degree of abstract modeling. In the present work, we show how semi-analytical equivalent benchmarks can be numerically generated using convergence acceleration. Specifically, we investigate the error behavior of a 1D spatial finite difference scheme for the multigroup (MG) steady-state neutron diffusion equation in plane geometry. Since solutions depending on subsequent discretization can be envisioned as terms of an infinite sequence converging to the true solution, extrapolation methods can accelerate an iterative process to obtain the limit before numerical instability sets in. The obtained results have been compared to the analytical solution to the 1D multigroup diffusion equation when available, using FORTRAN as the computational language. Finally, a slowing down problem has been solved using a cascading source update, showing how a finite difference scheme performs for ultra-fine groups (104 groups) in a reasonable computational time using convergence acceleration. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2010

Synthesis, crystal structure, spectrum properties, and electronic structure of a novel non-centrosymmetric borate, BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4}

A novel non-centrosymmetric borate, BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4}, has been prepared by solid state reaction methods below 750 {sup o}C. Single-crystal XRD analysis showed that it crystallizes in the hexagonal group P6{sub 3} with a=10.3919(15) A, c=5.7215(11) A, Z=2. In its structure, AlO{sub 6} octahedra share edges to form 1D {sup 1}{sub {infinity}}[AlO{sub 4}]{sup 5-} chains that are bridged by BO{sub 3} groups through sharing O atoms to form the 3D {sup 3}{sub {infinity}}[AlBO{sub 4}]{sup 2-} framework. The 3D framework affords two kinds of channels that are occupied by Bi{sup 3+}/Cd{sup 2+} atoms only or by Bi{sup 3+}/Cd{sup 2+} atoms together with BO{sub 3} groups. The IR spectrum further confirmed the presence of BO{sub 3} groups. Second-harmonic-generation measurements displayed a response of about 0.5xKDP (KH{sub 2}PO{sub 4}). UV-vis diffuse reflectance spectrum showed a band gap of about 3.19 eV. Solid-state fluorescence spectrum exhibited the maximum emission peak at around 390.6 nm. Band structure calculations indicated that it is an indirect semiconductor. -- Graphical abstract: BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4} has a 3D network formed by stitching 1D chains of edge-sharing AlO{sub 6} octahedra via BO{sub 3} groups. There are channels occupied by Bi{sup 3+}/Cd{sup 2+} only or by Bi{sup 3+}/Cd{sup 2+} with BO{sub 3} groups. Display Omitted

36 MATERIALS SCIENCE↗
DOE OSTI2020

Optimization and Prediction of Spectral Response of Metasurfaces Using Artificial Intelligence

Hot-electron generation has been a topic of intense research for decades for numerous applications ranging from photodetection and photochemistry to biosensing. Recently, the technique of hot-electron generation using non-radiative decay of surface plasmons excited by metallic nanoantennas, or meta-atoms, in a metasurface has attracted attention. These metasurfaces can be designed with thicknesses on the order of the hot-electron diffusion length. The plasmonic resonances of these ultrathin metasurfaces can be tailored by changing the shape and size of the meta-atoms. One of the fundamental mechanisms leading to generation of hot-electrons in such systems is optical absorption, therefore, optimization of absorption is a key step in enhancing the performance of any metasurface based hot-electron device. Here we utilized an artificial intelligence-based approach, the genetic algorithm, to optimize absorption spectra of plasmonic metasurfaces. Using genetic algorithm optimization strategies, we designed a polarization insensitive plasmonic metasurface with 90% absorption at 1550 nm that does not require an optically thick ground plane. We fabricated and optically characterized the metasurface and our experimental results agree with simulations. Finally, we present a convolutional neural network that can predict the absorption spectra of metasurfaces never seen by the network, thereby eliminating the need for computationally expensive simulations. Our results suggest a new direction for optimizing hot-electron based photodetectors and sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2010

Gravitational wave generated by mass ejection in protoneutron star neutrino burst

In this work we discuss the mechanism of mass ejection in protoneutron stars induced by diffusion of neutrinos. A dynamical calculation is employed in order to determine the amount of matter ejected and the properties of the remnant compact object [1]. The equations of state of this supra-nuclear regime [2] is properly linked with others describing the different sub-nuclear regimes of density [3, 4, 5]. For specified initial configurations of the protoneutron star, we solve numerically the set of equations of motion together with a schematic treatment of the neutrino transport through the dense stellar medium. We investigate the gravitational waves production accompanying the mass ejection induced by the neutrino burst. It is estimated the gravitational wave intensity and the detection of such wave by the existing detector or near future project for this purpose is discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

CMB lensing reconstruction in the presence of diffuse polarized foregrounds

The measurement and characterization of the lensing of the cosmic microwave background (CMB) is key goal of the current and next generation of CMB experiments. We perform a case study of a three-channel balloon-borne CMB experiment observing the sky at (l,b)=(250°,−38°) and attaining a sensitivity of 5.25 μK−arcmin with 8' angular resolution at 150 GHz, in order to assess whether the effect of polarized Galactic dust is expected to be a significant contaminant to the lensing signal reconstructed using the EB quadratic estimator. We find that for our assumed dust model, polarization fractions of about as low as a few percent may lead to a significant dust bias to the lensing convergence power spectrum. We investigated a parametric component separation method, proposed by Stompor et al. (2009), as well as a template cleaning method, for mitigating the effect of this dust bias. The template-based method recovers unbiased convergence power spectrum in all polarization fraction cases we considered, while for the component separation technique we find a dust contrast regime in which the accuracy of the profile likelihood spectral index estimate breaks down, and in which external information on the dust frequency scaling is needed. We propose a criterion for putting a requirement on the accuracy with which the dust spectral index must be estimated or constrained, and demonstrate that if this requirement is met, then the dust bias can be removed.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1986

Can stochastic, dissipative wave fields be treated as random walk generators

A suggestion by Meek et al. (1985) that the gravity wave field be viewed as stochastic, with significant nonlinearities, is applied to calculate diffusivities. The purpose here is to calculate the diffusivity for stochastic wave model and compare it with previous diffusivity estimates. The researchers do this for an idealized case in which the wind velocity changes but slowly, and for which saturation is the principal mechanism by which wave energy is lost. A related calculation was given in a very brief way (Weinstock, 1976), but the approximations were not fully justified, nor were the physical pre-suppositions clearly explained. The observations of Meek et al. (1985) have clarified the pre-suppositions for the researchers and provided a rationalization and improvement of the approximations employed.

Weinstock, J.↗
DOE OSTI2016

Laser pulse driven terahertz generation via resonant transition radiation in inhomogeneous plasmas

An intense, short laser pulse propagating across a plasma boundary ponderomotively drives THz radiation. Full format PIC simulations and theoretical analysis are conducted to investigate the properties of this radiation. Simulation results which show the THz emission originates in regions of varying density and covers a broad spectrum with maximum frequency close to the maximum plasma frequency. In the case of a sharp vacuum-plasma boundary, the radiation is generated symmetrically at the plasma entrance and exit, and its properties are independent of plasma density when the density exceeds a characteristic value determined by the product of the plasma frequency and the laser pulse duration. For a diffuse vacuum-plasma boundary, the emission from the plasma entrance and exit is asymmetric: increasing and decreasing density ramps enhance and diminish the radiated energy, respectively. Enhancements by a factor of 50 are found and simulations show that a 1.66 J, 50 fs driver pulse can generate ∼400 μJ of THz radiation in a 1.2 mm increasing density ramp. We present a model that attributes this effect to a plasma resonance process in the density ramp. The results from the model match those of the simulations for ramp lengths less than 600 μm. For longer ramps for which simulations are too time consuming, the model shows that the amount of radiation reaches a maximum at a ramp length determined by collisional absorption.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Measuring radiation damage dynamics by pulsed ion beam irradiation. 2015 Annual Progress Report for DOE/NE/NEET

The major goal of this project is to develop and demonstrate a novel experimental approach to access the dynamic regime of radiation damage formation processes in nuclear materials. In particular, the project exploits a pulsed-ion-beam method in order to gain insight into defect interaction dynamics by measuring effective defect interaction time constants and defect diffusion lengths. For Year 2, this project had the following two major milestones: (i) measurement of the temperature dependence of defect dynamics in SiC and (ii) the evaluation of the robustness of the pulsed beam method from studies of the defect generation rate. As we describe below, both of these milestones have been met.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Selection and Assessment of Phenomenological Models of Tumor Growth

We address general approaches to the rational selection and validation of mathematical and computational models of tumor growth using methods of Bayesian inference. The model classes are derived from a general diffuse-interface, continuum mixture theory and focus on mass conservation of mixtures with up to four species. Synthetic data are generated using higher-order base models. We discuss general approaches to model calibration, validation, plausibility, and selection based on Bayesian-based methods, information theory, and maximum information entropy. We also address computational issues and provide numerical experiments based on Markov chain Monte Carlo algorithms and high performance computing implementations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Three-Dimensional Free Gas Flow Focuses Basin-Wide Microbial Methane to Concentrated Methane Hydrate Reservoirs in Geological System

Here, we present a systematic model that links the generation, migration, phase partitioning, and accumulation of methane into a closed loop as the sediment is deposited from the seafloor and buried through the base of hydrate stability zone (BHSZ). In our model, methane is generated by biodegradation of organic carbon in muds. Hydrate does not form and methane is not trapped until a coarse-grained layer is deposited, because the small pores prevent hydrate formation in muds. Instead, methane diffuses into sands/silts where methane solidifies into hydrate. As hydrate-bearing sands/silts pass through the BHSZ during sediment burial, methane hydrate dissociates, and releases free gas. The released and the newly generated free gas below the BHSZ concentrates into a vertical/dipping zone with low capillary entry pressure and high permeability and flows upward driven its buoyancy. When free gas reaches the hydrate stability zone (HSZ), capillary forces drive free gas to flow laterally, preferentially enter sands/silts, feed hydrate growth, and elevate hydrate saturation. With three-dimensional focused free gas flow, microbial methane that is generated from a much larger fetch area of the entire basin, both above and below the BHSZ, is concentrated into coarse-grained layers at structural closures for hydrate formation. Our model illustrates how geological evolution, microbial methane generation, and gas flow by buoyancy couple to generate concentrated hydrate deposits in geological system. These insights can be used to explore for high-concentration methane hydrate and are important for understanding the methane budget and carbon cycle under the seafloor.

58 GEOSCIENCES↗
DOE OSTI2023

Towards inverse microstructure-centered materials design using generative phase-field modeling and deep variational autoencoders

The field of Integrated Computational Materials Engineering (ICME) combines a broad range of methods to study materials’ responses over a spectrum of length scales. A relatively unexplored aspect of microstructure-sensitive materials design is uncertainty propagation and quantification (UP/UQ) of materials’ microstructure, as well as establishing process-structure–property (PSP) relationships for inverse material design. In this study, an efficient UP technique built on the idea of changing probability measures and a deep generative unsupervised representative machine learning method for microstructure-based design of thermal conductivity of materials is proposed. Probability measures are used to represent microstructure space, and Wasserstein metrics are used to test the efficiency of the UP method. By using deep Variational AutoEncoder (VAE), we identify the correlations between the material/process parameters and the thermal conductivity of heterogeneous dual-phase microstructures. Through high-throughput screening, UP, and the deep-generative VAE method, PSP relationships that are too complex can be revealed by exploiting the materials’ design space with an emphasis on microstructures. As a last point, we demonstrate generative machine learning serves as a useful tool for inverse microstructure-centered materials design, and we demonstrate this by examining the inverse design of thermal conductivity in nano-structured materials. Here, the results reveal the effects of morphology, volume fraction, characteristic length scale, and the individual thermal diffusivity of phases on the thermal conductivity of dual-phase alloys. Our findings emphasize the advantages of high-throughput phase-field modeling and generative deep learning for linking PSP and inverse microstructure-centered materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Gradient nanostructuring via compositional means

Nanocrystalline metals are inherently unstable against thermal and mechanical stimuli, commonly resulting in significant grain growth. Also, while these metals exhibit substantial Hall-Petch strengthening, they tend to suffer from low ductility and fracture toughness. With regard to the grain growth problem, alloying elements have been employed to stabilize the microstructure through kinetic and/or thermodynamic mechanisms. And to address the ductility challenge, spatially-graded grain size distributions have been developed to facilitate heterogeneous deformation modes: high-strength at the surface and plastic deformation in the bulk. In the present work, we combine these two strategies and present a new methodology for the fabrication of gradient nanostructured metals via compositional means. Here, we have demonstrated that annealing a compositionally stepwise Pt-Au film with a homogenous microstructure results in a film with a spatial microstructural gradient, exhibiting grains which can be twice as wide in the bulk compared to the outer surfaces. Additionally, phase-field modeling was employed for the comparison with experimental results and for further investigation of the competing mechanisms of Au diffusion and thermally induced grain growth. This fabrication method offers an alternative approach for developing the next generation of microstructurally stable gradient nanostructured films.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Calcium Gradient-Doped LiNi 0.5 Mn 1.5 O 4 Cathode for Long Cycle Life Lithium-Ion Batteries

High-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) has attracted considerable attention as a cathode material for next-generation lithium-ion batteries due to its high operating voltage and intrinsically fast lithium-ion diffusion kinetics. However, the practical implementation of LNMO remains limited by its rapid capacity decay, primarily associated with bulk structural instability and parasitic interfacial reactions. To address these issues, we innovatively introduced calcium (Ca) as a dopant to enhance both the oxygen framework and surface stabilities of the LNMO crystal through gradient doping. Observations from the electronic microscopies, X-ray diffraction, and the elemental analysis confirmed that Ca is preferentially enriched at the particle surface, and a disordered crystal phase is preserved in the bulk in the gradient-doped LNMO cathodes. As cathodes in LIBs, the Ca gradient-doped (Ca gr) LNMO materials delivered formation capacities of ∼126−130 mAh/g and exhibited Coulombic efficiencies of 88−95%, which are consistently higher than those of the uniform-doped samples at the same doping level and undoped sample. Especially, the Ca gr 0.05 LNMO cathode demonstrated significantly improved rate capability with ∼113 mAh/g preserved at 10 C, while ∼92 mAh/g and ∼110 mAh/g for undoped and Ca uniform 0.05 LNMO, respectively, and excellent cycling stability, retaining ∼124.1 mAh/g (∼96.3% capacity retention) after 500 cycles. The analysis of cyclic voltammetry, differential capacity, and electrochemical impedance revealed that the excellent electrochemical performance is attributed to the structural and morphological advantages of gradient-doped LNMO cathodes with a disordered bulk structure for fast Li + diffusion and a Ca-enriched surface for minimizing the Mn dissolution.

25 ENERGY STORAGE↗
DOE OSTI2023

Atomic-scale probing of short-range order and its impact on electrochemical properties in cation-disordered oxide cathodes

Abstract Chemical short-range-order has been widely noticed to dictate the electrochemical properties of Li-excess cation-disordered rocksalt oxides, a class of cathode based on earth abundant elements for next-generation high-energy-density batteries. Existence of short-range-order is normally evidenced by a diffused intensity pattern in reciprocal space, however, derivation of local atomic arrangements of short-range-order in real space is hardly possible. Here, by a combination of aberration-corrected scanning transmission electron microscopy, electron diffraction, and cluster-expansion Monte Carlo simulations, we reveal the short-range-order is a convolution of three basic types: tetrahedron, octahedron, and cube. We discover that short-range-order directly correlates with Li percolation channels, which correspondingly affects Li transport behavior. We further demonstrate that short-range-order can be effectively manipulated by anion doping or post-synthesis thermal treatment, creating new avenues for tailoring the electrochemical properties. Our results provide fundamental insights for decoding the complex relationship between local chemical ordering and properties of crystalline compounds.

25 ENERGY STORAGE↗
DOE OSTI2016

Critical dynamics of gravito-convective mixing in geological carbon sequestration

When CO 2 is injected in saline aquifers, dissolution causes a local increase in brine density that can cause Rayleigh-Taylor-type gravitational instabilities. Depending on the Rayleigh number, density-driven flow may mix dissolved CO 2 throughout the aquifer at fast advective time-scales through convective mixing. Heterogeneity can impact density-driven flow to different degrees. Zones with low effective vertical permeability may suppress fingering and reduce vertical spreading, while potentially increasing transverse mixing. In more complex heterogeneity, arising from the spatial organization of sedimentary facies, finger propagation is reduced in low permeability facies, but may be enhanced through more permeable facies. The connectivity of facies is critical in determining the large-scale transport of CO 2 -rich brine. We perform high-resolution finite element simulations of advection-diffusion transport of CO 2 with a focus on facies-based bimodal heterogeneity. Permeability fields are generated by a Markov Chain approach, which represent facies architecture by commonly observed characteristics such as volume fractions. CO 2 dissolution and phase behavior are modeled with the cubic-plus-association equation-of-state. Our results show that the organization of high-permeability facies and their connectivity control the dynamics of gravitationally unstable flow. Lastly, we discover new flow regimes in both homogeneous and heterogeneous media and present quantitative scaling relations for their temporal evolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Orchestration of ErbB3 signaling through heterointeractions and homointeractions

Members of the ErbB family of receptor tyrosine kinases are capable of both homointeractions and heterointeractions. Because each receptor has a unique set of binding sites for downstream signaling partners and differential catalytic activity, subtle shifts in their combinatorial interplay may have a large effect on signaling outcomes. The overexpression and mutation of ErbB family members are common in numerous human cancers and shift the balance of activation within the signaling network. Here we report the development of a spatial stochastic model that addresses the dynamics of ErbB3 homodimerization and heterodimerization with ErbB2. The model is based on experimental measures for diffusion, dimer off-rates, kinase activity, and dephosphorylation. We also report computational analysis of ErbB3 mutations, generating the prediction that activating mutations in the intracellular and extracellular domains may be subdivided into classes with distinct underlying mechanisms. We show experimental evidence for an ErbB3 gain-of-function point mutation located in the C-lobe asymmetric dimerization interface, which shows enhanced phosphorylation at low ligand dose associated with increased kinase activity.

59 BASIC BIOLOGICAL SCIENCES↗