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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Lamination of organic solar cells and organic light emitting devices: Models and experiments

In this paper, a combined experimental, computational, and analytical approach is used to provide new insights into the lamination of organic solar cells and light emitting devices at macro- and micro-scales. First, the effects of applied lamination force (on contact between the laminated layers) are studied. The crack driving forces associated with the interfacial cracks (at the bi-material interfaces) are estimated along with the critical interfacial crack driving forces associated with the separation of thin films, after layer transfer. The conditions for successful lamination are predicted using a combination of experiments and computational models. Guidelines are developed for the lamination of low-cost organic electronic structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Mechanisms and models of the turbulent boundary layers at transcritical conditions

Computational models for high-pressure transcritical turbulence in wall-modeled large-eddy simulation typically rely on wall-function models to overcome the need for resolving the boundary layer structures. However, the mechanisms and models of turbulent boundary layer at transcritical conditions remain poorly understood since the near-wall flow and heat transfer are significantly affected by the enhanced fluctuations and steep gradients in thermodynamic properties. Here, to address this issue, we study the mechanisms of transcritical turbulent boundary layers and wall-attached models at transcritical conditions. It is shown that the real-fluid variable-property effects are associated with the coupling between the near-wall cycle and the wall-normal coherent motions in the outer layer, resulting in the amplification of turbulent energy in the outer layer and noticeable energy transfer between the log-layer and the outer layer; hence, turbulence in the log-layer is modulated by the outer layer. Based on this underlying physical principle, we propose the characteristic velocity and length scales for the attached eddy at transcritical conditions, and extend the attached eddy model to transcritical turbulent boundary layers by introducing a mixed scaling that incorporates both inner and outer scalings. We show that the new characteristic scales and extended attached-eddy model perform well in characterizing the structures in transcritical turbulent boundary layers.

Li, Fangbo↗
NASA NTRS1977

Dynamic modeling of spacecraft in a collisionless plasma

A new computational model is described which can simulate the charging of complex geometrical objects in three dimensions. Two sample calculations are presented. In the first problem, the capacitance to infinity of a complex object similar to a satellite with solar array paddles is calculated. The second problem concerns the dynamical charging of a conducting cube partially covered with a thin dielectric film. In this calculation, the photoemission results in differential charging of the object.

Katz, I.↗
NASA NTRS1981

Modelling of polymer photodegradation for solar cell modules

A computer model including an integration routine was developed and demonstrated to simulate, in principle, the chemical changes which may occur in the photooxidation of hydrocarbons, using as input data a set of elementary reactions, corresponding rate constants and appropriate starting conditions. Application of this model to the photooxidation of pottant and plastic materials used in the LSA module designs provides a reliable predictive capability regarding the useful lifetime of these materials. An earlier mechanism consisting of 46 reactions was simplified considerably by reducing the number of formal termination steps since it became apparent that the major termination process goes via the peroxy radicals. In addition, new reactions of oxygen with acryl radicals (from Norrish type I) to form peracids, which then decompose to form carbon dioxide are included.

Somersall, A. C.↗
NASA NTRS1986

An introduction to three-dimensional climate modeling

The development and use of three-dimensional computer models of the earth's climate are discussed. The processes and interactions of the atmosphere, oceans, and sea ice are examined. The basic theory of climate simulation which includes the fundamental equations, models, and numerical techniques for simulating the atmosphere, oceans, and sea ice is described. Simulated wind, temperature, precipitation, ocean current, and sea ice distribution data are presented and compared to observational data. The responses of the climate to various environmental changes, such as variations in solar output or increases in atmospheric carbon dioxide, are modeled. Future developments in climate modeling are considered. Information is also provided on the derivation of the energy equation, the finite difference barotropic forecast model, the spectral transform technique, and the finite difference shallow water waved equation model.

Washington, W. M.↗
NASA NTRS1993

Model of spacecraft atomic oxygen and solar exposure microenvironments

Computer models of environmental conditions in Earth orbit are needed for the following reasons: (1) derivation of material performance parameters from orbital test data, (2) evaluation of spacecraft hardware designs, (3) prediction of material service life, and (4) scheduling spacecraft maintenance. To meet these needs, Boeing has developed programs for modeling atomic oxygen (AO) and solar radiation exposures. The model allows determination of AO and solar ultraviolet (UV) radiation exposures for spacecraft surfaces (1) in arbitrary orientations with respect to the direction of spacecraft motion, (2) overall ranges of solar conditions, and (3) for any mission duration. The models have been successfully applied to prediction of experiment environments on the Long Duration Exposure Facility (LDEF) and for analysis of selected hardware designs for deployment on other spacecraft. The work on these models has been reported at previous LDEF conferences. Since publication of these reports, a revision has been made to the AO calculation for LDEF, and further work has been done on the microenvironments model for solar exposure.

Bourassa, R. J.↗
NASA NTRS2000

Friction Stir Weld Modeling at MSFC: Kinematics

A "merry-go-round" computation model makes it easier to visualize how tracer experiments of varied sorts (chemical, shot, wire) are consistent with a "moving plug model" of flow around the friction stir welding pin-tool. The moving plug model comprises a twofold flow: 1. a primary rotation of a plug of metal with the tool, which moves metal around the tool by wiping it on and off the plug, and 2. a secondary, relatively slow circulation induced by the threads on the tool resembling a circular vortex ring around the tool.

Nunes, Arthur C., Jr.↗
NASA NTRS2001

Modeling Jupiter's synchrotron radiation

We have constructed a computer model to simulate synchrotron emission from relativistic electrons trapped in Jupiter's magnetic field.

Synchrotron emmission magnetic field↗
NASA NTRS2012

Multiscale Modeling of UHTC: Thermal Conductivity

We are developing a multiscale framework in computational modeling for the ultra high temperature ceramics (UHTC) ZrB2 and HfB2. These materials are characterized by high melting point, good strength, and reasonable oxidation resistance. They are candidate materials for a number of applications in extreme environments including sharp leading edges of hypersonic aircraft. In particular, we used a combination of ab initio methods, atomistic simulations and continuum computations to obtain insights into fundamental properties of these materials. Ab initio methods were used to compute basic structural, mechanical and thermal properties. From these results, a database was constructed to fit a Tersoff style interatomic potential suitable for atomistic simulations. These potentials were used to evaluate the lattice thermal conductivity of single crystals and the thermal resistance of simple grain boundaries. Finite element method (FEM) computations using atomistic results as inputs were performed with meshes constructed on SEM images thereby modeling the realistic microstructure. These continuum computations showed the reduction in thermal conductivity due to the grain boundary network.

Lawson, John W.↗
DOE OSTI2017

From Active-Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation

Rapid computational screening to aid novel catalyst design has evolved into an important and ubiquitous tool in modern heterogeneous catalysis. A possible shortcoming of this approach, however, is the material gap, that is, simplified computational models used for catalyst screening do not always capture the complexity of real catalytic systems. Here we investigate the importance of the material gap for complete methane oxidation over supported Pd/γ-Al2O3 catalysts using a combination of DFT simulations and temperature-programmed oxidation experiments. The Pd/γ-Al 2 O 3 active site was approximated by four models of increasing complexity, namely Pd(1 0 0), Pd(2 1 1), PdO(1 0 1), and Pd10/γ-Al 2 O 3 (1 1 0), and each was also modified with metal promoters to discover reactivity trends. Although the unpromoted Pd model surfaces exhibit different methane activation activities, our DFT results indicate that an experimentally verified performance trend can be predicted for their promoted counterparts irrespective of the active-site representation. We attribute the robustness of the trend predictions in this particular system to localized changes in the electron density during methane activation. Overall, our work supports the commonly practiced active-site model simplifications during computational catalyst screening and provides fundamental insight into the qualitative agreement between theory and experiment for methane oxidation over promoted Pd catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

TH-C-17A-08: Monte Carlo Based Design of Efficient Scintillating Fiber Dosimeters

Purpose: To accurately predict Cherenkov radiation generation in scintillating fiber dosimeters. Quantifying Cherenkov radiation provides a method for optimizing fiber dimensions, orientation, optical filters, and photodiode spectral sensitivity to achieve efficient real time imaging dosimeter designs. Methods: We develop in-house Monte Carlo simulation software to model polymer scintillation fibers' fluorescence and Cherenkov emission in megavoltage clinical beams. The model computes emissions using generation probabilities, wavelength sampling, fiber photon capture, and fiber transport efficiency and incorporates the fiber's index of refraction, optical attenuation in the Cherenkov and visible spectrum and fiber dimensions. Detector component selection based on parameters such as silicon photomultiplier efficiency and optical coupling filters separates Cherenkov radiation from the dose-proportional scintillating emissions. The computation uses spectral and geometrical separation of Cherenkov radiation, however other filtering techniques can expand the model. Results: We compute Cherenkov generation per electron and fiber capture and transmission of those photons toward the detector with incident electron beam angle dependence. The model accounts for beam obliquity and nonperpendicular electron fiber impingement, which increases Cherenkov emission and trapping. The rotational angle around square fibers shows trapping efficiency variation from the normally incident minimum to a maximum at 45 degrees rotation. For rotation in the plane formed by the fiber axis and its surface normal, trapping efficiency increases with angle from the normal. The Cherenkov spectrum follows the theoretical curve from 300nm to 800nm, the wavelength range of interest defined by silicon photomultiplier and photodiode spectral efficiency. Conclusion: We are able to compute Cherenkov generation in realistic real time scintillating fiber dosimeter geometries. Design parameters incorporate fiber dimensions, orientations, several types of detector spectral response, optical coupling filters and light transport. We can vary these parameters to design and optimize high efficiency real time dosimeters capable of enhancing external beam patient safety and treatment accuracy. This research was supported in part by a GAANN Fellowship from the Department of Education.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Los Alamos National Laboratory R&D Intern

This report details the responsibilities, outcomes, and project details of a summer R&D internship at Los Alamos National Laboratory (LANL). LANL is a multidisciplinary laboratory that focuses on current cutting-edge research in many fields such as national security, engineering, materials science, computational modeling, and advanced manufacturing. The goal of the internship project was to work with lab engineers and resources to develop an energy absorbing structure for high-velocity impact applications. The successful development of this technology and methodology would not only positively impact future project funding but also contribute to the laboratory's commitment to solve national security challenges through simultaneous excellence. Such devices would also support efforts surrounding the research and development of energy absorbing structures and would provide new vital information backed by experimentation. Different computational and modeling methods were used to design these structures, in addition to qualitative background information provided by past literature. The resultant designs were successfully tested, and the test results were successfully quantified. From these results, new computational methods were developed through python programming and modeling to predict ideal materialistic properties for these structures given a sufficiently defined application.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Millimeter-wave spectra of the Jovian planets

The millimeter wave portion of the electromagnetic spectrum is critical for understanding the subcloud atmospheric structure of the Jovian planets (Jupiter, Saturn, Uranus, and Neptune). This research utilizes a combination of laboratory measurements, computer modeling, and radio astronomical observation in order to obtain a better understanding of the millimeter-wave spectra of the Jovian planets. The pressure broadened absorption from gaseous ammonia (NH3) and hydrogen sulfide (H2S) was measured in the laboratory under simulated conditions for the Jovian atmospheres. Researchers developed new formalisms for computing the absorptivity of gaseous NH3 and H2S based on their laboratory measurements. They developed a radiative transfer and thermochemical model to predict the abundance and distribution of absorbing constituents in the Jovian atmospheres. They used the model to compute the millimeter wave emission from the Jovian planets.

Joiner, Joanna↗
DOE OSTI2016

Reconstruction of neuronal input through modeling single-neuron dynamics and computations

Mathematical models provide a mathematical description of neuron activity, which can better understand and quantify neural computations and corresponding biophysical mechanisms evoked by stimulus. In this paper, based on the output spike train evoked by the acupuncture mechanical stimulus, we present two different levels of models to describe the input-output system to achieve the reconstruction of neuronal input. The reconstruction process is divided into two steps: First, considering the neuronal spiking event as a Gamma stochastic process. The scale parameter and the shape parameter of Gamma process are, respectively, defined as two spiking characteristics, which are estimated by a state-space method. Then, leaky integrate-and-fire (LIF) model is used to mimic the response system and the estimated spiking characteristics are transformed into two temporal input parameters of LIF model, through two conversion formulas. We test this reconstruction method by three different groups of simulation data. All three groups of estimates reconstruct input parameters with fairly high accuracy. We then use this reconstruction method to estimate the non-measurable acupuncture input parameters. Results show that under three different frequencies of acupuncture stimulus conditions, estimated input parameters have an obvious difference. The higher the frequency of the acupuncture stimulus is, the higher the accuracy of reconstruction is.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

The “good,” the “bad,” and the “hidden” in neutron scattering and molecular dynamics of ionic aqueous solutions

We characterize a concentrated 7.3 m CaCl 2 solution, combining neutron diffraction with chloride isotopic substitution (Cl-NDIS) in null water and molecular dynamics (MD) simulations. We elucidate the solution structure, thermodynamic properties, and extent of ion pairing previously suggested as concentration-dependent and often not observed at lower concentrations. Our Cl-NDIS measurements designate the solvent-shared ion pairing as dominant and the contact ion pairing (CIP) as insignificant even under conditions close to the solubility limit. The MD models parameterized against neutron diffraction with calcium isotopic substitution (Ca-NDIS) overestimate CIP despite successfully reproducing most of the Cl-NDIS signal. This drawback originates from the fact that Ca 2+ –Cl - interactions were primarily “hidden” in the Ca-NDIS signal due to overlapping with Ca 2+ –O w and Ca 2+ –H w contributions to the total scattering. Contrary, MD models with moderate CIP and possessing generally good performance at high concentrations fail to reproduce the NDIS measurements accurately. Therefore, the electronic polarization, introduced in most of the recent MD models via scaling ionic charges, resolves some but not all parameterization drawbacks. We conclude that despite improving the quality of MD models “on average,” the question “which model is the best” has not been answered but replaced by the question “which model is better for a given research.” An overall “good” model can still be inappropriate or, in some instances, “bad” and, unfortunately, produce erroneous results. Additionally, the accurate interpretation of several NDIS datasets, complemented by MD simulations, can prevent such mistakes and help identify the strengths, weaknesses, and convenient applications for corresponding computational models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Modification and updating of the Manned Activity Scheduling System (MASS) for shuttle and shuttle payloads analysis. Volume 1: Model specifications

The LRC MASS was modified and updated to include logic for efficient analysis of space shuttle payload operations. All MASS computer models were reviewed for compatibility with, and applicability to, the shuttle sortie mission. The MASS modification efforts were concentrated on two computer programs, the general scheduling model (GSM) and one day model (ODM). A new computer program, the DAYLIB Tape Processor, was developed to update the link between the GSM and ODM. The resulting MASS is an operationally efficient analytical tool that will allow a rapid assessment of shuttle and shuttle payload operations.

Ring, R. C.↗
NASA NTRSDate not supplied

GT2024-139262: Development of a Computational Fluid Dynamics Model for a High-Speed Centrifugal Compressor

Computational fluid dynamics (CFD) has become widely used in the design and analysis of turbomachinery components such as centrifugal compressors. However, CFD is only a limited representation of experimental cases and struggles to model complex flows or lack model details to increase computation speed. The High Efficiency Centrifugal Compressor (HECC) was designed by United Technologies Research Center for NASA to investigate the difficulties behind improving centrifugal compressor technology and to provide an open case to the turbomachinery research community. The CFD technology seen in previous numerical models of the compressor have improved since then. In this study, a high-fidelity computational model for the vaneless configuration of HECC operating at its design point was developed and compared to an equivalent experimental case. This model incorporated GPU versions of mesh generation code WAND and solver code LEO from AeroDynamic Solutions, Inc. Blade sections extracted from the solid model formed the basis of the impeller mesh, while the remainder of the stage was modeled as ducts. Standard day aerodynamic conditions, design rotational speed, design mass flow rate, and inlet flow angles served as additional inputs. A mesh sensitivity study was performed prior to using the model for analysis. The accuracy of the model’s predictions of impeller and stage performance were assessed by comparing the total pressure ratio, total temperature rise ratio, and adiabatic efficiency to the corresponding parameters observed in the experimental case. Results showed a general overprediction of compressor performance by the model. Predictions were more accurate for the impeller performance compared to those for the full compressor stage. Spanwise analyses showed that the model tended to follow flow behavior patterns exhibited in the experiment. Beyond this study, this model was used to examine HECC aerodynamics and performance in research following thereafter.

centrifugal compressor↗
NASA NTRS2011

Analysis of ALTAIR 1998 Meteor Radar Data

We describe a new analysis of a set of 32 UHF meteor radar traces recorded with the 422 MHz ALTAIR radar facility in November 1998. Emphasis is on the velocity measurements, and on inferences that can be drawn from them regarding the meteor masses and mass densities. We find that the velocity vs altitude data can be fitted as quadratic functions of the path integrals of the atmospheric densities vs distance, and deceleration rates derived from those fits all show the expected behavior of increasing with decreasing altitude. We also describe a computer model of the coupled processes of collisional heating, radiative cooling, evaporative cooling and ablation, and deceleration - for meteors composed of defined mixtures of mineral constituents. For each of the cases in the data set we ran the model starting with the measured initial velocity and trajectory inclination, and with various trial values of the quantity mPs 2 (the initial mass times the mass density squared), and then compared the computed deceleration vs altitude curves vs the measured ones. In this way we arrived at the best-fit values of the mPs 2 for each of the measured meteor traces. Then further, assuming various trial values of the density Ps, we compared the computed mass vs altitude curves with similar curves for the same set of meteors determined previously from the measured radar cross sections and an electrostatic scattering model. In this way we arrived at estimates of the best-fit mass densities Ps for each of the cases. Keywords meteor ALTAIR radar analysis 1 Introduction This paper describes a new analysis of a set of 422 MHz meteor scatter radar data recorded with the ALTAIR High-Power-Large-Aperture radar facility at Kwajalein Atoll on 18 November 1998. The exceptional accuracy/precision of the ALTAIR tracking data allow us to determine quite accurate meteor trajectories, velocities and deceleration rates. The measurements and velocity/deceleration data analysis are described in Sections II and III. The main point of this paper is to use these deceleration rate data, together with results from a computer model, to determine values of the quantities mPs 2 (the meteor mass times its material density squared); and further, by combining these m s 2 values with meteor mass estimates for the same set of meteors determined separately from measured radar scattering

Zinn, J.↗

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