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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Mixing model with multi-particle interactions for Lagrangian simulations of turbulent mixing

We report on the numerical study of the mixing volume model (MVM) for molecular diffusion in Lagrangian simulations of turbulent mixing problems. The MVM is based on the multi-particle interaction in a finite volume (mixing volume). A priori test of the MVM, based on the direct numerical simulations of planar jets, is conducted in the turbulent region and the interfacial layer between the turbulent and non-turbulent fluids. The results show that the MVM predicts well the mean effects of the molecular diffusion under various numerical and flow parameters. The number of the mixing particles should be large for predicting a value of the molecular diffusion term positively correlated to the exact value. The size of the mixing volume relative to the Kolmogorov scale η is important in the performance of the MVM. The scalar transfer across the turbulent/non-turbulent interface is well captured by the MVM especially with the small mixing volume. Furthermore, the MVM with multiple mixing particles is tested in the hybrid implicit large-eddy-simulation/Lagrangian-particle-simulation (LES–LPS) of the planar jet with the characteristic length of the mixing volume of O(100η). Despite the large mixing volume, the MVM works well and decays the scalar variance in a rate close to the reference LES. The statistics in the LPS are very robust to the number of the particles used in the simulations and the computational grid size of the LES. Both in the turbulent core region and the intermittent region, the LPS predicts a scalar field well correlated to the LES.

42 ENGINEERING↗
DOE OSTI2016

A modeling approach for heat conduction and radiation diffusion in plasma-photon mixture in temperature nonequilibrium

We present a simple approach for determining ion, electron, and radiation temperatures of heterogeneous plasma-photon mixtures, in which temperatures depend on both material type and morphology of the mixture. The solution technique is composed of solving ion, electron, and radiation energy equations for both mixed and pure phases of each material in zones containing random mixture and solving pure material energy equations in subdivided zones using interface reconstruction. Application of interface reconstruction is determined by the material configuration in the surrounding zones. In subdivided zones, subzonal inter-material energy exchanges are calculated by heat fluxes across the material interfaces. Inter-material energy exchange in zones with random mixtures is modeled using the length scale and contact surface area models. In those zones, inter-zonal heat flux in each material is determined using the volume fractions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Nanoparticle Diffusion in Miscible Polymer Nanocomposite Melts

X-ray photon correlation spectroscopy measurements were used to quantify the dynamics of bare and bimodal grafted silica nanoparticles mixed with PEO melts of different molecular weights. In dilute polymer nanocomposite (PNC) samples, we find diffusive NP behavior as described by the Stokes–Einstein relationship so long as the adsorbed PEO polymer layer is taken into account in determining both the effective NP size and its role on composite viscosity. The size of this bound layer was found to be approximately 2R g , where R g is the chain radius of gyration. We also expanded our system to investigate how the dynamics of grafted NPs differ from bare NPs with an adsorbed layer. We showed that the dynamics again can be determined by an effective NP radius at a scale smaller than the effective interparticle spacing; however, at larger length scales, the morphology and grafting parameters play a major role in the system dynamics. These results allow us to quantify NP ordering driven by polymer crystallization. It has previously been speculated that behavior is controlled by the relative ratio of time scale of crystal growth and the diffusive time scale of the NPs, a Peclet number. When the former time scale is longer, then the NPs are expected to be segregated into the interlamellar amorphous zones, while the NPs are too slow to be reorganized in the opposite case. We show here that this conjecture is quantitatively correct and the demarcation in behavior occurs for Pe = 1. Thus, we provide a way to estimate a critical spherulite growth rate for any semicrystalline PNC, at which a given NP can be ordered. Together, the results of this study permit us to tunably design PNCs through directed dispersion of NPs in a polymer matrix.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Stereochemically‐Controlled Fluorinated Copolymers for Selectively Permeable Barrier Applications

Selective oxygen permeability coupled with low water vapor transmission is essential for biomedical and packaging applications requiring controlled oxygen flux under humid conditions. However, most high‐performance barrier polymers depend on perfluoroalkyl substances (PFAS), whose persistence and regulatory restrictions limit their long‐term applicability. We designed a series of stereocontrolled thiol‐yne‐based polyesters, including both fluorinated and non‐fluorinated variants, for selective oxygen permeability with considerable water barrier performance. Tailoring polymer crystallinity and morphology tuned both oxygen transport and mechanical properties. Fluorinated polymers demonstrated enhanced hydrophobicity and water resistance while maintaining oxygen diffusivity within a range relevant to oxygen‐sensing applications. Structure–property relationships were elucidated through small‐ and wide‐angle X‐ray scattering, revealing semi‐crystalline domains influenced by fluorine content and dithiol chain length. Barrier performance was rigorously evaluated via water vapor transmission rate and dynamic vapor sorption, showing reduced water uptake with increasing dithiol monomer length and crystallinity. In conclusion, this work introduces a PFAS‐free alternative to conventional barrier materials and establishes a tunable materials platform with potential relevance for biomedical devices and packaging systems requiring controlled oxygen permeability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Laser powder bed fusion of Inconel 718 on 316 stainless steel

The joining of Inconel 718 and 316 stainless steel has notable industrial importance. However, traditional arc-welding has many issues. In particular, the formation of the detrimental Nb-rich Laves phase in the heat affected zone can promote crack initiation and propagation, which leads to poor mechanical properties. The small heat input and the rapid solidification of laser powder bed fusion (PBF) has the potential to suppress this problem. Despite the infancy of the multi-material PBF, it is of interest to investigate the relationship among the process parameter, the microstructure at the materials joining point, and the mechanical performance. In this study, we used high-speed x-ray imaging to in-situ monitor the printing of Inconel 718 tracks on a 316H SS substrate via laser powder bed fusion, followed by post-build characterization and testing with SEM, XRD and nanoindentation. We observed that a higher linear energy density resulted in a more diffused interface and a smaller compositional gradient, but as a trade-off, generated more keyhole pores and thermal cracks. Furthermore, we also showed that the built layer exhibited chemical inhomogeneity at two length scales: a tens-of-mu m-scale compositional vortex due to the melt flow, and a sub-mu m-scale Nb-rich dendritic structure due to the non-equilibrium solidification that led to the formation of the Laves phase. It was inferred that the chemical inhomogeneity may benefit the mechanical properties at the interface by providing more interlocking between the two materials and also by limiting the effect of the brittle Laves phase to potentially short range.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Measurement of Three Transport Coefficients and the Thermodynamic Factor in Block Copolymer Electrolytes with Different Morphologies

The design and engineering of composite materials is one strategy to satisfy the materials needs of systems with multiple orthogonal property requirements. In the case of rechargeable batteries with lithium metal anodes, the system requires a separator with fast lithium ion transport and good mechanical strength. In this work, we focus on the system polystyrene-block-poly(ethylene oxide) (SEO) with bis(trifluoromethane)sulfonimide lithium salt (LiTFSI). Ion transport occurs in the salt-containing poly(ethylene oxide)-rich domains. Mechanical rigidity arises due to the glassy nature of polystyrene (PS). If we assume that the salt does not interact with the PS-rich domains, we can describe ion transport in the electrolyte by three transport parameters (ionic conductivity, κ, salt diffusion coefficient, D, and cation transference number, t + 0 ) and a thermodynamic factor, T f . By systematically varying the volume fraction of the conducting phase, Φ c between 0.29 and 1.0, and chain length, N between 80 and 8000, we elucidate the role of morphology on ion transport. We find that κ is the strongest function of morphology, varying by three full orders of magnitude, while D is a weaker function of morphology. To calculate t + 0 and T f , we measure the current fraction, ρ + , and the open circuit potential, U, of concentration cells. We find that ρ + and U follow universal trends as a function of salt concentration, regardless of chain length, morphology, or Φ c , allowing us to calculate t + 0 for any SEO/LiTFSI or PEO/LiTFSI mixture when κ and D are known. Finally, the framework developed in this paper enables predicting the performance of any block copolymer electrolyte in a rechargeable battery.

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

Cross-Linked Ionomer Gel Separators for Polysulfide Shuttle Mitigation in Magnesium–Sulfur Batteries: Elucidation of Structure–Property Relationships

Cross-linked ionomer networks of varying poly- (ethylene glycol) diacrylate cross-linker chain length, ionic comonomer chemistry, and comonomer ratio have been studied for their use as polysulfide shuttle inhibiting separators in magnesium–sulfur (Mg–S) batteries. Through the use of X-ray scattering, polysulfide diffusion experiments, conductivity measurements, and Mg–S cell cycling, it was determined in this work that inclusion of tethered anions in polymer networks mitigates the polysulfide shuttle effect. Polysulfide crossover through networks into a bulk electrolyte can be reduced by absorption into the polymer gel, steric rejection, and electrostatic rejection, with the predominance of these mechanisms dictated by polymer composition and structure. The best network composition allowed an initial Mg–S cell discharge capacity of 522 mAh/g compared to a discharge capacity of 365 mAh/g using a literature standard glass fiber separator. The ionomer cell saw 67% capacity retention after three cycles, whereas the glass fiber separator could not complete the first charging cycle due to the polysulfide shuttle.

25 ENERGY STORAGE↗
DOE OSTI2014

Influence of composition and substrate miscut on the evolution of (105)-terminated in-plane Si{sub 1−x}Ge{sub x} quantum wires on Si(001)

Isolated in-plane wires on Si(001) are promising nanostructures for quantum transport applications. They can be fabricated in a catalyst-free process by thermal annealing of self-organized Si{sub 1−x}Ge{sub x} hut clusters. Here, we report on the influence of composition and small substrate miscuts on the unilateral wire growth during annealing at 570 °C. The addition of up to 20% of Si mainly affects the growth kinetics in the presence of energetically favorable sinks for diffusing Ge atoms, but does not significantly change the wire base width. For the investigated substrate miscuts of <0.12°, we find geometry-induced wire tapering, but no strong influence on the wire lengths. Miscuts <0.02° lead to almost perfect quantum wires terminated by virtually step-free (105) and (001) facets over lengths of several 100 nm. Generally, the investigated Si{sub 1−x}Ge{sub x} wires are metastable: Annealing at ≥600 °C under otherwise identical conditions leads to the well-known coexistence of Si{sub 1−x}Ge{sub x} pyramids and domes.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Low Mach number fluctuating hydrodynamics for electrolytes

Here, we formulate and study computationally the low Mach number fluctuating hydrodynamic equations for electrolyte solutions. We are also interested in studying transport in mixtures of charged species at the mesoscale, down to scales below the Debye length, where thermal fluctuations have a significant impact on the dynamics. Continuing our previous work on fluctuating hydrodynamics of multicomponent mixtures of incompressible isothermal miscible liquids (A. Donev, et al., Physics of Fluids, 27, 3, 2015), we now include the effect of charged species using a quasielectrostatic approximation. Localized charges create an electric field, which in turn provides additional forcing in the mass and momentum equations. Our low Mach number formulation eliminates sound waves from the fully compressible formulation and leads to a more computationally efficient quasi-incompressible formulation. Furthermore, we demonstrate our ability to model saltwater (NaCl) solutions in both equilibrium and nonequilibrium settings. We show that our algorithm is second-order in the deterministic setting, and for length scales much greater than the Debye length gives results consistent with an electroneutral/ambipolar approximation. In the stochastic setting, our model captures the predicted dynamics of equilibrium and nonequilibrium fluctuations. We also identify and model an instability that appears when diffusive mixing occurs in the presence of an applied electric field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Representational analysis of extended disorder in atomistic ensembles derived from total scattering data

With the increased availability of high-intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distribution function method has become a standard analysis technique for studying disorder of local coordination spheres and at intermediate atomic separations. In some cases, rational modeling of the total scattering data (Bragg and diffuse) becomes intractable with least-squares approaches, necessitating reverse Monte Carlo simulations using large atomistic ensembles. However, the extraction of meaningful information from the resulting atomistic ensembles is challenging, especially at intermediate length scales. Representational analysis is used here to describe the displacements of atoms in reverse Monte Carlo ensembles from an ideal crystallographic structure in an approach analogous to tight-binding methods. Rewriting the displacements in terms of a local basis that is descriptive of the ideal crystallographic symmetry provides a robust approach to characterizing medium-range order (and disorder) and symmetry breaking in complex and disordered crystalline materials. Lastly, this method enables the extraction of statistically relevant displacement modes (orientation, amplitude and distribution) of the crystalline disorder and provides directly meaningful information in a locally symmetry-adapted basis set that is most descriptive of the crystal chemistry and physics.

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

Different measures of speckle and coherence at the output of a multimode optical fiber

Excitation of a multimode fiber with a focused spatially coherent light of finite bandwidth results in a partially coherent light at the output of the fiber. In this report, we observe the properties of speckle and classical coherence of such light with analytical theory, numerical modeling, and experimentally. Of particular interest is the relationship between measures of coherence and speckle and their dependence on input source bandwidth and fiber length. Speckle contrast is easy to measure experimentally and there exist at least two different methods to generate ensembles of random speckles. We demonstrate that speckle contrast evaluated over the ensemble of external diffusers is related to the number of effective modes—one of the characteristics of beam global coherence. The other speckle contrast measure evaluated over the ensemble of random bends and twists of the fiber is related to residual coherence, which is the pedestal on the average modulus of the complex degree of the coherence function on the output endface of the fiber.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Compact Diffusion Bonded Heat Exchanger Fatigue Life Simulations (Final Report)

Compact diffusion bonded heat exchangers are essential for high pressure heat exchange, but they are subject to thermal fatigue and ramp rate limitations. Simulation of these geometries is challenging with a large range of length and time scales from thousands of mm-sized microchannels inside a m-sized heat exchanger. Multi-physics simulations including thermal, fluid, and solid mechanics components are being used to predict stress within the heat exchangers under these conditions. These predictions can then be used to understand thermal ramp rate limitations while keeping maximum stresses low as well as fatigue life predictions from well-known empirical models.

42 ENGINEERING↗
NASA NTRS1972

Experimental investigation of an axisymmetric free jet with an initially uniform velocity profile

An experimental investigation was conducted to determine the flow characteristics of a circular free helium jet having an initially uniform velocity profile. Complete velocity profiles are presented at Reynolds numbers of 1027 and 4571 at 0, 3, 6, 10, 15, and 20 nozzle diameters (where possible) from the nozzle exit. Centerline velocity decay and potential core length were obtained over a range of Reynolds numbers from 155 to 5349 at distances up to and including 25 nozzle diameters from the nozzle exit. The angles of spread associated with the diffusion of the jet downstream of the nozzle are also given. Axial jet momentum flux and entrained mass flux, at various distances downstream of the nozzle, are presented as a function of the jet Reynolds number.

Labus, T. L.↗
NASA NTRS1995

Coupled Monte Carlo Probability Density Function/ SPRAY/CFD Code Developed for Modeling Gas-Turbine Combustor Flows

The success of any solution methodology for studying gas-turbine combustor flows depends a great deal on how well it can model various complex, rate-controlling processes associated with turbulent transport, mixing, chemical kinetics, evaporation and spreading rates of the spray, convective and radiative heat transfer, and other phenomena. These phenomena often strongly interact with each other at disparate time and length scales. In particular, turbulence plays an important role in determining the rates of mass and heat transfer, chemical reactions, and evaporation in many practical combustion devices. Turbulence manifests its influence in a diffusion flame in several forms depending on how turbulence interacts with various flame scales. These forms range from the so-called wrinkled, or stretched, flamelets regime, to the distributed combustion regime. Conventional turbulence closure models have difficulty in treating highly nonlinear reaction rates. A solution procedure based on the joint composition probability density function (PDF) approach holds the promise of modeling various important combustion phenomena relevant to practical combustion devices such as extinction, blowoff limits, and emissions predictions because it can handle the nonlinear chemical reaction rates without any approximation. In this approach, mean and turbulence gas-phase velocity fields are determined from a standard turbulence model; the joint composition field of species and enthalpy are determined from the solution of a modeled PDF transport equation; and a Lagrangian-based dilute spray model is used for the liquid-phase representation with appropriate consideration of the exchanges of mass, momentum, and energy between the two phases. The PDF transport equation is solved by a Monte Carlo method, and existing state-of-the-art numerical representations are used to solve the mean gasphase velocity and turbulence fields together with the liquid-phase equations. The joint composition PDF approach was extended in our previous work to the study of compressible reacting flows. The application of this method to several supersonic diffusion flames associated with scramjet combustor flow fields provided favorable comparisons with the available experimental data. A further extension of this approach to spray flames, three-dimensional computations, and parallel computing was reported in a recent paper. The recently developed PDF/SPRAY/computational fluid dynamics (CFD) module combines the novelty of the joint composition PDF approach with the ability to run on parallel architectures. This algorithm was implemented on the NASA Lewis Research Center's Cray T3D, a massively parallel computer with an aggregate of 64 processor elements. The calculation procedure was applied to predict the flow properties of both open and confined swirl-stabilized spray flames.

Source record↗
NASA NTRS2015

The North Galactic Pole Rift and the Local Hot Bubble

The North Galactic Pole Rift (NGPR) is one of the few distinct neutral hydrogen clouds at high Galactic latitudes that have well-defined distances. It is located at the edge of the Local Cavity (LC) and provides an important test case for understanding the Local Hot Bubble (LHB), the presumed location for the hot diffuse plasma responsible for much of the observed 1/4 keV emission originating in the solar neighborhood. Using data from the ROSAT All- Sky Survey and the Planck reddening map, we find the path length within the LC (LHB plus Complex of Local Interstellar Clouds) to be 98 plus or minus 27 pc, in excellent agreement with the distance to the NGPR of 98 +/- 6 pc. In addition, we examine another 14 directions that are distributed over the sky where the LC wall is apparently optically thick at 1/4 keV. We find that the data in these directions are also consistent with the LHB model and a uniform emissivity plasma filling most of the LC.

ISM: bubbles aEuro" ISM: clouds aEuro" ISM: magnet↗
DOE OSTI2016

Optimizing ZnS/6LiF scintillators for wavelength-shifting-fiber neutron detectors

In this paper we compare the performance of grooved and flat ZnS/6LiF scintillators in a wavelength shifting-fiber (WLSF) detector. Flat ZnS/6LiF scintillators with the thickness L=0.2-0.8 mm were characterized using photon counting and pulse-height analysis and compared to a grooved scintillator of approximately 0.8 mm thick. While a grooved scintillator considerably increases the apparent thickness of the scintillator to neutrons for a given coating thickness, we find that the flat scintillators perform better than the grooved scintillators in terms of both light yield and neutron detection efficiency. The flat 0.8-mm-thick scintillator has the highest light output, and it is 52% higher compared with a grooved scintillator of same thickness. The lower light output of the grooved scintillator as compared to the flat scintillator is consistent with the greater scintillator-WLSF separation and the much larger average emission angle of the grooved scintillator. We also find that the average light cone width, or photon travel-length as measured using time-of-flight powder diffraction of diamond and vanadium, decreases with increasing L in the range of L=0.6-0.8 mm. This result contrasts with the traditional Swank diffusion model for micro-composite scintillators, and could be explained by a decrease in photon diffusion-coefficient or an increase in micro-particle content in the flat scintillator matrix for the thicker scintillators.

Crow, Lowell↗
DOE OSTI2015

Hydrothermal synthesis of cerium titanate nanorods and its application in visible light photocatalysis

Highlights: • Cerium titanate nanorods have been synthesized by a simple hydrothermal process. • The size of the cerium titanate nanorods can be controlled by growth conditions. • Cerium titanate nanorods exhibit good photocatalytic activities for methyl blue. - Abstract: Cerium titanate nanorods have been prepared via a hydrothermal process using sodium dodecyl sulfate (SDS) as the surfactant. The cerium titanate nanorods have been analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution TEM (HRTEM), and ultraviolet–visible (UV–vis) diffuse reflectance spectrum. XRD shows that the nanorods are composed of CeTi{sub 21}O{sub 38} phase. Electron microscopy observations indicate that the nanorods have good single crystalline nature. The diameter and length of the nanorods are about 50–200 nm and 1–2 μm, respectively. Cerium titanate nanorods have a band gap of 2.65 eV. The photocatalytic activities of the nanorods have been investigated by degrading methylene blue (MB) under visible light irradiation. MB solution with the concentration of 10 mg L{sup −1} can be degraded totally with the irradiation time increasing to 240 min. Cerium titanate nanorods exhibit great potential in photocatalytic degradation of MB under visible light irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bayesian Analysis of TRISO Fuel: Quantifying Model Inadequacy, Incorporating Lower-Length-Scale Effects, and Developing Parallel Active Learning Capabilities

The U.S. Department of Energy (DOE)’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel-cycle systems. This program has been providing engineering-scale support for the continued development of BISON, a high-fidelity, high-resolution fuel performance tool. Fuel behavior in nuclear reactors is governed by a complex network of mechanisms that interact with various other physics aspects in the reactor system. Any model developed to represent fuel behavior will likely be idealized, resulting in uncertainties when comparing their predictions against the observed data. In Fiscal Year (FY)-23, we initiated the Uncertainty Quantification (UQ) work by using Bayesian methods to establish a level of model trustworthiness and further improve it, with a particular emphasis on TRI-Structural isOtropic (TRISO) nuclear fuel. This year, we further expanded on that UQ work by investigating an approach to quantifying model inadequacy and accounting for lower-length scale (LLS) effects in TRISO silver (Ag) release modeling. Furthermore, we are implementing parallel active learning capabilities to reduce the computational cost (i.e., required computational resources and elapsed time) of performing UQ. Specifically, we utilized The Kennedy O’Hagan framework for Bayesian uncertainty quantification (KOH) to account for model inadequacy in TRISO Ag release predictions made by BISON. The KOH framework represents an improvement over the standard Bayesian framework used in FY-23. Explicitly accounting for model inadequacy in the Bayesian framework helps establish the level of experimental noise uncertainty in the Advanced Gas Reactor (AGR) data. We compared the inverse UQ results obtained from both the standard Bayesian and KOH frameworks in light of the AGR-2/3/4 data, and also compared the predictive UQ results obtained from these two frameworks in light of the AGR-1 data. Next, we investigated the impact of considering LLS effects in the Ag release simulations. We developed an expanded database of LLS simulated effective diffusivities for Ag, covering a wide range of microstructures and temperatures. Using this database, we developed a framework for incorporating LLS effects into the engineering-scale Ag release UQ. We developed both parametric and non-parametric approaches for bridging the length scales. We then investigated the inverse UQ results in light of the AGR-2/3/4 data and the predictive UQ results in light of the AGR-1 data, and compared the LLS-informed approach and the Arrhenius equation, which does not include microstructure information. Finally, we discussed implementing parallel active learning capabilities in the Multiphysics Object Oriented Simulation Environment (MOOSE)/BISON to reduce the computational cost (i.e., computational resources and elapsed time) of Bayesian UQ. For verification purposes, we first tested these new capabil ities on a species interaction problem. We then demonstrated them on the TRISO Ag release application, showing that parallel active learning capabilities can enhance the accuracy of UQ while also substantially reducing the computational cost in comparison to the reference methods developed in FY-23.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗