A computer simulation study of preadaptation of the circulation by removal of different blood volumes to counteract central fluid shifts
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NASA Center JSC↗
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Evaluation of Thermal Neutron Scattering Cross Section of Uranium Silicide with Ab Initio Lattice Dynamics
Uranium silicide (U 3 Si 2 ) is a candidate material for the high-density nuclear fuel in commercial light water reactors [1], [2]. Its higher uranium density, 11.3 g-U/cm3, compared to that of uranium dioxide (UO 2 ), 9.7 g-U/cm3, can improve the performance of a nuclear reactor while using low enriched uranium (LEU) and diversify the choice of cladding materials [1]–[3]. It also has a higher thermal conductivity than UO 2 , which can reduce the thermal stress on the material caused by a temperature gradient across the fuel pellet and provide a larger margin for some postulated accidents [1], [2], [4]. Furthermore, compared to U3Si, another high-density fuel candidate, it has better resistance to in-pile swelling due to less irradiation-induced rapid amorphization [1], [3]. Corresponding to its importance in nuclear engineering, many previous studies have reported the properties of U3Si2. Experiments showed that U 3 Si 2 is a paramagnetic (PM) metal, where a slight linear increase in magnetic susceptibility was measured with increasing temperature [5], [6]. In addition, thermodynamic quantities such as thermal expansion coefficient, heat capacity, and thermal conductivity were experimentally determined over a wide temperature range [1], [7], [8]. In several computational studies, ab initio atomistic simulations based on density functional theory (DFT) were performed to calculate various properties including elastic constants, electronic density of states (DOS), and phonon dispersion curves [9]–[12]. Nevertheless, thermal neutron scattering cross sections, which are critical to the prediction of the parameters in reactor physics that are ultimately related to reactor criticality, have not yet been evaluated for U3Si2. The scattering cross section can be calculated from the phonon DOS, or the energy spectrum of lattice vibrations, of the crystalline system [13], [14]. However, there is also no experimental data available for the phonon DOS of U 3 Si 2 . While some computational studies reported the phonon DOS and/or dispersion curves from ab initio simulations [9]–[12], the accuracy cannot be guaranteed because it is unclear whether the spin-polarization behavior of PM U 3 Si 2 was properly described. In the present study, the thermal neutron scattering cross section for U 3 Si 2 is evaluated for the first time by calculating the phonon DOS for U3Si2 from ab initio lattice dynamics (AILD) simulations based on DFT. First, U 3 Si 2 is modeled based on the experimental structure, and AILD simulations are performed on the modeled U3Si2 to optimize the structure. Next, AILD simulations are performed for supercells with atomic displacement to calculate Hellmann-Feynman forces. Based on the calculated forces, partial phonon DOSs for U and Si are obtained, and the thermal neutron scattering law (TSL) for U 3 Si 2 is finally evaluated. To verify the accuracy of the calculations in the present study, the calculation results are compared with experimental data on the structure and heat capacity of U3Si2 [1], [7], [8], [15].
Geometry Optimization↗
Scalability of Localized Arc Filament Plasma Actuators
Temporal flow control of a jet has been widely studied in the past to enhance jet mixing or reduce jet noise. Most of this research, however, has been done using small diameter low Reynolds number jets that often have little resemblance to the much larger jets common in real world applications because the flow actuators available lacked either the power or bandwidth to sufficiently impact these larger higher energy jets. The Localized Arc Filament Plasma Actuators (LAFPA), developed at the Ohio State University (OSU), have demonstrated the ability to impact a small high speed jet in experiments conducted at OSU and the power to perturb a larger high Reynolds number jet in experiments conducted at the NASA Glenn Research Center. However, the response measured in the large-scale experiments was significantly reduced for the same number of actuators compared to the jet response found in the small-scale experiments. A computational study has been initiated to simulate the LAFPA system with additional actuators on a large-scale jet to determine the number of actuators required to achieve the same desired response for a given jet diameter. Central to this computational study is a model for the LAFPA that both accurately represents the physics of the actuator and can be implemented into a computational fluid dynamics solver. One possible model, based on pressure waves created by the rapid localized heating that occurs at the actuator, is investigated using simplified axisymmetric simulations. The results of these simulations will be used to determine the validity of the model before more realistic and time consuming three-dimensional simulations are conducted to ultimately determine the scalability of the LAFPA system.
Brown, Clifford A.↗
Computational Analysis of Powered Lift Augmentation for the LEAPTech Distributed Electric Propulsion Wing
A computational study of a distributed electric propulsion wing with a 40deg flap deflection has been completed using FUN3D. Two lift-augmentation power conditions were compared with the power-off configuration on the high-lift wing (40deg flap) at a 73 mph freestream flow and for a range of angles of attack from -5 degrees to 14 degrees. The computational study also included investigating the benefit of corotating versus counter-rotating propeller spin direction to powered-lift performance. The results indicate a large benefit in lift coefficient, over the entire range of angle of attack studied, by using corotating propellers that all spin counter to the wingtip vortex. For the landing condition, 73 mph, the unpowered 40deg flap configuration achieved a maximum lift coefficient of 2.3. With high-lift blowing the maximum lift coefficient increased to 5.61. Therefore, the lift augmentation is a factor of 2.4. Taking advantage of the fullspan lift augmentation at similar performance means that a wing powered with the distributed electric propulsion system requires only 42 percent of the wing area of the unpowered wing. This technology will allow wings to be 'cruise optimized', meaning that they will be able to fly closer to maximum lift over drag conditions at the design cruise speed of the aircraft.
Deere, Karen A.↗
Skylab-EREP studies in computer mapping of terrain in the Cripple Creek-Canon City area of Colorado
Multispectral-scanner data from satellites are used as input to computers for automatically mapping terrain classes of ground cover. Some major problems faced in this remote-sensing task include: (1) the effect of mixtures of classes and, primarily because of mixtures, the problem of what constitutes accurate control data, and (2) effects of the atmosphere on spectral responses. The fundamental principles of these problems are presented along with results of studies of them for a test site of Colorado, using LANDSAT-1 data.
Smedes, H. W.↗
Cation-π Bonding in Actinides: UO x + (Benzene) ( x = 0, 1, 2) Complexes Studied with Threshold Photodissociation Spectroscopy and Theory
Cation-π complexes of the form UO x + (benzene) (x = 0, 1, 2) are produced by laser vaporization and cooled in a supersonic molecular beam. These ions are mass selected and studied with UV–visible laser photodissociation spectroscopy. Each of these complexes photodissociates by elimination of the benzene ligand. Above an energetic threshold, the absorption and photodissociation are continuous, indicating a high density of strongly coupled electronic states. The thresholds for the dissociation of each of these three complexes are measured and assigned as their respective bond dissociation energies. The bond energies determined [U + –(benzene): 42.5 ± 0.3 kcal/mol; UO + –(benzene): 41.0 ± 0.3 kcal/mol; UO 2 + –(benzene): 39.7 ± 0.3 kcal/mol] are comparable to those of transition metal ion-benzene complexes. Computational studies at the DFT/B3LYP level complement the experiments, predicting dissociation energies in reasonably good agreement with the experiments. Experiments and theory agree that the U+(benzene) complex is more strongly bound than its corresponding oxide ions. This new thermochemistry on actinide cation-π bonding should stimulate higher-level computational studies on these systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Dynamics of aircraft antiskid braking systems
A computer study was performed to assess the accuracy of three brake pressure-torque mathematical models. The investigation utilized one main gear wheel, brake, and tire assembly of a McDonnell Douglas DC-9 series 10 airplane. The investigation indicates that the performance of aircraft antiskid braking systems is strongly influenced by tire characteristics, dynamic response of the antiskid control valve, and pressure-torque response of the brake. The computer study employed an average torque error criterion to assess the accuracy of the models. The results indicate that a variable nonlinear spring with hysteresis memory function models the pressure-torque response of the brake more accurately than currently used models.
Tanner, J. A.↗
High tensile alloy of copper to mitigate current collector deformation in silicon electrodes for lithium-ion batteries
The volumetric changes of silicon electrodes, along with the strong adhesive properties of certain binders, can lead to plastic deformation of the current collector and create damage in the electrode coating. Here, in this study, we report a detailed study of silicon coatings on a high-tensile alloy (HTA) foil of copper with strength over twice that of conventional copper foils. The HTA current collectors with high mechanical strength can mitigate plastic deformation upon continuous cycling. At moderate areal capacities (2.5–3 mAh cm −2 ), conventional copper foils show significant wrinkling after only a few electrochemical cycles, whereas the HTA foils remain intact. We demonstrate viability of the HTA foils in large format xx6395 pouch cells, in which the HTA current collectors remain intact even at an areal capacity of 4.5 mAh cm −2 ; in contrast, wrinkles form in conventional copper current collectors increasing the likelihood of lithium plating. Computational studies show that stresses generated during cycling of silicon electrodes are very high in the current collector and at the current collector-coating interface, explaining the wrinkling of conventional Cu foils. Our studies highlight importance of current collector to solve the electrochemical and chemo-mechanical performance challenges associated with high-loading silicon electrodes.
Chemo-mechanical degradation↗
Experimental and Computational Investigation of a Translating-Throat Single-Expansion-Ramp Nozzle
An experimental and computational study was conducted on a high-speed, single-expansion-ramp nozzle (SERN) concept designed for efficient off-design performance. The translating-throat SERN concept adjusts the axial location of the throat to provide a variable expansion ratio and allow a more optimum jet exhaust expansion at various flight conditions in an effort to maximize nozzle performance. Three design points (throat locations) were investigated to simulate the operation of this concept at subsonic-transonic, low supersonic, and high supersonic flight conditions. The experimental study was conducted in the jet exit test facility at the Langley Research Center. Internal nozzle performance was obtained at nozzle pressure ratios (NPR's) up to 13 for six nozzles with design nozzle pressure ratios near 9, 42, and 102. Two expansion-ramp surfaces, one concave and one convex, were tested for each design point. Paint-oil flow and focusing schlieren flow visualization techniques were utilized to acquire additional flow data at selected NPR'S. The Navier-Stokes code, PAB3D, was used with a two-equation k-e turbulence model for the computational study. Nozzle performance characteristics were predicted at nozzle pressure ratios of 5, 9, and 13 for the concave ramp, low Mach number nozzle and at 10, 13, and 102 for the concave ramp, high Mach number nozzle.
Deere, Karen A.↗
Optical and photophysical properties of platinum benzoporphyrins with C 2v and D 2h symmetry
Platinum(II) mono- and di-benzoporphyrins carrying either ester or imide peripheral groups have been successfully synthesized. These benzoporphyrins possessing C 2v and D 2h symmetry were investigated using a range of techniques including UV-Vis and phosphorescence spectroscopy, differential pulse voltammetry, and transient absorption spectroscopy covering wide spatial and temporal ranges. Up to three oxidation and three reductions within the accessible potential window of dichlorobenzene were observed. Facile reductions for both mono- and dibenzoporphyrin derivatives, more so with imide peripheral substituents were witnessed. Computational studies were supportive of push-pull type interactions within these molecular systems. Here, the formation of triplet excited states within 5 ps after laser excitation was confirmed by femtosecond transient absorption studies. Nanosecond transient absorption studies coupled with phosphorescence lifetime studies revealed relatively rapid relaxation of the triplet excited states as compared to a controlled platinum porphyrin suggesting push-pull type interactions on a slower time scale.
DFT calculations↗
Noncircular Cross Sections Could Enhance Mixing in Sprays
A computational study has shown that by injecting drops in jets of gas having square, elliptical, triangular, or other noncircular injection cross sections, it should be possible to increase (relative to comparable situations having circular cross section) the entrainment and dispersion of liquid drops. This finding has practical significance for a variety of applications in which it is desirable to increase dispersion of drops. For example, in chemical-process sprays, increased dispersion leads to increases in chemical- reaction rates; in diesel engines, increasing the dispersion of drops of sprayed fuel reduces the production of soot; and in household and paint sprays, increasing the dispersion of drops makes it possible to cover larger surfaces. It has been known for some years that single-phase fluid jets that enter flow fields through noncircular inlets entrain more fluid than do comparable jets entering through circular inlets. The computational study reported here was directed in part toward determining whether and how this superior mixing characteristic of noncircular single phase jets translates to a similar benefit in cases of two-phase jets (that is, sprays). The study involved direct numerical simulations of single- and two-phase free jets with circular, elliptical, rectangular, square, and triangular inlet cross sections. The two-phase jets consisted of gas laden with liquid drops randomly injected at the inlets. To address the more interesting case of evaporating drops, the carrier gas in the jets was specified to be initially unvitiated by the vapor of the liquid chemical species and the initial temperature of the drops was chosen to be smaller than that of the gas. The mathematical model used in the study was constructed from the conservation equations for the two-phase flow and included complete couplings of mass, momentum, and energy based on thermodynamically self-consistent specification of the enthalpy, internal energy, and latent heat of vaporization of the vapor.
Bellan, Josette↗
Cryo-EM Visualization of Intermolecular π-Electron Interactions within π-Conjugated Peptidic Supramolecular Polymers
The self-assembly of “π-peptides” – molecules with π-electron cores substituted with two or more oligopeptide chains – brings organic electronic function into biologically relevant nanomaterials. π-Peptides assemble into fibrillar nanomaterials as driven by enthalpic peptide-based hydrogen bonding networks and pi-core-based quadrupolar interactions. A large body of spectroscopic, morphological and computational studies informs on the nature of the self-assembly process and the resulting nanostructures, but detailed structural information has remained elusive. Here, inspired by the recent use of cryogenic electron microscopy (cryo-EM) to provide high-resolution structures for synthetic peptide nanomaterials, we present here the use of cryo-EM to offer ca. 3 Å resolution of π-peptide nanomaterial assemblies, visualizing for the first time the nature of the intermolecular π-core electronic interactions responsible for energy transport through these supramolecular materials.
Group theory↗
Band Energy Dependence of Defect Formation in the Topological Semimetal Cd3As2
Cadmium Arsenide (Cd3As2) is a prototypical Dirac semimetal that manifests topological properties in a 3D bulk material. In defect-free Cd3As2, the Fermi level lies at a minimum in the density of states at the Dirac point, but experimentally it forms with excess electron carriers and an elevated EF, thereby masking the topological features. To computationally study the self-doping of Cd3As2, we combine density functional theory (DFT) calculations for defect formation energies with quasi-particle self-consistent GW (QSGW) electronic structure calculations. We demonstrate an innate dependence of the point defect formation energies on carrier concentrations and use the QSGW calculated density of states to extrapolate formation energies to arbitrary electron concentrations. This approach allows the quantitative modeling of thermodynamic defect equilibria in topological semimetals and is used to predict how Cd3As2 growth conditions affect the position of EF relative to the Dirac point.
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
Stress- and interface-compatible red phosphorus anode for high-energy and durable sodium-ion batteries
Sodium-ion battery is a promising candidate for energy storage application, but the absence of high-capacity and low-cost anode materials significantly limit their practical specific energy and cost. Red phosphorus (RP) possesses a high theoretical specific capacity but suffers from large volume change, low electronic conductivity and unstable solid-electrolyte interphase (SEI). Herein, a hierarchical micro/nanostructured antimony-doped RP/carbon anode was developed, which demonstrate extraordinary electrochemical performance with high initial Coulombic efficiency of ~90%, high areal (~1.7 mAh cm-2) capacity together with good cycle stability and rate capability. Combined experimental and computational studies consistently revealed that such a unique structural design can dramatically accommodate the mechanical stress and moreover effectively restrain the undesired decomposition of electrolyte solvents regardless of electrolytes formulation, resulting in superior structural integrity and thin/robust SEI formation during cycling. The present finding has offered an alternative strategy for stress management and interface engineering on high-capacity alloying-based anode materials.
Liu, Xiang↗
How Does Vertical Wind Shear Influence Updraft Characteristics and Hydrometeor Distributions in Supercell Thunderstorms?
Abstract Vertical wind shear is known to affect supercell thunderstorms by displacing updraft hydrometeor mass downshear, thereby facilitating the storms’ longevity. Shear also impacts the size of supercell updrafts, with stronger shear leading to wider, less dilute, and stronger updrafts with likely greater hydrometeor production. To more clearly define the role of shear across different vertical layers on hydrometeor concentrations and displacements relative to supercell updrafts, a suite of idealized numerical model simulations of supercells was conducted. Shear magnitudes were systematically varied across the 0–1, 1–6, and 6–12 km AGL layers, while the thermodynamic environment was held fixed. Simulations show that as shear magnitude increases, especially from 1 to 6 km, updrafts become wider and less dilute with an increase in hydrometeor loading, along with an increase in the low-level precipitation area/rate and total precipitation accumulation. Even with greater updraft hydrometeor loading amid stronger shear, updrafts are more intense in stronger shear simulations due to larger thermal buoyancy owing to wider, less dilute updraft cores. Furthermore, downshear hydrometeor displacements are larger in environments with stronger 1–6-km shear. In contrast, there is relatively less sensitivity of hydrometeor concentrations and displacements to variations in either 0–1- or 6–12-km shear. Results are consistent across free tropospheric relative humidity sensitivity simulations, which show an increase in updraft size and hydrometeor mass with increasing free tropospheric relative humidity owing to a reduction in entrainment-driven dilution for wider updrafts in moister environments. Significance Statement Rotating thunderstorms, known as supercells, are able to persist for multiple hours. One common explanation is that large changes in wind speed and/or direction with height, or shear, transport rain/hail away from supercell updrafts, supporting their maintenance. The strong shear within supercell environments, however, may also lead to greater rail/hail amounts, thereby leading to weaker storms due to this extra mass of water/ice within updrafts. Furthermore, the impact of shear across different height layers on supercell rain/hail characteristics has not been thoroughly investigated. In this study, computer simulations of supercells were conducted to determine that shear occurring between 1 and 6 km above ground level has a large impact on rain/hail distribution in supercells and that stronger shear in this layer leads to wider/stronger supercells with greater rain/hail accumulations at the surface. Additionally, some of the extra mass of water/ice is transported farther away from updrafts due to the stronger environmental storm-relative winds.
Meteorology & Atmospheric Sciences↗
A study on computational fluid dynamics modeling of a refrigerated container for COVID-19 vaccine distribution with experimental validation
A key issue with the distribution of vaccines to prevent COVID-19 is the temperature level required during transport, storage, and distribution. Typical refrigerated transport containers can provide a temperature-controlled environment down to -30 °C. However, the Pfizer vaccine must be carefully transported and stored under a lower temperature between -80 °C and -60 °C. One way to provide the required temperature is to pack the vaccine vials into small packages containing dry ice. Dry ice sublimates from a solid to a gas, which limits the allowable transport duration. This can be mitigated by transporting in a -30 °C refrigerated container. Moreover, because the dry ice will sublimate and thereby release CO 2 gas into the transport container, monitoring the CO 2 concentration within the refrigerated container is also essential. In the present work, a 3D computational fluid dynamics model was developed based on a commercially available refrigerated container and validated with experimental data. The airflow, temperature distribution, and CO 2 concentration within the container were obtained from the simulations. The modeling results can provide guidance on preparing experimental setups, thus saving time and lowering cost, and also provide insight into safety precautions needed to avoid hazardous conditions associated with the release of CO 2 during vaccine distribution.
59 BASIC BIOLOGICAL SCIENCES↗
Experimental and computational kinetics study of the liquid-phase hydrogenation of C=C and C=O bonds
Solvent effects on adsorption equilibrium and reaction kinetics are evaluated for hydrogenation reactions catalyzed by Pd/alumina in a series of different solvents. Three reactants – cyclohexene, benzene and benzaldehyde – and three solvents – n-heptane (HEP), methylcyclohexane (MCHA), decalin (DL) – have been investigated. Kinetic analysis of hydrogenation of cyclohexene reveals that hydrogen adsorbs on different sites from those where cyclohexene and the solvents adsorb; however, the presence of hydrogen on these separate sites affects the heats of adsorption of the hydrocarbons. When the solvent is a weakly interacting linear alkane (HEP), the rate determining step of the reaction is the first hydrogenation of adsorbed cyclohexene. Furthermore, this conclusion is supported by DFT calculations that show a higher enthalpy barrier for the first hydrogenation than for the second, while statistical thermodynamics analysis validates the physical significance of the entropy of adsorption parameters derived from the kinetic fitting of experimental data. By contrast, with solvents such as MCHA and DL, which interact more strongly with the metal surface and compete for active sites with the reactant and the surface intermediate, the rate limiting step seems to shift to the second hydrogenation step.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗