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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Computational study of transition front on a swept wing leading-edge model

The e(N) method is employed with Navier-Stokes calculations to study 3D supersonic boundary layers at the leading-edge region of swept wings with attention given to the conditions for linear stability. Mean-flow profiles are computed as solutions to the Navier-Stokes equations, and the e(N) method is used to identify the onset of the transition. Specific treatment is given to the identification of parameters which affect the transition such as free-stream Reynolds number, wall cooling, and boundary-layer suction levels. The boundary layer can be stabilized to below N=10 levels in all locations by utilizing distributed suction, and enhanced stabilization can also be achieved by employing wall cooling and reduced free-stream Reynolds numbers. This study presents key calculations for corresponding experimental investigations by shedding light on requirements for test conditions and measurement requirements.

Iyer, Venkit↗
DOE OSTI2024

Forecasting high-dimensional spatio-temporal systems from sparse measurements

This paper introduces a new neural network architecture designed to forecast high-dimensional spatio-temporal data using only sparse measurements. The architecture uses a two-stage end-to-end framework that combines neural ordinary differential equations (NODEs) with vision transformers. Initially, our approach models the underlying dynamics of complex systems within a low-dimensional space; and then it reconstructs the corresponding high-dimensional spatial fields. Many traditional methods involve decoding high-dimensional spatial fields before modeling the dynamics, while some other methods use an encoder to transition from high-dimensional observations to a latent space for dynamic modeling. In contrast, our approach directly uses sparse measurements to model the dynamics, bypassing the need for an encoder. This direct approach simplifies the modeling process, reduces computational complexity, and enhances the efficiency and scalability of the method for large datasets. We demonstrate the effectiveness of our framework through applications to various spatio-temporal systems, including fluid flows and global weather patterns. Although sparse measurements have limitations, our experiments reveal that they are sufficient to forecast system dynamics accurately over long time horizons. Our results also indicate that the performance of our proposed method remains robust across different sensor placement strategies, with further improvements as the number of sensors increases. This robustness underscores the flexibility of our architecture, particularly in real-world scenarios where sensor data is often sparse and unevenly distributed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Construction of MoS 2 /NiS 2 heterostructure with fast interfacial reaction kinetics for ultrafast sodium storage

Constructing heterostructure is a valid method to reinforcing sodium storage performance of transition metal chalcogenides materials. Herein, a simple, safe and controllable one step hydrothermal method is proposed to synthesize MoS 2 /NiS 2 heterostructure. Due to the difference in band gaps and work functions of MoS 2 and NiS 2 , the charges are redistributed at the MoS 2 /NiS 2 heterointerfaces, thereby accelerating the migration of electrons and Na + . The heterointerfaces provide extra active sites for storing Na + , thus increasing the sodium storage capacity of the heterostructure. Furthermore, the distinct redox potentials of NiS 2 and MoS 2 promote the structural stability of MoS 2 /NiS 2 heterostructure during the electrochemical reaction processes. Consequently, the obtained MoS 2 /NiS 2 heterostructure exhibits superior rate properties (339.4 mAh g –1 at 10 A g –1 ) and ultra-stable cycling stability (480.5 mAh g –1 after 350 cycles at 1 A g –1 ). Finally, this paper presents a valid strategy for creating heterostructure anodes with excellent sodium storage properties.

25 ENERGY STORAGE↗
NASA NTRS1993

A global/local analysis method for treating details in structural design

A method for analyzing global/local behavior of plate and shell structures is described. In this approach, a detailed finite element model of the local region is incorporated within a coarser global finite element model. The local model need not be nodally compatible (i.e., need not have a one-to-one nodal correspondence) with the global model at their common boundary; therefore, the two models may be constructed independently. The nodal incompatibility of the models is accounted for by introducing appropriate constraint conditions into the potential energy in a hybrid variational formulation. The primary advantage of this method is that the need for transition modeling between global and local models is eliminated. Eliminating transition modeling has two benefits. First, modeling efforts are reduced since tedious and complex transitioning need not be performed. Second, errors due to the mesh distortion, often unavoidable in mesh transitioning, are minimized by avoiding distorted elements beyond what is needed to represent the geometry of the component. The method is applied reduced to a plate loaded in tension and transverse bending. The plate has a central hole, and various hole sixes and shapes are studied. The method is also applied to a composite laminated fuselage panel with a crack emanating from a window in the panel. While this method is applied herein to global/local problems, it is also applicable to the coupled analysis of independently modeled components as well as adaptive refinement.

Aminpour, Mohammad A.↗
DOE OSTI2025

CpFe(CO) 2 Radical Generated from Dinuclear [CpFe(CO) 2 ] 2 and Mononuclear (Cp)(CO) 2 Fe(H): Density Functional Theory Is Accurate for One, But Not Both

Density functional theory (DFT) methods remain the most practical approach to calculating properties and reaction mechanisms of transition metal complexes. While the accuracy of DFT methods has been evaluated for some properties of mononuclear organometallic complexes there has been a general lack of evaluation for dinuclear organometallic complexes, in particular bonding changes related to reaction mechanisms. Here, this work evaluated DFT and coupled cluster methods for the accuracy of calculating the CpFe(CO) 2 radical (Fp•) generated from dinuclear [CpFe(CO) 2 ] 2 (Fp 2 ) and mononuclear [(Cp)(CO) 2 Fe(H)] (Fp-H). This transition metal radical fragment was evaluated because dinuclear complexes built with it have recently shown a variety of unique reactions but has proven challenging to accurately calculate with DFT methods. Here we show that DFT methods provide a surprising wide range of fragmentation energies for Fp 2 and lower and mid rung DFT methods as well as DLPNO–CCSD(T) perform well for this dissociation energy. The highest rung double-hybrid methods have a large range in the Fp 2 dissociation energy, and the energy greatly depends on the amount of MP2 correlation energy included. For generating Fp• from Fp-H the lower and mid rung methods that worked well for Fp 2 showed significant error. Double-hybrid methods unfortunately are only accurate for the Fe–H bond if they are very inaccurate for the Fp 2 dissociation energy. While DLPNO–CCSD(T) is not perfect, and not close to chemically accurate for the Fe–H bond, it does provide reasonable accuracy for both Fp 2 and Fp-H dissociation energies.

density functional theory↗
NASA NTRS1984

On the extension of the MCSCF/CI method

Research conducted during this period was focused on two main areas: (1) bonding in transition metal oxides; and (2) adsorption of CO on Al and Ni. In both of these theoretical studies a major interest was to obtain a better understanding of the nature of the bonding in transition metal containing systems. The studies used self consistent field (SCF), multi-configuration self cosistent field (MCSCF) and configuration interaction (CI) methods in the treatment of the transition metal oxides and only the SCF method in the adsorption studies. The reports of three principle investigators who contributed to this work during the tenure of the project are presented along with associated published papers.

Bauschlicher, C., Jr.↗
DOE OSTI2025

On the bulk compaction of brittle granular materials, Part III: Brittle‐to‐ductile transition and yield strength

A new and simple method is presented that enables the estimation of the yield strength (σ y ) of brittle materials (e.g., ceramics, glasses). It results from the combination of sufficiently high-stress compaction of their granular form, postmortem analysis of the crushed particles to identify the critical particle size corresponding to their brittle-to-ductile transition, and the use of a developed and simple analytical expression. Here, this method was an outcome from Part I of this three-paper series. To execute it, a granular brittle material is compacted to a sufficiently high stress, whereby the acting comminution produces both a fraction of particles having a sufficiently small size formed by ductile or plastic-like deformation and a remaining fraction of larger particles formed from brittle fracture. Postmortem microscopy is then used to identify the smallest particle size whose morphology indicates it formed from brittle fracture (d B2D ). The brittle material's σ y can then be estimated using a combination of the d B2D , Kendall's and Griffith's theories, a priori knowledge of the material's fracture toughness (K Ic ), and a fracture mechanics shape factor constant (Y) using σ y = √((32 π K Ic 2 )/(3 Y 2 d B2D )). The method's development and its use to estimate σ y for several vitreous silicates, α-quartzes, and NaCl are provided.

Compaction↗
NASA NTRS1990

Design of laminar flow bodies in compressible flow

An optimization method was developed to design axisymmetric body shapes such as fuselages, nacelles, and external fuel tanks with increased transition Reynolds numbers in subsonic compressible flow. The method involves a constraint minimization procedure coupled with analysis of the inviscid and viscous flow regions, and linear stability analysis of the compressible boundary-layer. Boundary-layer transition is predicted by a 'hybrid' transition criterion based on Granville's transition criterion and a criterion using linear stability theory coupled with the e(sup n)-method. A tiptank of a business jet is used as an example to illustrate that the method can be utilized to design an axisymmetric body shape with extensive natural laminar flow. On the original tiptank boundary layer transition is predicted to occur at a transition Reynolds number of 6.04 x 10 6 on the original tiptank. On the designed body shape a transition Reynolds number of 7.22 x 10 6 is predicted using compressible linear stability theory coupled with e n -method.

Simha S. Dodbele↗
NASA NTRS2017

The Effect of Laminar Flow on Rotor Hover Performance

The topic of laminar flow effects on hover performance is introduced with respect to some historical efforts where laminar flow was either measured or attempted. An analysis method is outlined using combined blade element, momentum method coupled to an airfoil analysis method, which includes the full e(sup N) transition model. The analysis results compared well with the measured hover performance including the measured location of transition on both the upper and lower blade surfaces. The analysis method is then used to understand the upper limits of hover efficiency as a function of disk loading. The impact of laminar flow is higher at low disk loading, but significant improvement in terms of power loading appears possible even up to high disk loading approaching 20 ps f. A optimum planform design equation is derived for cases of zero profile drag and finite drag levels. These results are intended to be a guide for design studies and as a benchmark to compare higher fidelity analysis results. The details of the analysis method are given to enable other researchers to use the same approach for comparison to other approaches.

Overmeyer, Austin D.↗
NASA NTRS2019

Computational Fluid Dynamics Methods Used in the Development of the Space Launch System Liftoff and Transition Lineloads Databases

The objective of this paper is to document the reasoning and trade studies that supported the selection of appropriate tools for constructing aerodynamic lineload databases for the Liftoff and Transition phases of flight for launch vehicles. These decisions were made amid the maturation of an evolving workflow for generating databases on variants of the Space Launch System launch vehicle, with most being based on results from brief developmental studies performed in response to specific, unforeseen challenges that were encountered in analyzing a given configuration. This report is intended to provide a summary of the results and the decision-making processes chronologically over the design cycles of various configurations, starting with isolated free-air bodies for the Block 1 Crew, then the Block 1B Crew and Cargo configurations, and most recently the Block 1B Crew configuration in proximity to the launch tower. The results from these analyses led to the selection of the CREATE-AV Kestrel flowsolver for simulating these problems. The need to accurately capture the expected leeward-wake flow field characteristics required the use of Delayed Detached Eddy Simulation (DDES) method, for which the vorticity magnitude was employed as the solution Adaptive Mesh Refinement (AMR) function over the off-body Cartesian grid region. In addition, the Spalart-Allmaras (SA) model is used to account for the flow turbulence effects.

Ratnayake, Nalin A.↗
NASA NTRS1987

Advances in flow visualization using liquid-crystal coatings

This paper discusses a new four-part mixing method for visualizing boundary layer flows, including transitions, separation, and shock locations, by the use of liquid-crystal coatings. The method controls the event temperature and color-play bandwidth best suited to specific experimental conditions, and is easily learned. The method is applicable almost throughout the altitude and speed ranges for subsonic aircraft flight envelopes, and is also applicable to supersonic flow visualization and for general use in high- and low-speed wind tunnel and water tunnel testing.

Holmes, Bruce J.↗
NASA NTRSDate not supplied

Mesh Deformation Boundary Conditions for Three-Dimensional Ablation Solvers

A method for determining boundary node displacements for three-dimensional ablation solvers is developed. The approach is applicable to a wide range of mesh motion algorithms used to determine internal node displacements. The method leverages radial basis functions to analytically define the geometry to which the boundary nodes should be constrained. Constrained optimization, elasticity, and spring analogy solvers are utilized to redistribute the nodes on the evolved geometry surface while maintaining mesh quality. The method is implemented in the CHarring Ablator Response (CHAR) code, and a realistic demonstration case is presented on the Boundary Layer Transition (BOLT) flight experiment configuration. The method is shown to be robust for highly-curved geometries with large domain deformations.

Adam J Amar↗
NASA NTRS2006

Electron Impact Excitation of Forbidden and Allowed Transitions in O(II)

The B-spline R-matrix method is used to investigate the electron impact excitation of forbidden and allowed transitions in singly ionized oxygen. The relativistic effects have been incorporated in the Breit-Pauli Hamiltonian. Flexible non-orthogonal sets of radial functions are used to obtain accurate target description and to represent the scattering functions. The 47 fine-structure levels of the 2s(sup 2)2p(sup 3), 2s2p(sup 4), 2s(sup 2)2p(sup 2)3s, 2s(sup 2)2p(sup 2)3p and 2s(sup 2)2p(sup 2)3d configurations have been included in the scattering calculation. A calculation with 62 levels in the close-coupling expansion using the Breit-Pauli R-matrix (BPRM) method with orthogonal radial functions has also been carried out to check electron correlation, relativistic and channel coupling effects. The present results are in good agreement with the previous 16-level BPRM calculation by Montenegro et a1 (2006 J. Phys. B: At. Mol. Opt. Phys. 39 1863-77) for the forbidden transitions, but differ from the 21-level BPRM calculation by McLaughlin and Bell (1998 J. Phys. B: At. Mol. Opt. Phys. 31 4317-29). Our cross sections for the first forbidden (sup 4)S(sup o)-(sup 2)D(sup o)and resonance (sup 4)S(sup o)-2s(sup 2)p(sup 4) (sup 4)P transitions are in reasonably good agreement with the electron energy-loss and merged-beams experiment.

Tayal, S. S.↗
NASA NTRS2016

Observation of the Spectrally Invariant Properties of Clouds in Cloudy-to-Clear Transition Zones During the MAGIC Field Campaign

We use the spectrally invariant method to study the variability of cloud optical thickness τau and droplet effective radius r(sub eff) in transition zones (between the cloudy and clear sky columns) observed from Solar Spectral Flux Radiometer (SSFR) and Shortwave Array Spectroradiometer-Zenith (SASZe) during the Marine ARM GPCI Investigation of Clouds (MAGIC) field campaign. The measurements from the SSFR and the SASZe are different, however inter-instrument differences of self-normalized measurements (divided by their own spectra at a fixed time) are small. The spectrally invariant method approximates the spectra in the cloud transition zone as a linear combination of definitely clear and cloudy spectra, where the coefficients, slope and intercept, characterize the spectrally invariant properties of the transition zone. Simulation results from the SBDART (Santa Barbara DISORT Atmospheric Radiative Transfer) model demonstrate that (1) the slope of the visible band is positively correlated with the cloud optical thickness τ while the intercept of the near-infrared band has high negative correlation with the cloud drop effective radius r(sub eff)even without the exact knowledge of τau; (2) the above relations hold for all Solar Zenith Angle (SZA) and for cloud-contaminated skies. In observations using redundant measurements from SSFR and SASZe, we find that during cloudy-to-clear transitions, (a) the slopes of the visible band decrease, and (b) the intercepts of the near-infrared band remain almost constant near cloud edges. The findings in simulations and observations suggest that, while the optical thickness decreases during the cloudy-to-clear transition, the cloud drop effective radius does not change when cloud edges are approached. These results support the hypothesis that inhomogeneous mixing dominates near cloud edges in the studied cases.

spectral invariance↗
NASA NTRS1976

Radiative lifetimes and transition probabilities for electric-dipole delta n equals zero transitions in highly stripped sulfur ions

The beam-foil time-of-flight method has been used to investigate radiative lifetimes and transition rates involving allowed intrashell transitions within the L shell of highly ionized sulfur. The results for these transitions, which can be particularly correlation-sensitive, are compared with current calculations based upon multiconfigurational models.

Pegg, D. J.↗
DOE OSTI2025

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

Microkinetic models for catalytic systems require estimation of many thermodynamic and kinetic parameters that can be calculated for isolated species and transition states using ab initio methods. However, the presence of nearby coadsorbates on the surface can dramatically alter these thermodynamic and kinetic parameters causing them to be dependent on species coverage fractions. As there are combinatorially many coadsorbed configurations on the surface, computing the coverage dependence of these parameters is far less straightforward. We present a framework for generating and applying machine learning models to predict coverage-dependent parameters for microkinetic models. Our toolkit enables automatic calculation and evaluation of coadsorbed configurations allowing us to sample 2,000 coadsorbed adsorbates and transition states (TSs) for a diverse set of 9 reactions on Cu(111), a challenging surface, with four possible coadsorbates. This dataset was then used to train subgraph isomorphic decision trees (SIDTs) to predict the stability and association energy of configurations. We were able to achieve mean absolute errors (MAEs) of 0.106 eV on adsorbates, 0.172 eV on TSs, and due to natural error cancellation in SIDTs for relative properties, 0.130 eV on reaction energies and 0.180 eV on activation barriers. In conclusion, we describe how to use these models to predict coverage-dependent corrections for adsorbates and TSs and demonstrate on H*, HO*, and O* comparing the generated SIDT model with an iteratively refined version.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

ARM shortwave spectrometers to study the clear-cloud transition zone and mixing processes

The proposed research is a collaborative effort between NASA/Goddard Space Flight Center and the Hebrew University of Jerusalem. While the NASA team focused on analyzing ground-based hyper-spectral radiance observations to understand cloud edge properties and their connection to mixing processes, the Hebrew University team tackled the problem through cloud modeling activities. By approximating the shortwave spectra in the cloud-clear transition zone as a linear combination of purely clear and purely cloudy spectra we can characterize the variations of cloud optical thickness and cloud droplet effective radius in the transition zone. When applying this method to the measurements of a ground-based shortwave spectroradiometer at the ARM’s SGP site, representing continental conditions, and MAGIC field campaign between Log Angeles, California and Honolulu, Hawaii, representing maritime scenarios, we found that cloud optical depth consistently decreases in both cases, but droplet size decreases much more substantially for the continental regime, suggesting different mixing processes for the continental and maritime conditions. The investigation and measurements of radiation clouds were coupled with a unique cloud modeling. A novel spectral bin microphysics was developed and implemented to the System of Atmospheric Modeling (SAM). In order to resolve cloud transition zones with high spatial gradients of microphysical variables a unique high resolution (10 m) was used in simulations. The model calculates droplet size distributions in each grid point. The model output was transferred to the NASA/GSFC team for utilization in radiative calculations and testing of both radiative algorithm and model representation.

54 ENVIRONMENTAL SCIENCES↗