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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Discovering New Physics with Voronoi Tessellations

High energy experimental data can be viewed as a sampling of the relevant phase space. In this study, we point out that one can apply Voronoi tessellations in order to understand the underlying probability distributions in this phase space. Interesting features in the data can then be discovered by studying the properties of the ensemble of Voronoi cells. For illustration, we demonstrate the detection of kinematic "edges" in two dimensions, which may signal physics beyond the standard model. We motivate the algorithm with some analytical results derived for perfect lattices, and show that the method is further improved with the addition of a few Voronoi relaxation steps via Lloyd's method

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Computation of Air Discharge into a Water Pool by Using Volume-of-Fluid Method

Suppression tanks, in-containment refueling water storage tanks (IRWSTs) and filtered containment venting systems (FCVSs) of nuclear power plants use water pools to accommodate high-pressure and high-temperature discharge of non-condensable gases and/or steam. Dynamic behavior of gas bubbles inside a water pool determines pressure and temperature loading to the system and thus we need validated method for applications. The underlying physics relevant to these problems is still a difficult issue due to the complicated nature of gas- liquid interfacial transfers of mass, momentum, and energy in a two-phase flow. Therefore, notwithstanding many studies performed over the past two or three decades, two-fluid theory is still a formidable task and direct numerical simulation (DNS) needs huge computing cost. Pellegrini et al. analyzed steam condensation and chugging in the water pool of the PPOOLEX STB-24 test by using STAR-CCM+ code implemented with two-phase interface model based on the Rayleigh-Taylor instability theory (RTI) which triggers steam depressurization. For the solution of the fine interface, they used Eulerian-Eulerian model for the fluid domain since the volume-of-fluid (VOF) model requires larger mesh points. The RTI resulted in complete steam condensation consistent with the experiment. The fluid tank was open to the atmosphere. They reported the volume fraction distributions in the pool, not the pool temperature or pressure history. For non-condensing gas discharges, however, the VOF is still a good alternative to the Eulerian two-fluid or the DNS approaches. The spatial distribution of each phase is defined in terms of volume fractions and the cell physical properties are obtained from linear combinations of those of constituent phases weighted by each volume fraction. Therefore, conditions where thermal and phase change effects become important are less likely to be simulated realistically. The VOF model is suited for the simulation of flows where each phase constitutes a large structure with a relatively small total contact area between phases. Present work is also interested in this VOF method for application to air discharge into a water pool which occurs in the early operating stages of the said facilities. Our purpose is to validate the VOF method against an existing air discharge experiment of PPOOLEX by using a commercial CFD code, STAR-CCM+ version 10.04, in terms of macroscopic flow properties. Effect of turbulence is also discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Cross-beam energy transfer saturation by ion trapping-induced detuning

The performance of direct-drive inertial confinement fusion implosions relies critically on the coupling of laser energy to the target plasma. Cross beam energy transfer (CBET), the resonant exchange of energy between intersecting laser beams mediated by ponderomotively driven ion-acoustic waves (IAW), inhibits this coupling by scattering light into unwanted directions. Furthermore, the variety of beam intersection angles and varying plasma conditions in an implosion results in IAWs with a range of phase velocities. Here we show that CBET saturates through a resonance detuning that depends on the IAW phase velocity and that results from trapping-induced modifications to the ion distribution functions. For smaller phase velocities, the modifications to the distribution functions can rapidly thermalize in the presence of mid-Z ions, leading to a blueshift in the resonant frequency. For larger phase velocities, the modifications can persist, leading to a redshift in the resonant frequency. Ultimately, these results may reveal pathways towards CBET mitigation and inform reduced models for radiation hydrodynamics codes to improve their predictive capability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Jamming and tiling in fragmentation of rectangles

We investigate a stochastic process where a rectangle breaks into smaller rectangles through a series of horizontal and vertical fragmentation events. We focus on the case where both the vertical size and the horizontal size of a rectangle are discrete variables. Because of this constraint, the system reaches a jammed state where all rectangles are sticks, that is, rectangles with minimal width. Sticks are frozen as they cannot break any further. The average number of sticks in the jammed state, S , grows as S ≃ A /√2π ln A with rectangle area A in the large-area limit, and remarkably, this behavior is independent of the aspect ratio. The distribution of stick length has a power-law tail, and further, its moments are characterized by a nonlinear spectrum of scaling exponents. Here, we also study an asymmetric breakage process where vertical and horizontal fragmentation events are realized with different probabilities. In this case, there is a phase transition between a weakly asymmetric phase where the length distribution is independent of system size and a strongly asymmetric phase where this distribution depends on system size.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Microstructural development of a C/C-ZrC-Cu composite prepared by reactive melt infiltration with Zr/Cu powder mixture

Highlights: • The composite was prepared by reactive melt infiltration with Zr/Cu powder mixture. • Some ZrC particles coalesced into a continuous layer around the pyrolytic carbon. • Nano-sized inclusions of Cu–ZrC were formed inside some ZrC particles. • Cu–rich phase gathered at the interface between the ZrC layer and pyrolytic carbon. - Abstract: Zirconium carbide (ZrC) was introduced into porous carbon/carbon(C/C) preforms by reactive melt infiltration (RMI) using Zr/Cu powder mixture as the infiltrator. Characterization results revealed that ZrC particles were present in the infiltration matrix in two forms, some of which coalesced into a continuous layer around the pyrolytic carbon (PyC) while the others were dispersed within Cu phase which was distributed throughout the matrix. Nano-sized inclusions of Cu-ZrC were detected inside some ZrC particles. Furthermore, Cu-rich phase was observed at the interface between the continuous ZrC layer and PyC. The formation of Cu-ZrC mixture and Cu-rich phase was attributed to the trapping mechanism that some Zr-Cu-based liquid remained during the coalescence of ZrC particles or the formation of the continuous ZrC layer.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Assessing the Sensitivity of Pourbaix Diagrams to Computational Protocols: Electrochemical Stability of Ni Oxides as a Case Study

Pourbaix diagrams stand as a useful tool in assessing and visualizing materials’ electrochemical stability and are widely used for electrocatalyst design. However, their reliability hinges on the accuracy of the chemical potentials of involved phases, which may bear uncertainties and can be significantly impacted by decision-making steps in the computational protocol. Here, this study introduces a robust sensitivity analysis framework, exemplified through a detailed examination of the computational Pourbaix diagram of Ni, the oxides of which are used as high-activity and cost-friendly catalysts for many electrochemical reactions. Quantities of interest derived from the Pourbaix diagram include the appearance and stability domain of the catalytically active Ni oxide phases along with the onset electrochemical potentials of phase transitions. These metrics can guide the design of operational conditions for Ni oxide electrocatalysts. We find that the employed DFT exchange-correlation functional has the most significant influence on the computed Pourbaix diagram. Uncertainties on crystal structures, along with their related ab initio energetics, are also found to affect the size of the phase stability domain. Higher-order coupling among input parameters is found to play a crucial role in influencing the appearance and distribution of Ni phases in the diagram. Our findings suggest a need to consider variations and uncertainties associated with the computational procedures on predicted Pourbaix diagrams for materials design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

Characteristics of Precipitation, Cloud, and Latent Heating Associated with the Madden-Julian Oscillation

This study investigates the evolution of cloud and rainfall structures associated with Madden Julian oscillation (MJO) using Tropical Rainfall Measuring Mission (TRMM) data. Two complementary indices are used to define MJO phases. Joint probability distribution functions (PDFs) of cloud-top temperature and radar echo-top height are constructed for each of the eight MJO phases. The genesis stage of MJO convection over the western Pacific (phases 1 and 2) features a bottom-heavy PDF, characterized by abundant warm rain, low clouds, suppressed deep convection, and higher sea surface temperature (SST). As MJO convection develops (phases 3 and 4), a transition from the bottom-heavy to top-heavy PDF occurs. The latter is associated with the development of mixed-phase rain and middle-to-high clouds, coupled with rapid SST cooling. At the MJO convection peak (phase 5), a top-heavy PDF contributed by deep convection with mixed-phase and ice-phase rain and high echo-top heights (greater than 5 km) dominates. The decaying stage (phases 6 and 7) is characterized by suppressed SST, reduced total rain, increased contribution from stratiform rain, and increased nonraining high clouds. Phase 7, in particular, signals the beginning of a return to higher SST and increased warm rain. Phase 8 completes the MJO cycle, returning to a bottom-heavy PDF and SST conditions similar to phase 1. The structural changes in rain and clouds at different phases of MJO are consistent with corresponding changes in derived latent heating profiles, suggesting the importance of a diverse mix of warm, mixed-phase, and ice-phase rain associated with low-level, congestus, and high clouds in constituting the life cycle and the time scales of MJO.

Lau, K-M.↗
NASA NTRS2003

Synchrotron Characterization of Hydrogen and Ferric Iron in Martian Meteorites

The hydrogen budget of the Martian interior is distributed among several phases: melts, hydrous minerals, and nominally anhydrous minerals like olivine, pyroxene, and garnet. All these phases are vulnerable to loss of hydrogen during shock, excavation and transport via the mechanism of dehydrogenation, in which the charge on the H protons is left behind as polarons on Fe atoms. Thus, both H and F(3x) must be analyzed in order to reconstruct hydrogen and oxygen fugacities on Mars. To date, SIMS data have elucidated D/H and H contents of hydrous phases in SNC meteorites, but anhydrous martian minerals have not been systematically examined for trace hydrogen. Ferric iron has been quantified using XANES in many marital phases, but integrated studies of both Fe(3x) and H on the same spots are really needed to address the H budget. Here, we measure and profile H and Fe(3x) abundances in and across individual grains of glass and silicates in Martian meteorites. We use the new technology of synchrotron microFI'lR spectroscopy to measure the hydrogen contents of hydrous and nominally anhydrous minerals in martian meteorites on 30-100 microns thick, doubly polished thin sections on spots down to 3 x 3 microns. Synchrotron microXANES was used to analyze Fe(3x) on the same scale, and complementary SIMS D/H data will be collected where possible, though at a slightly larger scale. Development of this combination of techniques is critical because future sample return missions will generate only microscopic samples for study. Results have been used to quantitatively assess the distribution of hydrogen and ferric iron among phases in the martian interior, which will better constrain the geodynamic processes of the interior, as well as the overall hydrogen and water budgets on Mars.

Dyar, Melinda D.↗
DOE OSTI2011

Beyond quantum microcanonical statistics

Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e., the wavefunction, of an isolated system is determined to calculate molecular properties and their time evolution according to the unitary Schroedinger equation. On the other hand a mixed state, i.e., a statistical density matrix, is the standard formalism to account for thermal equilibrium, as postulated in the microcanonical quantum statistics. In the present paper an alternative treatment relying on a statistical analysis of the possible wavefunctions of an isolated system is presented. In analogy with the classical ergodic theory, the time evolution of the wavefunction determines the probability distribution in the phase space pertaining to an isolated system. However, this alone cannot account for a well defined thermodynamical description of the system in the macroscopic limit, unless a suitable probability distribution for the quantum constants of motion is introduced. We present a workable formalism assuring the emergence of typical values of thermodynamic functions, such as the internal energy and the entropy, in the large size limit of the system. This allows the identification of macroscopic properties independently of the specific realization of the quantum state. A description of material systems in agreement with equilibrium thermodynamics is then derived without constraints on the physical constituents and interactions of the system. Furthermore, the canonical statistics is recovered in all generality for the reduced density matrix of a subsystem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

HOTCFGM-2D: A Coupled Higher-Order Theory for Cylindrical Structural Components with Bi-Directionally Components with Bi-Directionally Graded Microstructures

The objective of this two-year project was to develop and deliver to the NASA-Glenn Research Center a two-dimensional higher-order theory, and related computer codes, for the analysis and design of cylindrical functionally graded materials/structural components for use in advanced aircraft engines (e.g., combustor linings, rotor disks, heat shields, brisk blades). To satisfy this objective, two-dimensional version of the higher-order theory, HOTCFGM-2D, and four computer codes based on this theory, for the analysis and design of structural components functionally graded in the radial and circumferential directions were developed in the cylindrical coordinate system r-Theta-z. This version of the higher-order theory is a significant generalization of the one-dimensional theory, HOTCFGM-1D, developed during the FY97 for the analysis and design of cylindrical structural components with radially graded microstructures. The generalized theory is applicable to thin multi-phased composite shells/cylinders subjected to steady-state thermomechanical, transient thermal and inertial loading applied uniformly along the axial direction such that the overall deformation is characterized by a constant average axial strain. The reinforcement phases are uniformly distributed in the axial direction, and arbitrarily distributed in the radial and circumferential direction, thereby allowing functional grading of the internal reinforcement in the r-Theta plane. The four computer codes fgmc3dq.cylindrical.f, fgmp3dq.cylindrical.f, fgmgvips3dq.cylindrical.f, and fgmc3dq.cylindrical.transient.f are research-oriented codes for investigating the effect of functionally graded architectures, as well as the properties of the multi-phase reinforcement, in thin shells subjected to thermomechanical and inertial loading, on the internal temperature, stress and (inelastic) strain fields. The reinforcement distribution in the radial and circumferential directions is specified by the user. The thermal and inelastic properties of the individual phases can vary with temperature. The inelastic phases are presently modeled by the power-law creep model generalized to multi-directional loading (within fgmc3dq.cylindrical.f and fgmc3dq.cylindrical.transient.f for steady-state and transient thermal loading, respectively), and incremental plasticity and GVIPS unified viscoplasticity theories (within the steady-state loading versions fgmp3dq.cylindrical.f and fgmgvips3dq.cylindrical.f).

Pindera, Marek-Jerzy↗
DOE OSTI2018

Characteristics of Calcium-Aluminate Slags and Pig Iron Produced from Smelting-Reduction of Low-Grade Bauxites

Low-grade bauxite ores are not favorable in the conventional Bayer process for alumina production, as they are producing more bauxite residue (red mud) and accompanying lower alumina yield than high-grade ores. In the current study, the thermodynamics and characterization of calcium-aluminate slags and pig iron produced from smelting reduction of high iron- and silica-containing bauxites are studied. Coke and limestone are used to reduce the iron oxide and adjust the basicity of slag during smelting. There is evidence that complete iron separation from bauxite is feasible through smelting-reduction process, and up to 99.9 pct of iron can be eliminated. Moreover, it is shown that the partial separation of silicon, titanium, and other elements from the Al{sub 2}O{sub 3}-containing slag occurs. The phase compositions and the distribution of elements between the metal and slag phases provide information about the high-temperature behavior of the bauxite components during smelting reduction. Employing electron microscopy analysis, it is indicated that the morphologies of CaO·Al{sub 2}O{sub 3}, 12CaO·7Al{sub 2}O{sub 3}, 2CaO·Al{sub 2}O{sub 3}·SiO{sub 2}, and CaO·Al{sub 2}O{sub 3}·SiO{sub 2} phases in the slag, as well as the complex oxides of Ca-Al-Si-Ti in the slag behave differently as the mass ratio of Al{sub 2}O{sub 3}/(Fe{sub 2}O{sub 3 }+ SiO{sub 2}) in the bauxite changes. It is also shown that the phases of slag produced from smelting-reduction below 5 K s{sup −1} of cooling rate are proper for further leaching process.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structure-electrochemical evolution of a Mn-rich P2 Na 2/3 Fe 0.2 Mn 0.8 O 2 Na-ion battery cathode

The structural evolution of electrode materials directly influences the performance of sodium-ion batteries. In this work, in situ synchrotron X-ray diffraction is used to investigate the evolution of the crystal structure of a Mn-rich P2-phase Na 2/3 Fe 0.2 Mn 0.8 O 2 cathode. A single-phase reaction takes place for the majority of the discharge–charge cycle at ~C/10, with only a short, subtle hexagonal P2 to hexagonal P2 two-phase region early in the first charge. Thus, a higher fraction of Mn compared to previous studies is demonstrated to stabilize the P2 structure at high and low potentials, with neither “Z”/OP4 phases in the charged state nor significant quantities of the P'2 phase in the discharged state between 1.5 and 4.2 V. Notably, sodium ions inserted during discharge are located on both available crystallographic sites, albeit with a preference for the site sharing edges with the MO 6 octahedral unit. The composition Na ~0.70 Fe 0.2 Mn 0.8 O 2 prompts a reversible single-phase sodium redistribution between the two sites. Sodium ions vacate the site sharing faces (Naf), favoring the site sharing edges (Nae) to give a Nae/Naf site occupation of 4:1 in the discharged state. This site preference could be an intermediate state prior to the formation of the P'2 phase. Furthermore, this work shows how the Mn-rich Na 2/3 Fe 0.2 Mn 0.8 O 2 composition and its sodium-ion distribution can minimize phase transitions during battery function, especially in the discharged state.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Drop-turbulence interactions in a diffusion flame

A monodisperse stream of methanol drops injected along the axis of a turbulent, methane-fueled diffusion flame burning in still air is studied experimentally and theoretically, in order to determine mean and fluctuating phase velocities, mean drop number flux, drop size distributions, and mean gas phase temperature. Measured values were compared with the predictions of two separated flow analyses, namely deterministic separated flow and stochastic separated flow. The stochastic analysis yielded the best agreement with measurements, due to its providing for the turbulent dispersion of drops.

Shuen, J.-S.↗
NASA NTRS2004

Gas-Liquid Flows and Phase Separation

Common issues for space system designers include:Ability to Verify Performance in Normal Gravity prior to Deployment; System Stability; Phase Accumulation & Shedding; Phase Separation; Flow Distribution through Tees & Manifolds Boiling Crisis; Heat Transfer Coefficient; and Pressure Drop.The report concludes:Guidance similar to "A design that operates in a single phase is less complex than a design that has two-phase flow" is not always true considering the amount of effort spent on pressurizing, subcooling and phase separators to ensure single phase operation. While there is still much to learn about two-phase flow in reduced gravity, we have a good start. Focus now needs to be directed more towards system level problems .

McQuillen, John↗
NASA NTRS2008

An East to West Mineralogical Trend in Mars Exploration Rover Spirit Moessbauer Spectra of Home Plate

Home Plate is a light-toned plateau approx.90 m in diameter within the Inner Basin of the Columbia Hills in Gusev crater on Mars. It is the most extensive exposure of layered bedrock encountered by Spirit to date, and it is composed of clastic rocks of moderately altered alkali basalt composition, enriched in some highly volatile elements. Textural observations suggest an explosive origin and geochemical observations favor volcanism, probably a hydrovolcanic explosion [1]. Since it first arrived at Home Plate on sol 744, Spirit has circumnavigated the plateau (Fig. 1) and is now, since sol 1410, resting at its Winter Haven 3 location at the north end of Home Plate. Results: The MER Moessbauer spectrometers determine Fe oxidation states, identify Fe-bearing mineral phases and quantify the distribution of Fe among oxidation states and mineral phases [2]. Moessbauer spectra of Home Plate bedrock were obtained in five different locations from nine different targets (Fig. 1): Barnhill Ace, Posey Manager, and James Cool Papa Bell Stars at the northwest side of Home Plate; Pesapallo, June Emerson, and Elizabeth Emery on the east side; Texas Chili on the south side; Pecan Pie on the west side; and Chanute on the north side.

Schroder, C.↗
DOE OSTI2016

Suppression of phase mixing in drift-kinetic plasma turbulence

Transfer of free energy from large to small velocity-space scales by phase mixing leads to Landau damping in a linear plasma. In a turbulent drift-kinetic plasma, this transfer is statistically nearly canceled by an inverse transfer from small to large velocity-space scales due to “anti-phase-mixing” modes excited by a stochastic form of plasma echo. Fluid moments (density, velocity, and temperature) are thus approximately energetically isolated from the higher moments of the distribution function, so phase mixing is ineffective as a dissipation mechanism when the plasma collisionality is small.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2012

Application of the CALIOP Layer Product to Evaluate the Vertical Distribution of Aerosols Estimated by Global Models: AeroCom Phase I Results

The CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) layer product is used for a multimodel evaluation of the vertical distribution of aerosols. Annual and seasonal aerosol extinction profiles are analyzed over 13 sub-continental regions representative of industrial, dust, and biomass burning pollution, from CALIOP 2007-2009 observations and from AeroCom (Aerosol Comparisons between Observations and Models) 2000 simulations. An extinction mean height diagnostic (Z-alpha) is defined to quantitatively assess the models' performance. It is calculated over the 0-6 km and 0-10 km altitude ranges by weighting the altitude of each 100 m altitude layer by its aerosol extinction coefficient. The mean extinction profiles derived from CALIOP layer products provide consistent regional and seasonal specificities and a low inter-annual variability. While the outputs from most models are significantly correlated with the observed Z-alpha climatologies, some do better than others, and 2 of the 12 models perform particularly well in all seasons. Over industrial and maritime regions, most models show higher Z-alpha than observed by CALIOP, whereas over the African and Chinese dust source regions, Z-alpha is underestimated during Northern Hemisphere Spring and Summer. The positive model bias in Z-alpha is mainly due to an overestimate of the extinction above 6 km. Potential CALIOP and model limitations, and methodological factors that might contribute to the differences are discussed.

Aerosols and particles↗
DOE OSTI2020

Koopman–von Neumann approach to quantum simulation of nonlinear classical dynamics

Quantum computers can be used to simulate nonlinear non-Hamiltonian classical dynamics on phase space by using the generalized Koopman–von Neumann formulation of classical mechanics. The Koopman–von Neumann formulation implies that the conservation of the probability distribution function on phase space, as expressed by the Liouville equation, can be recast as an equivalent Schrödinger equation on Hilbert space with a Hermitian Hamiltonian operator and a unitary propagator. This Schrödinger equation is linear in the momenta because it derives from a constrained Hamiltonian system with twice the classical phase-space dimension. A quantum computer with finite resources can be used to simulate a finite-dimensional approximation of this unitary evolution operator. Quantum simulation of classical dynamics is exponentially more efficient than a deterministic Eulerian discretization of the Liouville equation if the Koopman–von Neumann Hamiltonian is sparse. Utilizing quantum walk techniques for state preparation and amplitude estimation for the calculation of observables leads to a quadratic improvement over classical probabilistic Monte Carlo algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗