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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A crystal plasticity model with an atomistically informed description of grain boundary sliding for improved predictions of deformation fields

Crystal plasticity (CP) is a powerful meso-scale technique for deformation modeling in polycrystalline materials. Crystal plasticity models typically do not include an explicit description of grain boundary (GB) sliding, which could lead to inaccurate predictions of strain distributions, especially in the vicinity of GBs. In the present study, a CP model is developed that includes GB sliding as an additional deformation mechanism and models the interaction between slip and GB sliding. Atomistic simulations are used to formulate the constitutive model for GB sliding and its interaction with incident slip. The deformation fields and structure of the GBs are obtained directly from experimental characterization and are faithfully reproduced as bicrystal systems for molecular dynamics simulations. The GBs are modeled as random-type (non-coincidence, asymmetrical) boundaries as observed from experimental data. The underlying atomistic-scale mechanism for pure sliding of random GBs was found to be analogous to fluid-flow. The interaction between incident slip and a sliding GB caused local increases in stress concentration, which further led to a momentary increase in the local sliding rate. The displacement profiles at the sliding GBs computed from the CP model with sliding accommodation are 38% more accurate than the baseline CP model as quantified by the mean squared error between the simulations and experiment. Here these results help improve the sophistication and accuracy of deformation modeling by including physics-based descriptions for GB sliding and its interaction with slip, eventually leading to more reliable predictions of micromechanical quantities.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The D-material universe

In a previous publication by some of the authors (N.E.M., M.S. and M.F.Y.), we have argued that the ''D-material universe'', that is a model of a brane world propagating in a higher-dimensional bulk populated by collections of D-particle stringy defects, provides a model for the growth of large-scale structure in the universe via the vector field in its spectrum. The latter corresponds to D-particle recoil velocity excitations as a result of the interactions of the defects with stringy matter and radiation on the brane world. In this article, we first elaborate further on the results of the previous study on the galactic growth era and analyse the circumstances under which the D-particle recoil velocity fluid may ''mimic'' dark matter in galaxies. A lensing phenomenology is also presented for some samples of galaxies, which previously were known to provide tension for modified gravity (TeVeS) models. The current model is found in agreement with these lensing data. Then we discuss a cosmic evolution for the D-material universe by analysing the conditions under which the late eras of this universe associated with large-scale structure are connected to early epochs, where inflation takes place. It is shown that inflation is induced by dense populations of D-particles in the early universe, with the rôle of the inflaton field played by the condensate of the D-particle recoil-velocity fields under their interaction with relativistic stringy matter, only for sufficiently large brane tensions and low string mass scales compared to the Hubble scale. On the other hand, for large string scales, where the recoil-velocity condensate fields are weak, inflation cannot be driven by the D-particle defects alone. In such cases inflation may be driven by dilaton (or other moduli) fields in the underlying string theory.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

SSME LOX post flow analyses/fluid structure interaction

Test firings of the Space Shuttle Main Engine (SSME) over the course of its development have resulted in several catastrophic failures. Some of these failures were due to breakage of the LOX posts that feed liquid oxygen into the main injector head of the engine. The objective was to perform a computational fluid flow analysis of a simplified SSME LOX post array using an existing viscous Navier-Stokes flow solver. A two-dimensional analysis was to be made. In addition, a finite element theory for treating the fluid/structure interaction between the posts and the hot gas environment was to be developed. The methodology used in computing the flow field through the LOX post array is described. Results are presented and discussed.

Source record↗
DOE OSTI2015

Magnetohydrodynamic structure of a plasmoid in fast reconnection in low-beta plasmas: Shock-shock interactions

The shock structure of a plasmoid in magnetic reconnection in low-beta plasmas is investigated by two-dimensional magnetohydrodynamic simulations. Using a high-accuracy code with unprecedented resolution, shocks, discontinuities, and their intersections are resolved and clarified. Contact discontinuities emanate from triple-shock intersection points, separating fluids of different origins. Shock-diamonds inside the plasmoid appear to decelerate a supersonic flow. New shock-diamonds and a slow expansion fan are found inside the Petschek outflow. A sufficient condition for the new shock-diamonds and the relevance to astrophysical jets are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Thin film lubrication of hexadecane confined by iron and iron oxide surfaces: A crucial role of surface structure

A comparative analysis of thin film lubrication of hexadecane between different iron and its oxide surfaces has been carried out using classical molecular dynamic simulation. An ab initio force-field, COMPASS, was applied for n-hexadecane using explicit atom model. An effective potential derived from density functional theory calculation was utilized for the interfacial interaction between hexadecane and the tribo-surfaces. A quantitative surface parameterization was introduced to investigate the influence of surface properties on the structure, rheological properties, and tribological performance of the lubricant. The results show that although the wall-fluid attraction of hexadecane on pure iron surfaces is significantly stronger than its oxides, there is a considerable reduction of shear stress of confined n-hexadecane film between Fe(100) and Fe(110) surfaces compared with FeO(110), FeO(111), Fe{sub 2}O{sub 3}(001), and Fe{sub 2}O{sub 3}(012). It was found that, in thin film lubrication of hexadecane between smooth iron and iron oxide surfaces, the surface corrugation plays a role more important than the wall-fluid adhesion strength.

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

A code-to-code benchmark for magneto-convection in a horizontal duct

Liquid metals and magnetic fields are used in many technical applications such as metallurgy, crystal growth and nuclear fusion reactors. When an electrically conducting fluid moves in a magnetic environment, electric currents and electromagnetic forces are generated that affect velocity and pressure losses in the flow. These magnetohydrodynamic (MHD) interactions have to be investigated to optimize the engineering processes. The characteristics of MHD flows depend on the geometrical configuration, the strength of the applied magnetic field, the electrical properties of fluid and structural materials and the thermal conditions. In the so-called blankets for fusion reactors, where liquid metals are used to breed the plasma fuel component tritium and to extract the generated heat, magneto-convective flows play a crucial role in determining heat and mass transfer. Therefore, the availability of numerical codes to simulate this type of flow is mandatory and their validation is a necessary step to guarantee the reliability of the results. For that reason, a benchmark problem has been defined to simulate liquid metal flows in a horizontal rectangular duct heated from below and exposed to a non-uniform magnetic field. Results obtained by five research groups using different codes are compared.

benchmark↗
DOE OSTI2017

Organismal and spatial partitioning of energy and macronutrient transformations within a hypersaline mat

Phototrophic mat communities are model ecosystems for studying energy cycling and elemental transformations because complete biogeochemical cycles occur over millimeter-to-centimeter scales. Characterization of energy and nutrient capture within hypersaline phototrophic mats has focused on specific processes and organisms, however little is known about community-wide distribution of and linkages between these processes. To investigate energy and macronutrient capture and flow through a structured community, the spatial and organismal distribution of metabolic functions within a compact hypersaline mat community from Hot Lake have been broadly elucidated through species-resolved metagenomics and geochemical, microbial diversity, and metabolic gradient measurements. Draft reconstructed genomes of abundant organisms revealed three dominant cyanobacterial populations differentially distributed across the top layers of the mat suggesting niche separation along light and oxygen gradients. Many organisms contained diverse functional profiles, allowing for metabolic response to changing conditions within the mat. Organisms with partial nitrogen and sulfur metabolisms were widespread indicating dependence upon metabolite exchange. In addition, changes in community spatial structure were observed over the diel. These results indicate that organisms within the mat community have adapted to the temporally dynamic environmental gradients in this hypersaline mat through metabolic flexibility and fluid syntrophic interactions, including shifts in spatial arrangements.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

First Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of the Bulk, Surface and Mineral/Aqueous Fluid Interface

Reactions in the mineral surface/reservoir fluid interface control many geochemical processes such as the dissolution and growth of minerals (Yanina and Rosso 2008), heterogeneous oxidation/reduction (Hochella 1990, Brown 2001, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008), and inorganic respiration (Newman 2010). Key minerals involved in these processes are the transition metal oxides and oxyhydroxides (e.g., hematite, Fe2O3, and goethite, FeOOH)(Brown, Henrich et al. 1999, Brown 2001, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008). To interpret and predict these processes, it is necessary to have a high level of understanding of the interactions between the formations containing these minerals and their reservoir fluids. However, these are complicated chemical events occurring under a wide range of T, P, and X conditions and the interpretation is complicated by the highly heterogeneous nature of natural environments (Hochella 1990, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008) and the electronic and structural complexity of the oxide materials involved(Cox 1992, Kotliar and Vollhardt 2004, Navrotsky, Mazeina et al. 2008). In addition, also because of the complexity of the minerals involved and the heterogeneous nature of natural systems, the direct observation of these reactions at the atomic level is experimentally extremely difficult. Theoretical simulations will provide important support for analysis of the geochemistry of the mineral surface/fluid region as well as provide essential tools to extrapolate laboratory measurements to the field environment.

Environmental Molecular Sciences Laboratory↗
NASA NTRS1991

Buffet induced structural/flight-control system interaction of the X-29A aircraft

High angle-of-attack flight regime research is currently being conducted for modern fighter aircraft at the NASA Ames Research Center's Dryden Flight Research Facility. This flight regime provides enhanced maneuverability to fighter pilots in combat situations. Flight research data are being acquired to compare and validate advanced computational fluid dynamic solutions and wind-tunnel models. High angle-of-attack flight creates unique aerodynamic phenomena including wing rock and buffet on the airframe. These phenomena increase the level of excitation of the structural modes, especially on the vertical and horizontal stabilizers. With high gain digital flight-control systems, this structural response may result in an aeroservoelastic interaction. A structural interaction on the X-29A aircraft was observed during high angle-of-attack flight testing. The roll and yaw rate gyros sensed the aircraft's structural modes at 11, 13, and 16 Hz. The rate gyro output signals were then amplified through the flight-control laws and sent as commands to the flaperons and rudder. The flight data indicated that as the angle of attack increased, the amplitude of the buffet on the vertical stabilizer increased, which resulted in more excitation to the structural modes. The flight-control system sensors and command signals showed this increase in modal power at the structural frequencies up to a 30 degree angle-of-attack. Beyond a 30 degree angle-of-attack, the vertical stabilizer response, the feedback sensor amplitude, and control surface command signal amplitude remained relatively constant. Data are presented that show the increased modal power in the aircraft structural accelerometers, the feedback sensors, and the command signals as a function of angle of attack. This structural interaction is traced from the aerodynamic buffet to the flight-control surfaces.

Voracek, David F.↗
DOE OSTI2011

The recovery of glow-plasma structure in atmospheric radio frequency microplasmas at very small gaps

In atmospheric radio frequency discharges at 13.56 MHz, with the electrode gap reduced, the sheath region eventually occupies a main portion of the electrode spacing and the bulk plasma region is significantly compressed. The computational results in this letter based on a one-dimensional fluid model show that by increasing the excitation frequency over 13.56 MHz, the traditional glow-plasma structure could gradually recover even at very small sizes with a well defined quasineutral plasma region, and the electron density is improved but the electric fields in sheath region are reduced. This study indicates that the excitation frequency can be used to modulate the discharge structure and then tailor the plasma-surface interaction in atmospheric microplasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere

We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The point dipoles are constrained to remain tangent to the sphere and their interactions are derived from the basic laws of electrostatics in this geometry. The dipole-dipole potential has two singularities which correspond to the following boundary conditions: when a dipole leaves the northern hemisphere at some point of the equator, it reappears at the antipodal point bearing the same dipole moment. We derive all the formal expressions needed to obtain the thermodynamic and structural properties of a polar liquid at thermal equilibrium in actual numerical simulation. We notably establish the expression of the static dielectric constant of the fluid as well as the behavior of the pair correlation at large distances. We report and discuss the results of extensive numerical Monte Carlo simulations for two reference states of a fluid of dipolar hard spheres and compare these results with previous methods with a special emphasis on finite size effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Study of Buoyancy Effects in Diffusion Flames Using Rainbow Schlieren Deflectometry

Diffusion flames are extensively encountered in many domestic and industrial processes. Even after many decades of research, a complete understanding of the diffusion flame structure is not available. The structure and properties of the flames are governed by the mixing (laminar or turbulent), chemical kinetics, radiation and soot processes. Another important phenomenon that affects flame structure in normal gravity is buoyancy. The presence of buoyancy has long hindered the rational understanding of many combustion processes. In gas jet diffusion flames, buoyancy affects the structure of the shear layer, the development of fluid instabilities, and formation of the coherent structures in the near nozzle region of the gas jets. The buoyancy driven instabilities generate vorticial structures outside the flame resulting in flame flicker. The vortices also strongly interact with the small-scale structures in the jet shear layer. This affects the transitional and turbulence characteristics of the flame. For a fundamental understanding of diffusion flames it is essential to isolate the effects of buoyancy. This is the primary goal of the experiments conducted in microgravity. Previous investigations, have shown dramatic differences between the jet flames in microgravity and normal gravity. It has been observed that flames in microgravity are taller and more sooty than in normal gravity. The fuels used in these experiments were primarily hydrocarbons. In the absence of buoyancy the soot resides near the flame region, which adversely affects the entrainment of reactants. It is very important to eliminate the interference of soot on flame characteristics in microgravity. The present work, therefore, focuses on the changes in the flame structure due to buoyancy without the added complexities of heterogeneous reactions. Clean burning hydrogen is used as the fuel to avoid soot formation and minimize radiative losses. Because of the low luminosity of hydrogen flames, we use rainbow schlieren deflectometry for visualization. The visualized images are digitized for quantification.The work reported here is divided into three sections; rainbow schlieren deflectometry (RSD), microgravity experiments and sub-atmospheric pressure experiments. The first section demonstrates the application of RSD for quantitative measurements in non-reacting and reacting flow systems. A computational effort to complement the experimental work is also included. In the second section, the experiments conducted at the 2.2s NASA Lewis Drop tower facility are described. The experiments were conducted to study the behavior of laminar, transitional and turbulent hydrogen flames in microgravity. The ability of RSD technique to provide quantitative data is highlighted. The final section deals with the sub-atmospheric pressure tests, which demonstrate that buoyancy in hydrogen diffusion flames can be scaled with pressure at normal gravity.

Agrawal, Ajay K.↗
NASA NTRS1998

Catastrophic Collapse of Particulate Clouds: Implications From Aggregation Experiments in the USML-1 and USML-2 Glovebox

Experiments with electrostatic aggregation of well-dispersed (nominally, mono-dispersed), freely suspended particles in the United States Microgravity Laboratory (USML) Glovebox have determined that filamentary aggregates are a universal product of grain interactions in relatively dense particulate clouds. Aggregate growth from the experimental particle clouds primarily involves dipole-dipole interactions for nonconducting materials; dipole interactions account for both attraction between grains as well as the cohesive force that maintains the integrity of the filamentary structures. When a cloud undergoes a turbulent-to-quiescent transition after damping of fluid and ballistic grain motions, aggregation occurs almost instantaneously and the cloud is transformed into a population of "heavier" clusters of material with organized electrical structures. This abrupt transformation could initiate catastrophic gravitational collapse of certain regions of particulate clouds, thus controlling the longevity and fate of cloud systems as diverse as protoplanetary dust disks and volcanic eruption plumes.

Marshall, John↗
NASA NTRS2003

A Role of the Reaction Kernel in Propagation and Stabilization of Edge Diffusion Flames of C1-C3 Hydrocarbons

Diffusion flame stabilization is of essential importance in both Earth-bound combustion systems and spacecraft fire safety. Local extinction, re-ignition, and propagation processes may occur as a result of interactions between the flame zone and vortices or fire-extinguishing agents. By using a computational fluid dynamics code with a detailed chemistry model for methane combustion, the authors have revealed the chemical kinetic structure of the stabilizing region of both jet and flat-plate diffusion flames, predicted the flame stability limit, and proposed diffusion flame attachment and detachment mechanisms in normal and microgravity. Because of the unique geometry of the edge of diffusion flames, radical back-diffusion against the oxygen-rich entrainment dramatically enhanced chain reactions, thus forming a peak reactivity spot, i.e., reaction kernel, responsible for flame holding. The new results have been obtained for the edge diffusion flame propagation and attached flame structure using various C1-C3 hydrocarbons.

Takahashi, Fumiaki↗
DOE OSTI2011

First-principles study of noble gas impurities and defects in UO{sub 2}

We performed a series of density functional theory + U (DFT + U) calculations to explore the energetics of various defects in UO{sub 2}, i.e., noble gases (He, Ne, Ar, Kr, Xe), Schottky defects, and the interaction between these defects. We found the following: (1) collinear antiferromagnetic UO{sub 2} has an energy-lowering distortion of the oxygen sublattice from ideal fluorite positions; (2) DFT + U qualitatively affects the formation volume of Schottky defect clusters in UO{sub 2} (without U the formation volume is negative, but including U the formation volume is positive); (3) the configuration of the Schottky defect cluster is dictated by a competition between electrostatic and surface energy effects; (4) the incorporation energy of inserting noble gas atoms into an interstitial site has a strong dependence on the volume of the noble gas atom, corresponding to the strain it causes in the interstitial site, from He (0.98 eV) to Xe (9.73 eV); (5) the energetics of each of the noble gas atoms incorporated in Schottky defects show strong favorable binding, due to strain relief associated with moving the noble gas atom from the highly strained interstitial position into the vacant space of the Schottky defect; and (6) for argon, krypton, and xenon, the binding energy of a noble gas impurity with the Schottky defect is larger than the formation energy of a Schottky defect, thereby making the formation of Schottky defects thermodynamically favorable in the presence of these large impurities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

The structure, chemistry, and charge of interfaces between materials and aqueous fluids play a central role in determining properties and performance of numerous water systems. Sensors, membranes, sorbents, and heterogeneous catalysts almost uniformly rely on specific interactions between their surfaces and components dissolved or suspended in the water-and often the water molecules themselves-to detect and mitigate contaminants. Deleterious processes in these systems such as fouling, scaling (inorganic deposits), and corrosion are also governed by interfacial phenomena. Despite the importance of these interfaces, much remains to be learned about their multiscale interactions. Developing a deeper understanding of the molecular- and mesoscale phenomena at water/solid interfaces will be essential to driving innovation to address grand challenges in supplying sufficient fit-for-purpose water in the future. In this Review, we examine the current state of knowledge surrounding adsorption, reactivity, and transport in several key classes of water/solid interfaces, drawing on a synergistic combination of theory, simulation, and experiments, and finally, provide an outlook for prioritizing strategic research directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Triclinic nematic colloidal crystals from competing elastic and electrostatic interactions

The self-assembly of nanoparticles can enable the generation of composites with predesigned properties, but reproducing the structural diversity of atomic and molecular crystals remains a challenge. We combined anisotropic elastic and weakly screened electrostatic interactions to guide both orientational and triclinic positional self-ordering of inorganic nanocrystals in a nematic fluid host. The lattice periodicity of these low-symmetry colloidal crystals is more than an order of magnitude larger than the nanoparticle size. The orientations of the nanocrystals, as well as the crystallographic axes of the ensuing triclinic colloidal crystals, are coupled to the uniform alignment direction of the nematic host, which can be readily controlled on large scales. We examine colloidal pair and many-body interactions and show how triclinic crystals with orientational ordering of the semiconductor nanorods emerge from competing long-range elastic and electrostatic forces.

42 ENGINEERING↗
NASA NTRS2012

Stochastic Convection Parameterizations

computational fluid dynamics, radiation, clouds, turbulence, convection, gravity waves, surface interaction, radiation interaction, cloud and aerosol microphysics, complexity (vegetation, biogeochemistry, radiation versus turbulence/convection stochastic approach, non-linearities, Monte Carlo, high resolutions, large-Eddy Simulations, cloud structure, plumes, saturation in tropics, forecasting, parameterizations, stochastic, radiation-clod interaction, hurricane forecasts

atmospheric models↗