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Results for “Phase field method”

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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Theory of molecular rate processes in the presence of intense laser radiation

The present paper deals with the influence of intense laser radiation on gas-phase molecular rate processes. Representations of the radiation field, the particle system, and the interaction involving these two entities are discussed from a general rather than abstract point of view. The theoretical methods applied are outlined, and the formalism employed is illustrated by application to a variety of specific processes. Quantum mechanical and semiclassical treatments of representative atom-atom and atom-diatom collision processes in the presence of a field are examined, and examples of bound-continuum processes and heterogeneous catalysis are discussed within the framework of both quantum-mechanical and semiclassical theories.

George, T. F.↗
NASA NTRS1988

Effect of curvature on the backscattering from a leaf

Using a model previously developed for the backscattering cross section of a planar leaf at X-band frequencies and above, the effect of leaf curvature is examined. For normal incidence on a rectangular section of a leaf curved in one and two dimensions, an integral expression for the backscattered field is evaluated numerically and by a stationary phase approximation, leading to a simple analytical expression for the cross-section reduction produced by the curvature. Numerical results based on the two methods are virtually identical, and in excellent agreement with measured data for rectangular sections of coleus leaves applied to the surfaces of styrofoam cylinders and spheres of different radii.

Sarabandi, K.↗
NASA NTRS1991

Solidification processing superalloys in an electric field

The phase morphology of a given superalloy's microstructure is established during solidification. Solidification-processing in an applied electric field is a technique currently undergoing experimental characterization at NASA-Marshall. The method is predicated on the simplest model of a metallic solid, in which ions are arranged in basic space lattices that are permeated by an 'electron gas' whose valence electrons are free to move in the solid. When in a superheated liquid state, the metal is seen as a dense 'cold plasma' of electrons and ions. The application of an electric field during solidification establishes a steady, continuous current flow; the direction of propagation of the plasma waves coincides with the direction of the electric field. Such an alignment introduces an ordered arrangement of the electric vectors and introduces an additional degree of order in an already highly ordered alloy.

Ahmed, Shaffiq↗
NASA NTRS1994

Rotordynamic Instability Problems in High-Performance Turbomachinery, 1993

The first rotordynamics workshop proceedings (NASA CP-2133, 1980) emphasized a feeling of uncertainty in predicting the stability of characteristics of high-performance turbomachinery. In the second workshop proceedings (NASA CP-2250, 1982) these uncertainties were reduced through programs established to systematically resolve problems, with emphasis on experimental validation of the forces that influence rotordynamics. In the third proceedings (NASA CP-2338, 1984) many programs for predicting or measuring forces and force coefficients in high-performance turbomachinery produced results. Data became available for designing new machines with enhanced stability characteristics or for upgrading existing machines. In the fourth proceedings (NASA CP-2443, 1986) there emerged trends toward a more unified view of rotordynamic instability problems and several encouraging new analytical developments. The fifth workshop (NASA CP-3026, 1988) supported the continuing trend toward a unified view with several new developments in the design and manufacture of new turbomachineries with enhanced stability characteristics along with new data and associated numerical/theoretical results. The sixth workshop report (NASA CP-3 I 22, 1990) field experience and experimental results, and expanded the use of computational and control techniques with integration of damper, bearing, and eccentric seal operation results. The present workshop continues to report field experiences, numerical, theoretical, and experimental results and control methods for seals, bearings, and dampers with some attention given to variable thermo physical properties and turbulence measurements, and introduction of two-phase flow results. The intent of the workshop and this proceedings is to provide a continuing impetus for an understanding and resolution of these problems.

Instabilities↗
NASA NTRS1995

Twenty years of interplanetary magnetic field variations with periods in the range of 10 days to 3 years

Twenty years of interplanetary magnetic field data collected primarily by the IMP-8 spacecraft near Earth has been analyzed by a dynamic periodogram method in search of significant periodicities in the range of 10 days to 3 years. The method has the advantage of detecting variations with time in the periodicities besides determining the power and phase of the dominant variations. It has been found that the well known periodicities near 1 year and 27 days are strongly modulated by the solar cycle. Both of these periodicities are only detected during solar minimum. During solar maximum. a number of unusual variations are observed. Special emphasis will be placed on the recently reported 1.3 year variation in solar wind parameters besides periods in the interplanetary magnetic field near 51, 73 and 154 days. Correlations with solar wind plasma and solar index variations will also be presented.

Szabo, A.↗
NASA NTRS1993

Effects of thermal-solutal convection on temperature and solutal fields under various gravitational orientations

Semiconductor crystals such as Hg(1-x)CD(x)Te grown by unidirectional solidification Bridgmann method have shown compositional segregations in both the axial and radial directions. Due to the wide separation between the liquidus and the solidus of its pseudobinary phase diagram, there is a diffusion layer of higher HgTe content built up in the melt near the melt-solid interface which gives a solute concentration gradient in the axial direction. The value of effective diffusion coefficient calculated from fitting of the data to 1D model varies with Hg(1-x)Cd(x)Te growth conditions. This indicates that the growth condition of the Hg(1-x)Cd(x)Te is not purely diffusion controlled. Because of the higher thermal conductivity in the melt than that in the crystal in the growth system, there is a thermal leakage through the fused silica crucible wall near the melt-solid interface. This gives a thermal gradient in the radial direction. Hart, and Thorpe, Hutt and Soulsby have shown that under such conditon a fluid will become convectively unstable as a result of different diffusitivities of temperature and solute. It is quite important to understand the effects of this thermosolute convection on the compositonal segregation in both axial and radial directions in the unidirectionally solidified crystals under various gravitational directions. To reach this goal, we start with a simplified problem to study the effects of thermal-solutal convection on the temperature and solutal fields under various gravitional orientations. We begin by reviewing model governing equations.

Wang, Jai-Ching↗
NASA NTRS1996

An Optimal Deconvolution Method for Reconstructing Pneumatically Distorted Near-Field Sonic Boom Pressure Measurements

In-flight measurements of the SR-71 near-field sonic boom were obtained by an F-16XL airplane at flightpath separation distances from 40 to 740 ft. Twenty-two signatures were obtained from Mach 1.60 to Mach 1.84 and altitudes from 47,600 to 49,150 ft. The shock wave signatures were measured by the total and static sensors on the F-16XL noseboo. These near-field signature measurements were distorted by pneumatic attenuation in the pitot-static sensors and accounting for their effects using optimal deconvolution. Measurement system magnitude and phase characteristics were determined from ground-based step-response tests and extrapolated to flight conditions using analytical models. Deconvolution was implemented using Fourier transform methods. Comparisons of the shock wave signatures reconstructed from the total and static pressure data are presented. The good agreement achieved gives confidence of the quality of the reconstruction analysis. although originally developed to reconstruct the sonic boom signatures from SR-71 sonic boom flight tests, the methods presented here generally apply to other types of highly attenuated or distorted pneumatic measurements.

Whitmore, Stephen A.↗
NASA NTRS1999

A Mode Detection Method Using the Azimuthal Directivity of a Turbofan Model

The azimuthal, far field directivity of a scale fan model was measured in high resolution. The model is a 12 inch diameter rotor with 16 blades followed by 40 stator vanes. The tests were conducted at the nominal 100% speed corresponding to a tip speed of 905 ft/sec. Measurement of the radiated sound field, forward of the fan, was made in an anechoic chamber with an inflow control device and a baffle separating the aft and forward radiated interaction noise. The acoustic field was surveyed with a circular hoop array of 16 microphones which was moved to 14 axial stations. At each axial station the hoop was rotated in half-degree increments to take 736 points in the azimuthal angle. In addition to sound pressure level, the phase angle relative to a reference microphone was measured at each point. The sound pressure level is shown to vary in patterns by 10-15 dB especially for the fundamental tone but also for the first and second harmonic. A far field mode detection method has been developed and used with the data which determines the modes generated by the fan and which then interact to form the azimuthal directivity.

Thomas, R. H.↗
NASA NTRS1987

Discrete element weld model, phase 2

A numerical method was developed for analyzing the tungsten inert gas (TIG) welding process. The phenomena being modeled include melting under the arc and the flow in the melt under the action of buoyancy, surface tension, and electromagnetic forces. The latter entails the calculation of the electric potential and the computation of electric current and magnetic field therefrom. Melting may occur at a single temperature or over a temperature range, and the electrical and thermal conductivities can be a function of temperature. Results of sample calculations are presented and discussed at length. A major research contribution has been the development of numerical methodology for the calculation of phase change problems in a fixed grid framework. The model has been implemented on CHAM's general purpose computer code PHOENICS. The inputs to the computer model include: geometric parameters, material properties, and weld process parameters.

Prakash, C.↗
DOE OSTI2024

Atomic resolution scanning transmission electron microscopy at liquid helium temperatures for quantum materials

Fundamental quantum phenomena in condensed matter, ranging from correlated electron systems to quantum information processors, manifest their emergent characteristics and behaviors predominantly at low temperatures. This necessitates the use of liquid helium (LHe) cooling for experimental observation. Atomic resolution scanning transmission electron microscopy combined with LHe cooling (cryo-STEM) provides a powerful characterization technique to probe local atomic structural modulations and their coupling with charge, spin and orbital degrees-of-freedom in quantum materials. However, achieving atomic resolution in cryo-STEM is exceptionally challenging, primarily due to sample drifts arising from temperature changes and noises associated with LHe bubbling, turbulent gas flow, etc. In this work, we demonstrate atomic resolution cryo-STEM imaging at LHe temperatures using a commercial side-entry LHe cooling holder. Firstly, we examine STEM imaging performance as a function of He gas flow rate, identifying two primary noise sources: He-gas pulsing and He-gas bubbling. Secondly, we propose two strategies to achieve low noise conditions for atomic resolution STEM imaging: either by temporarily suppressing He gas flow rate using the needle valve or by acquiring images during the natural warming process. Lastly, we show the applications of image acquisition methods and image processing techniques in investigating structural phase transitions in Cr 2 Ge 2 Te 6 , CuIr 2 S 4 , and CrCl 3 . In conclusion, our findings represent an advance in the field of atomic resolution electron microscopy imaging for quantum materials and devices at LHe temperatures, which can be applied to other commercial side-entry LHe cooling TEM holders.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Study of exothermic processes in shock ignited gases by the use of laser shear interferometry

Report on measurements of maximum exothermic power pulses attainable from a given chemical system. Experimental tests involved the use of a shock tube technique whereby the exothermic process of combustion was controlled by reflected shock, so that it occurred under virtually inviscid flow conditions, while the measurements were performed at a resolution commensurate with the actual rate of chemical reaction. Experimental observations were made by means of a novel method of laser shear interferometry - a cross-breed between holography and the conventional means for measuring refractive index fields, in that, on one hand, it was based on the exploitation of the phase coherence of the laser light beam, recording first a diffraction image of the wave fronts which, for the desired final result, had to be optically reconstructed, and, on the other, it yielded eventually either two-dimensional interferograms or schlieren photographs of the observed phenomena.

Meyer, J. W.↗
NASA NTRS2012

Modifications Of Discrete Ordinate Method For Computations With High Scattering Anisotropy: Comparative Analysis

A numerical accuracy analysis of the radiative transfer equation (RTE) solution based on separation of the diffuse light field into anisotropic and smooth parts is presented. The analysis uses three different algorithms based on the discrete ordinate method (DOM). Two methods, DOMAS and DOM2+, that do not use the truncation of the phase function, are compared against the TMS-method. DOMAS and DOM2+ use the Small-Angle Modification of RTE and the single scattering term, respectively, as an anisotropic part. The TMS method uses Delta-M method for truncation of the phase function along with the single scattering correction. For reference, a standard discrete ordinate method, DOM, is also included in analysis. The obtained results for cases with high scattering anisotropy show that at low number of streams (16, 32) only DOMAS provides an accurate solution in the aureole area. Outside of the aureole, the convergence and accuracy of DOMAS, and TMS is found to be approximately similar: DOMAS was found more accurate in cases with coarse aerosol and liquid water cloud models, except low optical depth, while the TMS showed better results in case of ice cloud.

Korkin, Sergey V.↗
DOE OSTI2025

Diffusion and phase formation in the γ-uranium-technetium system

Phase formation in the U-Tc binary system at 800 °C was investigated using a diffusion couple experiment. Scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS) identified four novel potential intermetallic phases - U 7 Tc 3 , U 13 Tc 12 , U 3 Tc 5 , and UTc 4 . Diffusion coefficients were calculated for the intermetallic phases using the Boltzmann-Matano method and were respectively found to be – 120, 38.2, 15.6, and 1.51 × 10 −18 m 2 /s. Tc also exhibits a solid-solution phase with high penetration into the U with a diffusion coefficient of ∼ 10 −14 m 2 /s. Furthermore, these findings expand the number of known U-Tc phases and provide the first diffusion coefficients for the U-Tc system, and contribute valuable data to the broader field of actinide metallurgy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Simple strategy for the simulation of axially symmetric large-area metasurfaces

Metalenses are composed of nanostructures for focusing light and have been widely explored in many exciting applications. However, their expanding dimensions pose simulation challenges. We propose a method to simulate metalenses in a timely manner using vectorial wave and ray tracing models. We sample the metalens’s radial phase gradient and locally approximate the phase profile by a linear phase response. Each sampling point is modeled as a binary blazed grating, employing the chosen nanostructure, to build a transfer function set. The metalens transmission or reflection is then obtained by applying the corresponding transfer function to the incoming field on the regions surrounding each sampling point. Fourier optics is used to calculate the scattered fields under arbitrary illumination for the vectorial wave method, and a Monte Carlo algorithm is used in the ray tracing formalism. We validated our method against finite-difference time domain simulations at 632 nm, and we were able to simulate metalenses larger than 3000 wavelengths in diameter on a personal computer.

Martins, Augusto (ORCID:0000000295546481)↗
NASA NTRS1977

Microscopic Lagrangian description of warm plasmas. III - Nonlinear wave-particle interaction

The averaged-Lagrangian method is applied to nonlinear wave-particle interactions in an infinite, homogeneous, magnetic-field-free plasma. The specific example of Langmuir waves is considered, and the combined effects of four-wave interactions and wave-particle interactions are treated. It is demonstrated how the latter lead to diffusion in velocity space, and the quasilinear diffusion equation is derived. The analysis is generalized to the random phase approximation. The paper concludes with a summary of the method as applied in Parts 1-3 of the paper.

Galloway, J. J.↗
DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗
NASA NTRS2019

Numerical Predictions of Dust-Induced Heat Flux Augmentation in Hypersonic Blunt-Body Flows Using a Discontinuous Galerkin Multiphase Flow Solver

Recent interest in human-scale missions to Mars has motivated the need for high-fidelity simulations of reentry flows. During a dust storm, there can be high levels of suspended dust in the Martian atmosphere, which cannot only enhance erosion of thermal protection systems but also transfer energy and momentum to the shock layer, thereby significantly augmenting the surface heat flux. Second-order finite-volume schemes are typically employed for hypersonic flow simulations, but such schemes suffer from a number of disadvantages. An attractive alternative is discontinuous Galerkin methods, which benefit from arbitrarily high spatial order of accuracy, geometric flexibility, and other properties. To enable accurate computations of high-speed particle-laden flows, an Euler-Lagrange methodology was developed in which the Eulerian field of the carrier gas is calculated using a discontinuous Galerkin scheme while the disperse phase is treated with Lagrangian particle tracking. We discuss challenges associated with coupling these two formulations and how to handle them. Momentum and energy transfer between the carrier gas and the particle phase is considered, and the importance of accounting for interparticle collisions is assessed. In addition, we describe the physical model of the particle phase and examine effects of its uncertainties on the numerical solution. We demonstrate the performance of the Euler-Lagrange method in representative testcases, with focus on the accurate prediction of particle trajectories and heating augmentation. Quantitative comparisons with experiments are provided.

Ching, Eric J.↗
DOE OSTI2024

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

Abstract The interaction of condensed phase systems with external electric fields is of major importance in a myriad of processes in nature and technology, ranging from the field-directed motion of cells (galvanotaxis), to geochemistry and the formation of ice phases on planets, to field-directed chemical catalysis and energy storage and conversion systems including supercapacitors, batteries and solar cells. Molecular simulation in the presence of electric fields would give important atomistic insight into these processes but applications of the most accurate methods such as ab-initio molecular dynamics (AIMD) are limited in scope by their computational expense. Here we introduce Perturbed Neural Network Potential Molecular Dynamics (PNNP MD) to push back the accessible time and length scales of such simulations. We demonstrate that important dielectric properties of liquid water including the field-induced relaxation dynamics, the dielectric constant and the field-dependent IR spectrum can be machine learned up to surprisingly high field strengths of about 0.2 V Å −1 without loss in accuracy when compared to ab-initio molecular dynamics. This is remarkable because, in contrast to most previous approaches, the two neural networks on which PNNP MD is based are exclusively trained on molecular configurations sampled from zero-field MD simulations, demonstrating that the networks not only interpolate but also reliably extrapolate the field response. PNNP MD is based on rigorous theory yet it is simple, general, modular, and systematically improvable allowing us to obtain atomistic insight into the interaction of a wide range of condensed phase systems with external electric fields.

Science & Technology - Other Topics↗