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DOE OSTI2019

Experimental Preservation of Muscle Tissue in Quartz Sand and Kaolinite

Siliciclastic sediments of the Ediacaran Period contain exceptionally preserved fossils of macroscopic organisms, including three-dimensional casts and molds commonly found in sandstones and siltstones and some two-dimensional compressions reported in shales. The sporadic and variable associations of these exceptionally preserved macroscopic fossils with pyrite, clay minerals, and microbial fossils and textures complicate our understanding of fossilization processes. This hinders inferences about the evolutionary histories, tissue types, original morphologies, and lifestyles of the enigmatic Ediacara biota. In this work, we investigate the delayed decay of scallop muscles buried in quartz sand or kaolinite for 45 days. This process occurs in the presence of microbial activity in mixed redox environments, but in the absence of thick, sealing microbial mats. Furthermore, microbial processes that mediate organic decay and release the highest concentrations of silica and Fe(II) into the pore fluids are associated with the most extensive tissue decay. Delayed decay and the preservation of thick muscles in sand are associated with less intense microbial iron reduction and the precipitation of iron oxides and iron sulfides that contain Fe(II) or Fe(III). In contrast, muscles buried in kaolinite are coated only by <10 μm-thick clay veneers composed of kaolinite grains and newly formed K- and Fe(II)-rich aluminosilicate phases. Muscles that undergo delayed decay in kaolinite lose more mass relative to the muscles buried in sand and undergo vertical collapse. These findings show that the composition of minerals that coat or precipitate within the tissues and the vertical dimension of the preserved features can depend on the type of sediment that buries the muscles. Similar processes in the zone of oscillating redox likely facilitated the formation of exceptionally preserved macrofossils in Ediacaran siliciclastic sediments.

58 GEOSCIENCES↗

NASA NTRS1985

Analysis of AIS Data of the Recluse Oil Field, Recluse, Wyoming

Airborne Imaging Spectrometer (AIS) data were flown over the Recluse, Wyoming oil field on September 9, 1984. Processing software was developed at Earth Satellite Corporation (EarthSat) for interactive analysis of the AIS data. EarthSat's AIS processing capabilities include destriping, solar irradiance corrections, residual calculations, geometric resampling, equal energy normalization, interactive spectral classifications and a variety of compressive algorithms to reduce the data to 8-bit format with a minimum of information loss. The in-house photolab facilities of EarthSat can routinely produce high-quality color renditions of the enhanced AIS data. A total of 80 lithologic samples were collected under the AIS flight lines. Correlation (within the atmospheric windows) between the laboratory and the AIS spectra of sample sites was generally poor. Reasonable correlation was only possible in large, freshly plowed fields. Mixed pixels and contrast between the natural and sample's surfaces were believed responsible for the poor correlation. Finally, a drift of approximately three channels was observed in the diffraction grating position within the 1.8 to 2.1 micron quadrant.

Dykstra, J. D.↗

NASA NTRS1990

Global transport calculations with an equivalent barotropic system

Transport properties of the two-dimensional equations governing equivalent barotropic motion are investigated on the sphere. This system has ingredients such as forcing, equivalent depth, and thermal dissipation explicitly represented, and takes into account compression effects associated with vertical motion along isentropic surfaces. Horizontal transport properties of this system are investigated under adiabatic and diabatic conditions for different forms of dissipation, and over a range of resolutions. It is shown that forcing represetative of time-mean and amplified conditions at 10 mb leads to the behavior typical of observations at this level. The displacement of the polar night vortex and its distortion into a comma shape are evident, as is irreversible mixing under sufficiently strong forcing amplitude. It is shown that thermal dissipation influences the behavior significantly by inhibiting the amplification of unstable eddies and thereby the horizontal stirring of air.

Salby, Murry L.↗

NASA NTRS1996

Shock Tunnel Studies of Scramjet Phenomena

Work focussed on a large number of preliminary studies of supersonic combustion in a simple combustion duct - thrust nozzle combination, investigating effects of Mach number, equivalence ratio, combustor divergence, fuel injecting angle and other parameters with an influence on the combustion process. This phase lasted for some three or four years, during which strongest emphasis was placed on responding to the request for preliminary experimental information on high enthalpy effects, to support the technology maturation activities of the NASP program. As the need for preliminary data became less urgent, it was possible to conduct more systematic studies of high enthalpy combustion phenomena, and to initiate other projects aimed at improving the facilities and instrumentation used for studying scramjet phenomena at high enthalpies. The combustion studies were particularly directed towards hypersonic combustion, and to the effects of injecting fuel along the combustion chamber wall. A substantial effort was directed towards a study of the effect of scale on the supersonic combustion process. The influence of wave phenomena (both compression waves and expansion waves) on the realization of thrust from a supersonic combustion process was also investigated. The effect of chemical kinetics was looked into, particularly as it affected the composition of the test flow provided by a ground facility. The effect of injection of the fuel through wall orifices was compared with injection from a strut spanning the stream, and the effect of heating the fuel prior to injection was investigated. Studies of fuel-air mixing by shock impingement were also done, as well as mass spectrometer surveys of a combustion wake. The use of hypersonic nozzles with an expansion tube was investigated. A new method was developed for measuring the forces acting of a model in less than one millisecond. Also included in this report are listings of published journal papers and conference presentations.

Stalker, R. J.↗

NASA NTRS2001

Computational Analyses of Propulsion Aeroacoustics for Mixed Flow Nozzle Pylon Installation at Takeoff

A CFD analyses is presented for a set of baseline and noise suppression mixed flow nozzles with and without a pylon installation. The five model configurations are as follows; a baselinecore/fan dual-stream nozzle with an external plug, a chevron mixer nozzle with a peak on the symmetry plane with external plug, both of the above nozzles with an installed bifurcatingpylon and lastly a clocked chevron mixer nozzle such that a trough is aligned with the center of the pylon. The fluid flow is simulated by solving the asymptotically steady, compressible, Reynolds-averaged Navier-Stokes equations using an implicit, up-wind, flux-difference splitting finite volume scheme and standard two equation k-epsilon turbulence model with a linear stress representation. All computations are performed using the multiblock, parallel, structuredcode PAB3D. Results indicate that the clocked chevron with pylon case achieves the most optimal levels of average and peak turbulence kinetic energy and vorticity and therefore is expected to be the quietest of the five configurations tested. Further study is required to refine expressions which are indicative of noise and mate these with rigorous noise prediction models.

Massey, Steven J.↗

NASA NTRS2002

An Evaluation of Parameters Influencing Jet Mixing Using the WIND Navier-stokes Code

The WIND code, a Reynolds-averaged Navier-Stokes solver used for a variety of aerospace flow simulations, was investigated for a Mach 2 nozzle at a series of nozzle stagnation temperatures. Comparisons of WIND calculations are made to experimental measurements of axial velocity, Mach number, and stagnation temperature along the jet centerline. The primary objective was to investigate the capabilities of the two-equation turbulence models available in WIND, version 4.0, for the analysis of heated supersonic nozzle flows. The models examined were the Menter Shear Stress Transport (SST) model and the Chien k-epsilon model, with and without the compressibility correction due to Sarkar. It was observed that all of the turbulence models investigated produced solutions that did not agree well with the experimental measurements. The effects of freestream Mach number and turbulent Prandtl number specifications were also investigated.

Dembowski, Mary Ann↗

DOE OSTI2017

RCCI Combustion Regime Transitions in a Single-Cylinder Optical Engine and a Multi-Cylinder Metal Engine

We present that Reactivity Controlled Compression Ignition (RCCI) is an approach to increase engine efficiency and lower engine-out emissions by using in-cylinder stratification of fuels with differing reactivity (i.e., autoignition characteristics) to control combustion phasing. Stratification can be altered by varying the injection timing of the high-reactivity fuel, causing transitions across multiple regimes of combustion. When injection is sufficiently early, combustion approaches a highly-premixed autoignition regime, and when it is sufficiently late it approaches more mixing-controlled, diesel-like conditions. Engine performance, emissions, and control authority over combustion phasing with injection timing are most favorable in between, within the RCCI regime.To study charge preparation phenomena that dictate regime transitions, two different optical diagnostics are applied in a single-cylinder heavy-duty optical engine, and conventional engine diagnostics are applied in a multi-cylinder, light-duty all-metal engine. Both engines are operated with iso-octane and n-heptane as the low- and high-reactivity fuels, respectively. The iso-octane fuel fraction delivers 80% of the total fuel energy, the global equivalence ratio is 0.35, and no exhaust gas recirculation is used. In the optical engine, single-shot, band-pass infrared (IR) imaging of emission near 3.3 microns measures thermal C-H stretch-band emission of hot fuel vapor and intermediate combustion products, providing qualitative information about the fuel-vapor distribution and ignition locations during low-temperature heat release. Additionally, high-speed 7.2 kHz visible-light imaging of natural luminosity, optimized to detect chemiluminescence, indicates the spatial and temporal evolution of high-temperature heat release and combustion. Similar combustion regimes are observed for both engine platforms, allowing an opportunity for optical engine data to provide insight into fundamental phenomena affecting regime ranges and transitions in production engines. Key findings from imaging diagnostics indicate that at the late-injection limit of RCCI control authority, low-temperature ignition occurs when clearly identifiable jet structures are still intact, and during high-temperature combustion there is prevalent and persistent soot incandescence representative of locally mixing-limited (i.e., fuel-rich) combustion. Finally, at the early-injection limit of RCCI control, observed stratification during low-temperature ignition is subtle; however, high-temperature combustion still occurs sequentially from the bowl rim radially inwards.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1976

Mixing and combustion of an underexpanded H2 jet in supersonic flow

Theoretical calculations are compared with experimental data in an investigation of the injection, mixing, and combustion of an underexpanded hydrogen jet in a supersonic test stream. The experimental tests in reacting and nonreacting flows were conducted by use of air and nitrogen as test media. Tests were conducted in a free jet and a ducted mode. Theoretical calculations were performed with a modified viscous characteristics analysis. The computer program employs finite rate chemistry and a turbulent viscosity model which varies radially and axially; it handles exit shock waves, expansion fans, and thermal compressions generated in the reacting flow fields. Comparison of the theory and experimental data indicates good agreement for the near flow field; this agreement is directly related to the explicit handling of the near-field shock and expansion waves. Less satisfactory agreement at downstream locations for both free jet and ducted flows is attributed to the lack of continued computation of the shocks and expansions in the far field.

Jenkins, R. V.↗

NASA NTRS1983

Analytical Modeling of Operating Characteristics of Premixing-prevaporizing Fuel-air Mixing Passages

A model for predicting the distribution of liquid fuel droplets and fuel vapor in premixing-prevaporizing fuel-air mixing passages of the direct injection type is described. This model consists of three computer programs: a calculation of the two dimensional or axisymmetric air flow field neglecting the effects of fuel; a calculation of the three dimensional fuel droplet trajectories and evaporation rates in a known, moving air flow; and a calculation of fuel vapor diffusing into a moving three dimensional air flow with source terms dependent on the droplet evaporation rates. The air flow calculation can treat compressible swirling flows in arbitrary ducts with arbitrary distributions of temperature and velocity as initial conditions. The fuel droplets are treated as initial conditions. The fuel droplets are treated as individual particle classes each satisfying Newton's law, a heat transfer, and a mass transfer equation. The vapor diffusion calculation treats three dimensional, gas phase, turbulent diffusion processes with the turbulence level determined by the air flow calculations and the source terms determined by the droplet evaporation rates.

Anderson, O. L.↗

DOE OSTI2026

Suppressing Phase Segregation and Improving Stability in Mixed-Halide Perovskites through Spinel Oxide-Directed Epitaxy

Mixed-cation mixed-halide perovskite compositions are essential for achieving the required bandgaps for high-efficiency multijunction photovoltaics, yet their stability remains limited by interfacial defects, phase segregation, and degradation. Here, we introduce spinel oxides as a new family of lattice-matched substrates that enable crystalline, phase-pure, compositionally-uniform, bromide-rich perovskite film growth. The effect of spinel oxides is two-fold: reducing defects at the bottom interface by templating film growth and inducing beneficial compressive strain through mismatch-dependent substrate-perovskite lattice coupling. Spinel oxide substrates facilitate growth of highly crystalline films and eliminate detrimental secondary phases across thicknesses. Using grazing incidence X-ray diffraction, X-ray fluorescence, cathodoluminescence–scanning electron microscopy, cryogenic photoluminescence, and density functional theory, we reveal that Mg-halide bonds at the bottom interface induce lattice mismatch-dependent compressive strain that suppresses halide segregation and further reduces defect formation. In addition, films grown on spinel oxides maintain over 87% of the perovskite phase after 12 h under 100% relative humidity, as monitored by in situ grazing incidence wide-angle X-ray scattering (GIWAXS), compared to less than 70% for control samples. This work extends lattice matching from vapor-deposited epitaxial semiconductors to solution-processed halide perovskites to establish a broadly applicable strategy for defect suppression, phase homogenization, and long-term stability. Based on the fundamental science explored here, we set the stage for the development of lattice-matched spinel oxide charge transport layers to be integrated into perovskite solar cells and other optoelectronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Kink bands promote exceptional fracture resistance in a NbTaTiHf refractory medium-entropy alloy

Single-phase body-centered cubic (bcc) refractory medium- or high-entropy alloys can retain compressive strength at elevated temperatures but suffer from extremely low tensile ductility and fracture toughness. We examined the strength and fracture toughness of a bcc refractory alloy, NbTaTiHf, from 77 to 1473 kelvin. This alloy’s behavior differed from that of comparable systems by having fracture toughness over 253 MPa·m 1/2 , which we attribute to a dynamic competition between screw and edge dislocations in controlling the plasticity at a crack tip. Whereas the glide and intersection of screw and mixed dislocations promotes strain hardening controlling uniform deformation, the coordinated slip of <111> edge dislocations with {110} and {112} glide planes prolongs nonuniform strain through formation of kink bands. These bands suppress strain hardening by reorienting microscale bands of the crystal along directions of higher resolved shear stress and continually nucleate to accommodate localized strain and distribute damage away from a crack tip.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Strain-Dependent Surface Defect Equilibria of Mixed Ionic-Electronic Conducting Perovskites

We report understanding the surface defect chemistry and its strain dependency is essential in developing next-generation electrochemical devices. However, due to their nanoscale dimensions, surface defects cannot be accessed by conventional techniques used in bulk defect studies. Here, we constructed the strain-dependent surface defect equilibria (i.e., the Brouwer diagram) of mixed ionic-electronic conducting perovskite oxides with near ambient pressure X-ray absorption spectroscopy. Using coherently strained thin-film La 0.6 Sr 0.4 Fe O3 (LSF) as model systems, we probed their surface defect equilibria at 400 °C in oxygen partial pressures between 1 to 10 -5 Torr. We found that the electron holes on the LSF surfaces have strong oxygen character, regardless of the strain states. Nevertheless, tensile strain makes the LSF surface more reducible than the compressed counterpart. These two observations were then validated using first-principles calculations. Finally, with the aid of thermodynamic analyses, we showed that the strain-dependent surface defect equilibria of LSF can be captured by bulk-like ideal solution defect models with shifted oxygen chemical potentials. The findings and methodology presented in this study enable quantitative determination of the surface defect chemistry, which is crucial to understanding and designing functional surfaces for efficient conversions of energy and fuels.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Gas and dust dynamics in γ Cephei-type disks

Context. Giant planets are observed orbiting the primary stars of close binary systems. Such planets may have formed in compact circumprimary disks, which once surrounded these stars, under conditions much different than those encountered around single stars. Aims. In order to quantify the effects of the strong gravitational perturbations exerted on circumprimary disk material, the three-dimensional (3D) dynamics of gas and dust in orbit around the primary star of a compact and eccentric binary system was modeled by applying the stellar and orbital parameters of γ Cephei, a well-known system that can be representative of a class of close binaries. Methods. Circumprimary gas was approximated as an Eulerian viscous and compressible fluid and modeled by means of 3D hydrodynamical simulations, assuming locally isothermal conditions in the medium around the primary star. Dust grains were modeled as Lagrangean particles, subjected to gravity and aerodynamic drag forces. Models that include a giant planet were also considered. Results. Models indicate that spiral density waves excited around pericenter passage propagate toward the inner boundary of the disk, through at least a few pressure scale-heights from the mid-plane, inducing radial and vertical mixing in the gas. However, perturbations imparted to gas, both in terms of eccentricity and precession, are far weaker than previously estimated by two-dimensional (2D) simulations. Models predict small eccentricities, ≲0.03, and slow retrograde precession. The addition of a giant planet does not change the low eccentricity state of the disk. The parameters applied to the disk would lead to the formation of a massive planet, many times the mass of Jupiter, in agreement with some observations. Micron to mm-size dust grains are well coupled to the gas, resulting in similar dynamics and statistically similar distributions of orbital elements. The planet only affects the dust distributions locally. In agreement with outcomes of recent 2D models, the lifetime of an isolated circumprimary disk would be brief, ~10 5 years, because of its compact nature, requiring a long-term external supply of mass to allow for the in situ formation of a giant planet.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Quinoa, Version 0.2

Quinoa is a set of computational tools that enables research and numerical analysis in fluid dynamics. At this time it remains a test-bed to experiment with various algorithms using fully asynchronous runtime systems. Currently, Quinoa consists of the following tools: (1) Walker, a numerical integrator for systems of stochastic differential equations in time. It is a mathematical tool to analyze and design the behavior of stochastic differential equations. It allows the estimation of arbitrary coupled statistics and probability density functions and is currently used for the design of statistical moment approximations for multiple mixing materials in variable-density turbulence. (2) Inciter, an overdecomposition-aware finite element field solver for partial differential equations using 3D unstructured grids. Inciter is used to research asynchronous mesh-based algorithms and to experiment with coupling asynchronous to bulk-synchronous parallel code. Two planned new features of Inciter, compared to the previous release (LA-CC-16-015), to be implemented in 2017, are (a) a simple Navier-Stokes solver for ideal single-material compressible gases, and (b) solution-adaptive mesh refinement (AMR), which enables dynamically concentrating compute resources to regions with interesting physics. Using the NS-AMR problem we plan to explore how to scale such high-load-imbalance simulations, representative of large production multiphysics codes, to very large problems on very large computers using an asynchronous runtime system. (3) RNGTest, a test harness to subject random number generators to stringent statistical tests enabling quantitative ranking with respect to their quality and computational cost. (4) UnitTest, a unit test harness, running hundreds of tests per second, capable of testing serial, synchronous, and asynchronous functions. (5) MeshConv, a mesh file converter that can be used to convert 3D tetrahedron meshes from and to either of the following formats: Gmsh, http://www.geuz.org/gmsh, Netgen, http://sourceforge.net/apps/mediawiki/netgen-mesher, ExodusII, http://sourceforge.net/projects/exodusii, HyperMesh, http://www.altairhyperworks.com/product/HyperMesh.

Bakosi, Jozsef↗

NASA NTRS1977

High frequency dynamic engine simulation

A digital computer simulation of a mixed flow, twin spool turbofan engine was assembled to evaluate and improve the dynamic characteristics of the engine simulation to disturbance frequencies of at least 100 Hz. One dimensional forms of the dynamic mass, momentum and energy equations were used to model the engine. A TF30 engine was simulated so that dynamic characteristics could be evaluated against results obtained from testing of the TF30 engine at the NASA Lewis Research Center. Dynamic characteristics of the engine simulation were improved by modifying the compression system model. Modifications to the compression system model were established by investigating the influence of size and number of finite dynamic elements. Based on the results of this program, high frequency engine simulations using finite dynamic elements can be assembled so that the engine dynamic configuration is optimum with respect to dynamic characteristics and computer execution time. Resizing of the compression systems finite elements improved the dynamic characteristics of the engine simulation but showed that additional refinements are required to obtain close agreement simulation and actual engine dynamic characteristics.

Schuerman, J. A.↗

NASA NTRS1984

The solution of non-linear hyperbolic equation systems by the finite element method

A finite-element method for the solution of nonlinear hyperbolic systems of equations, such as those encountered in non-self-adjoint problems of transient phenomena in convection-diffusion or in the mixed representation of wave problems, is developed and demonstrated. The problem is rewritten in moving coordinates and reinterpolated to the original mesh by a Taylor expansion prior to a standard Galerkin spatial discretization, and it is shown that this procedure is equivalent to the time-discretization approach of Donea (1984). Numerical results for sample problems are presented graphically, including such shallow-water problems as the breaking of a dam, the shoaling of a wave, and the outflow of a river; compressible flows such as the isothermal flow in a nozzle and the Riemann shock-tube problem; and the two-dimensional scalar-advection, nonlinear-shallow-water, and Euler equations.

Loehner, R.↗

DOE OSTI2025

SaltStone Wastewater Cement Study Using Isothermal Calorimetry, Standard Concrete Characterization Techniques, and CemGEMS - 25169

Cementitious reagents are used to solidify/stabilize aqueous radioactive, hazardous, and mixed salt solutions, and sludges to meet low-level radioactive waste (LLW) and Resource Conservation and Recovery Act (RCRA) requirements for disposal at Department of Energy (DOE). It is flexible enough to solidify radioactive wastewater saturated in complex species that include but are not limited to radioactive isotopes from the bombardment of neutrons in reactor operation, corrosion products from metallic components, and a variety of soluble organic compounds. [1,2]. Waste form testing typically includes processing or fresh properties, cured properties, compressive strength and hydraulic properties, porosity, density, saturated and unsaturated moisture transport, and leachability of contaminants in the waste form pore solution. Properties are collected over a relatively limited time, typically 28 to 365 days [3]. In addition, changes in the waste form as the result of time and changing conditions are important for concrete engineers to predict overall performance of the forms and potential release of contaminants in the disposal process via unintended filtration into the environment [4]. These predictions are determined/calculated characterizing young waste forms (relative to the standard age of concrete) and are based on transport through soluble ions in pore solutions. Characterization methods include X-ray, SEM, and isothermal calorimetry among other methods used to define the composition, amorphous vs. crystalline nature of the components, and the energetic formation mechanisms for multi-phase mineral systems. [5–7] Isothermal calorimetry is a well standardized technique for cements and concretes and can be used to predict the timing and nature of the hydration reactions.[8] The technique can measure long term energetic

Bustamante, Michael E. [Savannah River National La↗

DOE OSTI2023

Framework for Characterizing the Performance of High-Early Strength, High-Volume Fly Ash (HVFA) Concrete Structures

This presentation will highlight the development of a comprehensive framework to characterize the performance of high-volume fly ash (HVFA) concretes at early ages and discuss the resulting implications for concrete structures built using such materials. Achieving high-early compressive and/or flexural strength is often of particular importance for precast and/or prestressed concrete components – due to early age loading demands resulting from lifting, handling, or application of initial prestress – or other types of concrete structures that can significantly benefit from rapid strength development - such as for bridge deck repairs. The framework first includes a methodology for optimizing the strength of HVFA cementitious binders before subsequently scaling up the technology to evaluation of fresh and hardened HVFA concrete performance. A series of trial mix designs will be presented to demonstrate the effectiveness of the framework to achieve not only the desired high-early strength targets but also satisfactory workability, often in the form of self-consolidating concrete. Mechanical performance was evaluated at several age-dependent milestones and, in conjunction with estimating concrete strength using the maturity method, was ultimately used to facilitate the development of novel strength development history curves. By way of these datasets, concrete mechanical properties were utilized in the design of prototype structural components, such as beams and wall panels, for subjection to larger-scale experimental testing. Implications for other pertinent HVFA concrete performance attributes, such as shrinkage or creep, will also be discussed. The framework also includes a comprehensive methodology for evaluating the environmental life-cycle performance of HVFA concrete structures focused on mitigating any unwarranted environmental consequences resulting from beneficial HVFA reuse in concrete. Strategies for more widespread implementation of HVFA concrete materials into construction practice will also be presented. Lastly, the role of the HVFA concrete framework towards the development of new provisions for building codes and/or design standards, and recommendations for future research needs will also be discussed.

01 COAL, LIGNITE, AND PEAT↗