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At least 1,225 records · Page 68

Prediction of structure and cation ordering in an ordered normal-inverse double spinel

Abstract Spinels represent an important class of technologically relevant materials, used in diverse applications ranging from dielectrics, sensors and energy materials. While solid solutions combining two “single spinels” have been explored in a number of past studies, no ordered “double” spinels have been reported. Based on our first principles computations, here we predict the existence of such a double spinel compound MgAlGaO 4 , formed by an equimolar mixing of MgAl 2 O 4 normal and MgGa 2 O 4 inverse spinels. After studying the details of its atomic and electronic structure, we use a cluster expansion based effective Hamiltonian approach with Monte Carlo simulations to study the thermodynamic behavior and cation distribution as a function of temperature. Our simulations provide strong evidence for short-ranged cation order in the double spinel structure, even at significantly elevated temperatures. Finally, an attempt was made to synthesize the predicted double spinel compound. Energy Dispersive X-ray Spectrometry and X-ray diffraction Rietveld refinements were performed to characterize the single-phase chemical composition and local configurational environments, which showed a favorable agreement with the theoretical predictions. These findings suggest that a much larger number of compounds can potentially be realized within this chemical space, opening new avenues for the design of spinel-structured materials with tailored functionality.

36 MATERIALS SCIENCE↗

Three-Dimensional Analysis and Modeling of a Wankel Engine

A new computer code, AGNI-3D, has been developed for the modeling of combustion, spray, and flow properties in a stratified-charge rotary engine (SCRE). The mathematical and numerical details of the new code are described by the first author in a separate NASA publication. The solution procedure is based on an Eulerian-Lagrangian approach where the unsteady, three-dimensional Navier-Stokes equations for a perfect gas-mixture with variable properties are solved in generalized, Eulerian coordinates on a moving grid by making use of an implicit finite-volume, Steger-Warming flux vector splitting scheme. The liquid-phase equations are solved in Lagrangian coordinates. The engine configuration studied was similar to existing rotary engine flow-visualization and hot-firing test rigs. The results of limited test cases indicate a good degree of qualitative agreement between the predicted and measured pressures. It is conjectured that the impulsive nature of the torque generated by the observed pressure nonuniformity may be one of the mechanisms responsible for the excessive wear of the timing gears observed during the early stages of the rotary combustion engine (RCE) development. It was identified that the turbulence intensities near top-dead-center were dominated by the compression process and only slightly influenced by the intake and exhaust processes. Slow mixing resulting from small turbulence intensities within the rotor pocket and also from a lack of formation of any significant recirculation regions within the rotor pocket were identified as the major factors leading to incomplete combustion. Detailed flowfield results during exhaust and intake, fuel injection, fuel vaporization, combustion, mixing and expansion processes are also presented. The numerical procedure is very efficient as it takes 7 to 10 CPU hours on a CRAY Y-MP for one entire engine cycle when the computations are performed over a 31 x16 x 20 grid.

Raju, M. S.↗

Global Sensitivity Analysis of Simulated Remote Sensing Polarimetric Observations Over Snow

This study presents a detailed theoretical assessment of the information content of passive polarimetric observations over snow scenes, using a global sensitivity analysis (GSA) method. Conventional sensitivity studies focus on varying a single parameter while keeping all other parameters fixed. In contrast, the GSA correctly addresses the covariance of state parameters across their entire parameter space, hence favoring a more correct interpretation of inversion algorithms and the optimal design of their state vectors. The forward simulations exploit a vector radiative transfer model to obtain the Stokes vector emerging at the top of the atmosphere for different solar zenith angles, when the bottom boundary consists of a vertically resolved snowpack of non-spherical grains. The presence of light-absorbing particulates (LAPs), either embedded in the snow or aloft in the atmosphere above in the form of aerosols, is also considered. The results are presented for a set of wavelengths spanning the visible (VIS), near-infrared (NIR), and shortwave infrared (SWIR) region of the spectrum. The GSA correctly captures the expected, high sensitivity of the reflectance to LAPs in the VIS–NIR and to grain size at different depths in the snowpack in the NIR–SWIR. With adequate viewing geometries, mono-angle measurements of total reflectance in the VIS–SWIR (akin to those of the Moderate Resolution Imaging Spectroradiometer, MODIS) resolve grain size in the top layer of the snowpack sufficiently well. The addition of multi-angle polarimetric observations in the VIS–NIR provides information on grain shape and microscale roughness. The simultaneous sensitivity in the VIS–NIR to both aerosols and snow-embedded impurities can be disentangled by extending the spectral range to the SWIR, which contains information on aerosol optical depth while remaining essentially unaffected when the same particulates are mixed with the snow. Multi-angle polarimetric observations can therefore (i) effectively partition LAPs between the atmosphere and the surface, which represents a notorious challenge for snow remote sensing based on measurements of total reflectance only and (ii) lead to better estimates of grain shape and roughness and, in turn, the asymmetry parameter, which is critical for the determination of albedo. The retrieval uncertainties are minimized when the degree of linear polarization is used in place of the polarized reflectance. The Sobol indices, which are the main metric for the GSA, were used to select the state parameters in retrievals performed on data simulated for multiple instrument configurations. Improvements in retrieval quality with the addition of measurements of polarization, multi-angle views, and different spectral channels reflect the information content, identified by the Sobol indices, relative to each configuration. The results encourage the development of new remote sensing algorithms that fully leverage multi-angle and polarimetric capabilities of modern remote sensors. They can also aid flight planning activities, since the optimal exploitation of the information content of multi-angle measurements depends on the viewing geometry. The better characterization of surface and atmospheric parameters in snow-covered regions advances research opportunities for scientists of the cryosphere and ultimately benefits albedo estimates in climate models.

remote sensing↗

Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm

One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous mixing. A similar difficulty may be encountered in any method relying on global modifications of phase space.

Darve, Eric↗

Shallow-Water Nitrox Diving, the NASA Experience

NASA s Neutral Buoyancy Laboratory (NBL) contains a 6.2 million gallon, 12-meter deep pool where astronauts prepare for space missions involving space walks (extravehicular activity EVA). Training is conducted in a space suit (extravehicular mobility unit EMU) pressurized to 4.0 - 4.3 PSI for up to 6.5 hours while breathing a 46% NITROX mix. Since the facility opened in 1997, over 30,000 hours of suited training has been completed with no occurrence of decompression sickness (DCS) or oxygen toxicity. This study examines the last 5 years of astronaut suited training runs. All suited runs are computer monitored and data is recorded in the Environmental Control System (ECS) database. Astronaut training runs from 2004 - 2008 were reviewed and specific data including total run time, maximum depth and average depth were analyzed. One hundred twenty seven astronauts and cosmonauts completed 2,231 training runs totaling 12,880 exposure hours. Data was available for 96% of the runs. It was revealed that the suit configuration produces a maximum equivalent air depth of 7 meters, essentially eliminating the risk of DCS. Based on average run depth and time, approximately 17% of the training runs exceeded the NOAA oxygen maximum single exposure limits, with no resulting oxygen toxicity. The NBL suited training protocols are safe and time tested. Consideration should be given to reevaluate the NOAA oxygen exposure limits for PO2 levels at or below 1 ATA.

Fitzpatrick, Daniel T.↗

Analysis of data from a wind tunnel investigation of a large-scale model of a highly maneuverable supersonic V/STOL fighter - STOL configuration

The surface pressure and thermal characteristics of a large-scale model of a highly maneuverable supersonic fighter with STOL capability are described. The 7.28 m span model is powered by two J-97 turbojets, operated at 9340 N thrust. It combines upper-surface and spanwise blowing to augment the lift characteristics over a wide angle-of-attack range. The most significant feature of the fighter's flow field is the leading edge vortex that forms at low alphas, grows stronger, and moves inboard as alpha is increased. Upper surface blowing enhanced the lift on the wing in both stalled and unstalled areas significantly, while generating only a modest aft shift in the center of pressure. Lift gains were greatest at high alphas and with the flap deflected. Spanwise blowing was most significant at angles-of-attack greater than 8 deg, when the jet strengthened the vortex. The 1100 F spanwise blowing jet mixed very rapidly with the wing flow field, creating a maximum temperature rise of only 300-350 F. A comparison of small-scale and large-scale model wing pressure characteristics showed similar trends created by upper surface blowing, while spanwise blowing characteristics differed considerably. Force data correlated well with semi-empirical predictions for gross thrust coefficients less than 1.0.

Falarski, M. D.↗

Pollution technology program, can-annular combustor engines

A Pollution Reduction Technology Program to develop and demonstrate the combustor technology necessary to reduce exhaust emissions for aircraft engines using can-annular combustors is described. The program consisted of design, fabrication, experimental rig testing and assessment of results and was conducted in three program elements. The combustor configurations of each program element represented increasing potential for meeting the 1979 Environmental Protection Agency (EPA) emission standards, while also representing increasing complexity and difficulty of development and adaptation to an operational engine. Experimental test rig results indicate that significant reductions were made to the emission levels of the baseline JT8D-17 combustor by concepts in all three program elements. One of the Element I single-stage combustors reduced carbon monoxide to a level near, and total unburned hydrocarbons (THC) and smoke to levels below the 1979 EPA standards with little or no improvement in oxides of nitrogen. The Element II two-stage advanced Vorbix (vortex burning and mixing) concept met the standard for THC and achieved significant reductions in CO and NOx relative to the baseline. Although the Element III prevaporized-premixed concept reduced high power NOx below the Element II results, there was no improvement to the integrated EPA parameter relative to the Vorbix combustor.

Roberts, R.↗

Viscous three-dimensional analyses for nozzles for hypersonic propulsion

A Navier-Stokes computer code was validated using a number of two- and three-dimensional configurations for both laminar and turbulent flows. The validation data covers a range of freestream Mach numbers from 3 to 14, includes wall pressures, velocity profiles, and skin friction. Nozzle flow fields computed for a generic scramjet nozzle from Mach 3 to 20, wall pressures, wall skin friction values, heat transfer values, and overall performance are presented. In addition, three-dimensional solutions obtained for two asymmetric, single expansion ramp nozzles at a pressure ratio of 10 consists of the internal expansion region in the converging/diverging sections and the external supersonic exhaust in a quiescent ambient environment. The fundamental characteristics that were captured successfully include expansion fans; Mach wave reflections; mixing layers; and nonsymmetrical, multiple inviscid cell, supersonic exhausts. Comparison with experimental data for wall pressure distributions at the center planes shows good agreement.

Harloff, G. J.↗

Viscous three-dimensional analyses for nozzles for hypersonic propulsion

A Navier-Stokes computer code was validated using a number of two- and three-dimensional configurations for both laminar and turbulent flows. The validation data covers a range of freestream Mach numbers from 3 to 14, including wall pressures, velocity pressure, and skin friction. Nozzle flow fields computed for a generic scramjet nozzle from Mach 3 to 20, wall pressures, wall skin friction values, heat transfer values, and overall performance are presented. In addition, three-dimensional solutions obtained for two asymmetric, single expansion ramp nozzles at a pressure ratio of 10 consists of the internal expansion region in the converging/diverging sections and the external superonic exhaust in a quiescent ambient environment. The fundamental characteristics that were captured successfully include expansion fans; Mach wave reflections; mixing layers; and nonsymmetrical, multiple inviscid cell, supersonic exhausts. Comparison with experimental data for wall pressure distributions at the center planes shows good agreement.

Harloff, G. J.↗

Silver-carbon interlayers in anode-free solid-state lithium metal batteries: Current development, interfacial issues, and instability challenges

As an interlayer between the anode and the electrolyte of the all-solid-state lithium metal batteries (ASSLMBs), the silver-carbon (Ag-C) nanocomposite has been reported to significantly increase the energy density and cycle rate of solid-state lithium metal batteries. Ag-C interlayers serve as mixed ionic-electronic conductor that conducts both Li+ ions and electrons and lithium storage capacity. Unfortunately, it was unclear how the Ag-C interlayer regulated lithium plating and stripping. Moreover, the structural and chemical instabilities between the interlayer and the electrolyte, within the interlayer, or beneath the interlayer on lithium substrate are likely to cause cell failure. In this review, we discuss interfacial issues and summarize recent progress in solution strategies for ASSLMBs, with a specific focus on the use of a silver-carbon (Ag-C) nanocomposite interlayer in anode-free setups. Based on the Li transport kinetics among the Ag-C interlayers, the interfacial configurations of Ag-C interlayers are classified as either exterior or internal. Furthermore, the review concludes with a discussion of the perspectives and future prospects, allowing for the improvement of interlayer techniques for solid-state batteries.

25 ENERGY STORAGE↗

Experiments and gyrokinetic simulations of the nonlinear interaction between spinning magnetized plasma pressure filaments

A set of experiments using controlled, skin depth-sized plasma pressure filaments in close proximity have been carried out in a large linear magnetized plasma device. Two- and three-filament configurations have been used to determine the scale of cross field nonlinear interaction. When the filaments are separated by a distance of approximately five times the size of a single filament or less, a significant transfer of charge and energy occurs, leading to the generation of inter-filament electric fields. This has the effect of rotating the filaments and influencing the merging dynamics. Nonlinear gyrokinetic simulations using seeded filaments confirm the presence of unstable drift-Alfvén modes driven by the steep electron temperature gradient. When the filaments are within a few collisionless electron skin depths (separations twice the size of a single filament), the unstable perturbations drive the convective mixing of the density and temperature and rearrange the gradients such that they maximize in the region surrounding the filament bundle.

Sydora, R. D. (ORCID:0000000192543149)↗

The VMM3a ASIC

The VMM3a is a custom low-noise Application Specific Integrated Circuit. It is intended to be used in the front end readout electronics of both the Micromegas and sTGC detectors of the ATLAS New Small Wheels upgrade project at CERN. It is fabricated in the 130 nm GlobalFoundries 8RF-DM process. Here, the 64 channels with highly configurable parameters, although designed for a specific project, can meet the processing needs of signals from various detector types in several other applications. In this note, the VMM3a, which is the production version of the VMM family, will be presented along with the features incorporated and its performance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Analytic and experimental performance of two isentropic mixed compression axisymmetric inlets at Mach numbers 0.8 to 2.65

A mixed compression axisymmetric inlet model with a capture diameter of 50 cm was tested at Mach numbers ranging from 0.8 to 2.65 at 0 deg angle of attack and a constant total pressure of approximately 1 atm. Analytical methods accounting for the effects of both viscous and inviscid flows and incorporating empirical bleed discharge coefficients were used in the procedure for designing the inlet contours and the bleed system. Experimental results are compared with analytic predictions and are also compared with results from earlier tests of an inlet with the same internal contours but with a bleed system developed by cut and try methods in the wind tunnel. With the bleed configuration predicted by the design procedure, maximum total pressure recovery at the engine face at the design Mach number of 2.65 was 93 percent, with a total pressure distortion less than 10 percent. Corresponding bleed mass flow was approximately 7.5 percent, which was about 1.3 percent less than predicted. At lower supersonic Mach numbers, pressure recovery and bleed were generally lower and distortion generally higher.

Smeltzer, D. B.↗

Noise characteristics of jet flap type exhaust flows

An experimental investigation of the aerodynamic noise and flow field characteristics of internal-flow jet-augmented flap configurations (abbreviated by the term jet flap throughout the study) is presented. The first part is a parametric study of the influence of the Mach number (subsonic range only), the slot nozzle aspect ratio and the flap length on the overall radiated sound power and the spectral composition of the jet noise, as measured in a reverberation chamber. In the second part, mean and fluctuating velocity profiles, spectra of the fluctuating velocity and space correlograms were measured in the flow field of jet flaps by means of hot-wire anemometry. Using an expression derived by Lilley, an attempt was made to estimate the overall sound power radiated by the free mixing region that originates at the orifice of the slot nozzle (primary mixing region) relative to the overall sound power generated by the free mixing region that originates at the trailing edge of the flap (secondary mixing region). It is concluded that at least as much noise is generated in the secondary mixing region as in the primary mixing region. Furthermore, the noise generation of the primary mixing region appears to be unaffected by the presence of a flap.

Schrecker, G. O.↗

Interaction between step fuel injectors on opposite walls in a supersonic combustor model

Results are presented from an experimental investigation of perpendicular, hydrogen fuel injection and combustion from opposing walls in a scramjet combustor model using a longitudinally staged laterally inline step-injection configuration. The model represents a portion of the flow in the Langley integrated modular scramjet engine combustor operating at a flight Mach number of 7. When operating at a ratio of jet pressure to free-stream dynamic pressure of 3, the injectors produce a bulk equivalence ratio of unity. This investigation represents part of a continuing study of the modular engine fuel injectors and is specifically designed to eliminate the adverse lateral pressure gradient observed at the injector location in a previous test. Flow survey contours at three axial locations, ranging from one-third of the engine combustor length to the total engine combustor length, are used to determine mixing efficiency and fuel distribution. Wall static pressures are analyzed by using one-dimensional theory to determine the combustion efficiency. Results show a significant improvement over previous injector designs tested in this duct geometry.

Mcclinton, C. R.↗

Planar laser-induced fluorescence (PLIF) investigation of hypersonic flowfields in a Mach 10 wind tunnel

Planar laser-induced fluorescence (PLIF) of nitric oxide (NO) was used to visualize four different hypersonic flowfields in the NASA Langley Research Center 31-Inch Mach 10 Air wind tunnel. The four configurations were: (1) the wake flowfield of a fuselage-only X-33 lifting body, (2) flow over a flat plate containing a rectangular cavity, (3) flow over a 70deg blunted cone with a cylindrical afterbody, formerly studied by an AGARD working group, and (4) an Apollo-geometry entry capsule - relevant to the Crew Exploration Vehicle currently being developed by NASA. In all cases, NO was seeded into the flowfield through tubes inside or attached to the model sting and strut. PLIF was used to visualize the NO in the flowfield. In some cases pure NO was seeded into the flow while in other cases a 5% NO, 95% N2 mix was injected. Several parameters were varied including seeding method and location, seeding mass flow rate, model angle of attack and tunnel stagnation pressure, which varies the unit Reynolds number. The location of the laser sheet was as also varied to provide three dimensional flow information. Virtual Diagnostics Interface (ViDI) technology developed at NASA Langley was used to visualize the data sets in post processing. The measurements demonstrate some of the capabilities of the PLIF method for studying hypersonic flows.

Danehy, Paul M.↗

Assessment of the feedstock supply for siting single- and multiple-feedstock biorefineries in the USA and identification of prevalent feedstocks

An integrated multi-feedstock bioenergy (i.e., biofuel, biopower, or bioproduct) supply system has potential to reduce biomass supply system uncertainties and costs. This study identifies optimal configurations of multi-feedstock biomass-to-biorefinery supply chains and pertinent feedstock combinations based on spatial distribution of feedstock and lowest delivered cost to the biorefinery. We used the Supply Characterization Model (SCM) to allocate feedstock supplies to candidate biorefinery facilities. Model runs were performed for herbaceous energy crops, agriculture residue, and woody biomass available in 2017, 2022, 2025, and 2030 as estimated by the Policy Analysis System (POLYSYS) and Forest Sustainable and Economic Analysis Model (ForSEAM) models. Three feedstock supply scenarios were compared: (a) an herbaceous scenario: switchgrass, miscanthus, biosorghum, and corn stover; (b) a woody scenario: coppice wood, noncoppice wood, whole trees, and forestry residues, and (c) a mixed scenario: a combination of all feedstocks in herbaceous and woody scenarios. By 2030 the analyses predicted that 323, 168, and 473 biorefineries were sited in the herbaceous, woody, and mixed scenario, respectively, in the conterminous USA. Feedstock mixes supplied to the biorefineries were mostly dominated by a single feedstock. The most prominent feedstock mixes identified were: (1) switchgrass and miscanthus; (2) coppice and noncoppice wood; and (3) coppice wood, noncoppice wood, switchgrass and miscanthus. Biorefineries using multi-feedstock would be beneficial for growth of bioeconomy, however flexible and cost-effective conversion platforms should be developed to efficiently utilize multiple feedstocks. This analysis identifies biorefinery locations and feedstock supply mixes while minimizing delivered feedstock costs based on spatial and temporal feedstock availability.

09 BIOMASS FUELS↗

Complex and Unusual Excited-State Relaxation Dynamics of 9,9′-Bifluorenylidene Revealed by Comprehensive Time-Resolved Spectroscopy and MRSF-TDDFT Calculations

Design of novel photochemical molecular motors often requires molecular building blocks that exhibit rather unusual photoactivity, for which conventional analyses of spectroscopic data can lead to conflicting interpretations. We here systematically investigated the excited-state relaxation dynamics of one such molecule, 9,9′-bifluorenylidene (BF), through comprehensive and complementary integration of ultrafast transient absorption (TA) and femtosecond stimulated Raman (FSRS) spectroscopies and first-principles mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT). TA and FSRS identified two sequentially formed transients following photoexcitation. The decay kinetics of the two intermediates differ in response to excitation wavelengths and the viscosity/polarity of solvents. MRSF-TDDFT calculations reveal a direct, barrierless internal-conversion pathway from the bright Franck−Condon state to a dark S1 minimum, where the excited-state population is transiently trapped, accounting for the first transient species observed in spectroscopic experiments. Further tracking down along the PES with MRSF-TDDFT mapped out two nonradiative relaxation pathways via conical intersections that connect the dark S 1 state to three configurations in the ground-state manifolds, within which a ring structure with a C8−C8′ bond and the vibrationally excited ground-state BF were identified from spectroscopic and kinetic data. The complexity of relaxation kinetics was attributed to the flexible torsional and twisting motions about the C9−C9′ bridge bond enabled by the diradical character of the S 1 state. These findings clarify unusual photoactive relaxation dynamics stemming from a novel correlation between structural flexibility and shifting electronic characteristics, and they demonstrate the importance of integrating spectroscopic and advanced electronic structure calculation studies for judicious clarification of complex, competing relaxation pathways of excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗