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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Parametric Study of Flow Control Over a Hump Model Using an Unsteady Reynolds- Averaged Navier-Stokes Code

This is an expanded version of a limited-length paper that appeared at the 5th International Symposium on Turbulence and Shear Flow Phenomena by the same authors. A computational study was performed for steady and oscillatory flow control over a hump model with flow separation to assess how well the steady and unsteady Reynolds-averaged Navier-Stokes equations predict trends due to Reynolds number, control magnitude, and control frequency. As demonstrated in earlier studies, the hump model case is useful because it clearly demonstrates a failing in all known turbulence models: they under-predict the turbulent shear stress in the separated region and consequently reattachment occurs too far downstream. In spite of this known failing, three different turbulence models were employed to determine if trends can be captured even though absolute levels are not. Overall the three turbulence models showed very similar trends as experiment for steady suction, but only agreed qualitatively with some of the trends for oscillatory control.

Rumsey, Christopher L.↗
NASA NTRS1993

Driven cavity simulation of turbomachine blade flows with vortex control

This paper presents a computational study of the three-dimensional flows in a rotating cavity with clearance between cavity walls and lid wall. The objectives of this study is to understand the interaction mechanism between tip leakage and blade passage flows and to assess the means to control the flow pattern and pressure losses. The classes of problems addressed include: passage geometry, passage loading including lid velocity and anti-vortex strength, and placement necessary to provide flow control. The computational model is first validated on generic flow problems and then applied to a specific blade passage configuration. Results of parametric studies for secondary flow pattern control are analyzed, and practical means of vortex control are discussed.

Athavale, M. M.↗
DOE OSTI2024

Water–Hydrocarbon Interactions in Anionic Pyrene Monohydrate

Interactions between water and polycyclic aromatic hydrocarbons are essential in many aspects of chemistry, from interstellar and atmospheric processes to interfacial hydrophobicity and wetting phenomena. Despite their growing importance, the intermolecular potentials of the water-hydrocarbon interactions are underdeveloped compared to water-water potentials, and there are similarly few experimental probes that are sensitive to the details of the water-hydrocarbon potential. We present a combined experimental and computational study of anionic pyrene monohydrate, one of the simplest water/hydrocarbon clusters. The action spectrum in the OH region of the mass-selected cluster ion provides a rigorous benchmark for intermolecular potentials and computational methodologies. We identify missing intermolecular interactions and shortcomings in conventional dynamics calculations by comparing experimental data to density functional theory and classical molecular dynamics calculations. Kinetic trapping is prevalent, even for one water molecule and one pyrene molecule, leading to slow equilibration in conventional molecular dynamics calculations, even on nanosecond timescales and at low temperatures (50 K). At constant energy, temperature fluctuations for the pair of molecules are substantial. Immersing the system in a bath of soft spheres and employing parallel tempering alleviates kinetic trapping and dampens temperature fluctuations, bringing the system closer to the thermodynamic limit. With such augmented sampling, a simple, flexible water model reproduces the linewidth and the asymmetric broadening of the symmetric OH stretching mode, which we assign to spectral diffusion. In the OH stretching region, dynamics calculations predict a more intense antisymmetric peak than experiments observe but do not predict the bimodal split symmetric peak that the experiments show. Furthermore, our work suggests that electronic polarization, missing in the empirical force field, is responsible for the first discrepancy and that quantum nuclear effects, captured neither in density functional theory nor in classical dynamics, may be responsible for the second.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Effects of forebody geometry on subsonic boundary-layer stability

As part of an effort to develop computational techniques for design of natural laminar flow fuselages, a computational study was made of the effect of forebody geometry on laminar boundary layer stability on axisymmetric body shapes. The effects of nose radius on the stability of the incompressible laminar boundary layer was computationally investigated using linear stability theory for body length Reynolds numbers representative of small and medium-sized airplanes. The steepness of the pressure gradient and the value of the minimum pressure (both functions of fineness ratio) govern the stability of laminar flow possible on an axisymmetric body at a given Reynolds number. It was found that to keep the laminar boundary layer stable for extended lengths, it is important to have a small nose radius. However, nose shapes with extremely small nose radii produce large pressure peaks at off-design angles of attack and can produce vortices which would adversely affect transition.

Dodbele, Simha S.↗
NASA NTRS2004

Unsteady Aerodynamic Response of a Linear Cascade of Airfoils in Separated Flow

The overall objective of this research program was to investigate methods to modify the leading edge separation region, which could lead to an improvement in aeroelastic stability of advanced airfoil designs. The airfoil section used is representative of current low aspect ratio fan blade tip sections. The experimental potion of this study investigated separated zone boundary layer from removal through suction slots. Suction applied to a cavity in the vicinity of the separation onset point was found to be the most effective location. The computational study looked into the influence of front camber on flutter stability. To assess the influence of the change in airfoil shape on stability the work-per-cycle was evaluated for torsion mode oscillations. It was shown that the front camberline shape can be an important factor for stabilizing the predicted work-per-cycle and reducing the predicted extent of the separation zone. In addition, data analysis procedures are discussed for reducing data acquired in experiments that involve periodic unsteady data. This work was conducted in support of experiments being conducted in the NASA Glenn Research Center Transonic Flutter Cascade. The spectral block averaging method is presented. This method is shown to be able to account for variations in airfoil oscillation frequency that can occur in experiments that force oscillate the airfoils to simulate flutter.

Capece, Vincent R.↗
NASA NTRS2012

Computational Modeling of Micro-Crack Induced Attenuation in CFRP Composites

A computational study is performed to determine the contribution to ultrasound attenuation in carbon fiber reinforced polymer composite laminates of linear elastic scattering by matrix micro-cracking. Multiple scattering approximations are benchmarked against exact computational approaches. Results support linear scattering as the source of observed increased attenuation in the presence of micro-cracking.

Roberts, R. A.↗
NASA NTRS1989

Computations of turbulent evaporating sprays

A computational study of turbulent evaporating sprays is reported. The major focus is to examine the sensitivity of the vaporization behavior of turbulent sprays to the transient liquid-phase processes. Three models considered to represent these processes are the thin skin, infinite diffusion, and diffusion limit models. Favre-averaged equations with k-epsilon-g turbulence model are employed for the gas phase. The Lagrangian approach with a stochastic separated flow method is used for the liquid phase where the effects of gas turbulence on droplet trajectories and interphase transport rates are considered using random-walk computations. Also the variable-property effects are considered in detail. Results indicate that, depending upon the boiling temperature and heat of vaporization of the fuel considered, the vaporization behavior of turbulent sprays may be quite sensitive to the modeling of transient liquid-phase processes. Thus, it is important that for most hydrocarbon fuels these processes be adequately represented in any comprehensive spray computations. The present results also provide further support to the conclusions of earlier studies which have been based on simplified spray configurations.

Aggarwal, S. K.↗
DOE OSTI2024

Reductive Elimination From Tetra‐Alkyl Cuprates [Me n Cu(CF 3 ) 4− n ] − ( n =0–4): Beyond Simple Oxidation States

Abstract In recent years, the electronic structures of organocuprates in general and the complex [Cu(CF 3 ) 4 ] − in particular have attracted significant interest. A possible key indicator in this context is the reactivity of these species. Nonetheless, this aspect has received only limited attention. Here, we systematically study the series of tetra‐alkyl cuprates [Me n Cu(CF 3 ) 4− n ] − and their unimolecular reactivity in the gas phase, which includes concerted formal reductive eliminations as well as radical losses. Through computational studies, we characterize the electronic structures of the complexes and show how these are connected to their reactivity. We find that all [Me n Cu(CF 3 ) 4− n ] − ions feature inverted ligand fields and that the distinct reactivity patterns of the individual complexes arise from the interplay of different effects.

Zimmer, Bastian↗
DOE OSTI2025

Electrocatalytic Ammonia Oxidation by Pyridyl-Substituted Ferrocenes

Ammonia (NH 3 ) is a promising carbon-free fuel when prepared from sustainable resources. First-row transition metal electrocatalysts for ammonia oxidation are an enabling technology for sustainable energy production. We describe electrocatalytic ammonia oxidation using robust molecular complexes based on Earth-abundant iron. Electrochemical studies of ferrocenes with covalently attached pyridine arms reveal facile ammonia oxidation in DMSO (2.4 M NH 3 ) with modest overpotentials (η = 770–820 mV) and turnover frequencies (125–560 h –1 ). Experimental and computational studies indicate that the pendant pyridyl base serves as an H-bond acceptor with an N–H bond of ammonia that transfers a proton to the pyridine following oxidation by the attached ferrocenium moiety in a proton-coupled electron transfer (PCET) step. This generates an amidyl (•NH 2 ) radical stabilized via H-bonding to a pendant pyridinium moiety that rapidly dimerizes to hydrazine (H 2 N–NH 2 ), which is easily oxidized to nitrogen (N 2 ) at the glassy carbon working electrode. This report identifies a general strategy to oxidize ammonia via H-bonding to a base (B:), thereby activating [B···H-NH 2 ] toward PCET by a proximal oxidant to form [BH···NH 2 ] +/• radical cations, which are susceptible to dimerization to form easily oxidized hydrazine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The electron affinity of the uranium atom

The results of a combined experimental and computational study of the uranium atom are presented with the aim of determining its electron affinity. Experimentally, the electron affinity of uranium was measured via negative ion photoelectron spectroscopy of the uranium atomic anion, U – . Computationally, the electron affinities of both thorium and uranium were calculated by conducting relativistic coupled-cluster and multi-reference configuration interaction calculations. The experimentally determined value of the electron affinity of the uranium atom was determined to be 0.309 ± 0.025 eV. The computationally predicted electron affinity of uranium based on composite coupled cluster calculations and full four-component spin–orbit coupling was found to be 0.232 eV. Predominately due to a better convergence of the coupled cluster sequence for Th and Th – , the final calculated electron affinity of Th, 0.565 eV, was in much better agreement with the accurate experimental value of 0.608 eV. In both scenarios, the ground state of the anion corresponds to electron attachment to the 6d orbital.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Pressure induced modification of electronic and magnetic properties of MnCrNbAl and MnCrTaAl

Spin-gapless semiconductor (SGS) is a new class of material that has been studied recently for potential applications in spintronics. This material behaves as an insulator for one spin channel, and as a gapless semiconductor for the opposite spin. In this work, we present results of a computational study of two quaternary Heusler alloys, MnCrNbAl and MnCrTaAl that have been recently reported to exhibit spin-gapless semiconducting electronic structure. In particular, using density functional calculations we analyze the effect of external pressure on electronic and magnetic properties of these compounds. It is shown that while these two alloys exhibit nearly SGS behavior at optimal lattice constants and at negative pressure (expansion), they are half-metals at equilibrium, and magnetic semiconductors at larger lattice constant. At the same time, reduction of the unit cell volume has a detrimental effect on electronic properties of these materials, by modifying the exchange splitting of their electronic structure and ultimately destroying their half-metallic/semiconducting behavior. Thus, our results indicate that both MnCrNbAl and MnCrTaAl may be attractive for practical device applications in spin-based electronics, but a potential compression of the unit cell volume (e.g. in thin-film applications) should be avoided.

Materials Science↗
DOE OSTI2024

Structural insights into the unexpected agonism of tetracyclic antidepressants at serotonin receptors 5-HT 1e R and 5-HT 1F R

Serotonin [5-hydroxytryptamine (5-HT)] acts via 13 different receptors in humans. Of these receptor subtypes, all but 5-HT 1e R have confirmed roles in native tissue and are validated drug targets. Despite 5-HT 1e R’s therapeutic potential and plausible druggability, the mechanisms of its activation remain elusive. To illuminate 5-HT 1e R’s pharmacology in relation to the highly homologous 5-HT 1F R, we screened a library of aminergic receptor ligands at both receptors and observe 5-HT 1e R/5-HT 1F R agonism by multicyclic drugs described as pan-antagonists at 5-HT receptors. Potent agonism by tetracyclic antidepressants mianserin, setiptiline, and mirtazapine suggests a mechanism for their clinically observed antimigraine properties. Using cryo-EM and mutagenesis studies, we uncover and characterize unique agonist-like binding poses of mianserin and setiptiline at 5-HT 1e R distinct from similar drug scaffolds in inactive-state 5-HTR structures. Together with computational studies, our data suggest that these binding poses alongside receptor-specific allosteric coupling in 5-HT 1e R and 5-HT 1F R contribute to the agonist activity of these antidepressants.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1985

Ignition and Flame Spread Above Liquid Fuel Pools

Phenomena of ignition and flame spread above liquid fuel pools are studied and factors that can improve fire safety are determined. Dominant mechanisms for convective heat transfer and impact on ignition and flame spread above liquid fuel pools will be determined from these efforts. The approach is: (1) analytical and computational studies to evaluate scaling factors; (2) experimental design, development, and operation in laboratory at Earth's gravity; (3) experimental design for drop towers at NASA Lewis Research Center; (4) development and operation of drop tower experiments together with NASA Lewis Research personnel and; (5) develop recommendations for Lear Jet and/or Space Shuttle experiments. Through this research, a mathematical model of two-phase systems is formulated and is being coded for the computer.

Sirignano, W. A.↗
DOE OSTI2023

A new approach for simulating inhomogeneous chemical kinetics

Abstract In this paper, inhomogeneous chemical kinetics are simulated by describing the concentrations of interacting chemical species by a linear expansion of basis functions in such a manner that the coupled reaction and diffusion processes are propagated through time efficiently by tailor-made numerical methods. The approach is illustrated through modelling $$\alpha$$ α - and $$\gamma$$ γ -radiolysis in thin layers of water and at their solid interfaces from the start of the chemical phase until equilibrium was established. The method’s efficiency is such that hundreds of such systems can be modelled in a few hours using a single core of a typical laptop, allowing the investigation of the effects of the underlying parameter space. Illustrative calculations showing the effects of changing dose-rate and water-layer thickness are presented. Other simulations are presented which show the approach’s capability to solve problems with spherical symmetry (an approximation to an isolated radiolytic spur), where the hollowing out of an initial Gaussian distribution is observed, in line with previous calculations. These illustrative simulations show the generality and the computational efficiency of this approach to solving reaction-diffusion problems. Furthermore, these example simulations illustrate the method’s suitability for simulating solid-fluid interfaces, which have received a lot of experimental attention in contrast to the lack of computational studies.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

Computation of convective flow with gravity modulation in rectangular cavities

In this work, a computational study is presented for the investigation of gravity modulation (g-jitter) effects in thermally driven cavity flows at terrestrial and microgravity environments. The two-dimensional, time-dependent Navier-Stokes equations are numerically integrated by a time-split method using direct matrix solvers. Computations at terrestrial gravity are utilized to assess the effects of adiabatic side-wall boundary conditions as well as the full nonlinearity of the governing equations on the sinusoidally forced Benard problem studied by Gresho and Sani. The low-g calculations focus on the establishment of critical frequency ranges and consider the effects of modulation direction and randomness. The applicability of linear analysis in the excitable frequency range at low g is also discussed.

Biringen, S.↗
NASA NTRS2010

CFD Assessment of Aerodynamic Degradation of a Subsonic Transport Due to Airframe Damage

A computational study is presented to assess the utility of two NASA unstructured Navier-Stokes flow solvers for capturing the degradation in static stability and aerodynamic performance of a NASA General Transport Model (GTM) due to airframe damage. The approach is to correlate computational results with a substantial subset of experimental data for the GTM undergoing progressive losses to the wing, vertical tail, and horizontal tail components. The ultimate goal is to advance the probability of inserting computational data into the creation of advanced flight simulation models of damaged subsonic aircraft in order to improve pilot training. Results presented in this paper demonstrate good correlations with slope-derived quantities, such as pitch static margin and static directional stability, and incremental rolling moment due to wing damage. This study further demonstrates that high fidelity Navier-Stokes flow solvers could augment flight simulation models with additional aerodynamic data for various airframe damage scenarios.

Frink, Neal T.↗
DOE OSTI2025

Study of self-assembly behavior and ionic conductivity of conjugated liquid crystals with T-shaped facial-polyphilic structure

The unique self-assembly of liquid crystals (LCs), combined with their potential application as organic semiconductors, has become a focus of recent research. Here, a joint experimental and computational study of the self-assembly and ionic conduction was carried out on a series of T-shaped conjugated LCs consisting of three incompatible components. By extending the EOn side-chain length, several experimental evaluations confirmed a decrease of the order-disorder transition temperature, while coarse-grained simulations revealed a structural evolution from a smectic phase to a columnar phase. Ionic conductivity of these molecules was achieved by adding Li salt, leading to a maximum conductivity of 1.1 × 10 −3 siemens per centimeter observed at 120°C. All-atom simulations were performed to examine the Li-ion solvation environment and to evaluate the intrachain and interchain Li-ion hopping mechanisms. The molecule with a long EOn side chain was found to generate a densely distributed network of Li-ion solvation sites, which can facilitate effective interchain hopping to promote ion transport.

Liu, Ziwei [Cornell Univ., Ithaca, NY (United Stat↗
NASA NTRS1995

Analysis of Aerothermal Heating Over Reusable Single-Stage to Orbit Vehicles

Using the General Aerodynamic Simulation Program (GASP) with finite-rate surface catalysis and radiative equilibrium surface temperature conditions, a computational study has been conducted to predict three-dimensional aero-convective heating over the proposed reusable single-stage to orbit vehicles. The solutions for three basic classes of usable single-stage-to-orbit vehicles, including wing body, lifting body and vertical lander, are presented and compared to provide information for vehicle design. The free stream conditions used in this study occur at an altitude of 57.5 km, ambient density of 4.129e-4 kg/cubic m, and velocity of 4,849 m/s. The convective heating over the vehicle surface in both laminar and turbulent flow regimes were computed. The Baldwin-Lomax algebraic model with a modified van Driest damping factor was applied in the turbulent flow calculations. A bifurcation model which guarantees the conservation of mass diffusive fluxes was adopted to account for the multi-species mass diffusion. The effects of turbulence and surface catalysis on the surface heating are discussed in detail The solutions indicate the degree of oxygen dissociation over the leeward side is sensitive to the shape of vehicle body. Predicted convective heating over the entire surface of lifting body is strongly affected by the presence of surface catalysis. For wing body and vertical lander, the surface catalysis effect does not appear to be important in the far downstream region, and turbulence is the dominant effect on the heating prediction in this region.

Chen, Y. K.↗