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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

[Two-phase Interfaces in Weak External Fields]

Our aim has been that of understanding from first principles the behavior of two-phase interfaces in the absence of gravitational constraints. This is fundamental to our ability to deal with the fluid structures that abound in the real biological, chemical, and physical world. A substantial effort was mounted to determine how familiar hydrodynamic concepts have to be modified and interpreted to make them appropriate to the multi-level structure alluded to above. This was primarily in the context of the microscopic symmetric pressure tensor, which was, for the first time, expressed in the invaluable density functional format, and the used to follow the predictions of popular microscopic models of the energetics of interfacial systems. In the course of these investigations, the previous murky relation between pressure tensor and thermodynamics was completely clarified. The process of extending thermodynamic information to interfacial dynamics was initiated along two paths. One was from the viewpoint of an inertialess lattice gas, resulting in the surprising conclusion that at this level, all transport is governed by precisely the thermodynamic free energy, albeit with a non-trivial effective particle mobility. The other aimed at understanding the fashion in which slow macroscopic motions, accounted for by a time-varying microscopic energy, generate effective hydrodynamic parameters. By examining a solvable model system, it was found that all current procedures for doing so are deficient, and suitable alleviation suggested. The major effect of this project was to set the stage for the analysis of the substantial dynamical regimes in which extensive equilibrium information provides the dominant background. This produces a smooth junction to the models of Araki and Munakata, Giacomin and Lebowitz, and Oxtoby. It is also crucial to our understanding of the complex interfacial equilibrium configurations required for intermediate stages of two-phase separation, for which the "phase-field" techniques we have been developing are uniquely effective. And it puts us within striking range of the physical experiments that can provide incisive tests of the theoretical framework.

Percus, J. K.↗
NASA NTRS1995

Coupled Aerodynamic-Thermal-Structural (CATS) Analysis

Coupled Aerodynamic-Thermal-Structural (CATS) Analysis is a focused effort within the Numerical Propulsion System Simulation (NPSS) program to streamline multidisciplinary analysis of aeropropulsion components and assemblies. Multidisciplinary analysis of axial-flow compressor performance has been selected for the initial focus of this project. CATS will permit more accurate compressor system analysis by enabling users to include thermal and mechanical effects as an integral part of the aerodynamic analysis of the compressor primary flowpath. Thus, critical details, such as the variation of blade tip clearances and the deformation of the flowpath geometry, can be more accurately modeled and included in the aerodynamic analyses. The benefits of this coupled analysis capability are (1) performance and stall line predictions are improved by the inclusion of tip clearances and hot geometries, (2) design alternatives can be readily analyzed, and (3) higher fidelity analysis by researchers in various disciplines is possible. The goals for this project are a 10-percent improvement in stall margin predictions and a 2:1 speed-up in multidisciplinary analysis times. Working cooperatively with Pratt & Whitney, the Lewis CATS team defined the engineering processes and identified the software products necessary for streamlining these processes. The basic approach is to integrate the aerodynamic, thermal, and structural computational analyses by using data management and Non-Uniform Rational B-Splines (NURBS) based data mapping. Five software products have been defined for this task: (1) a primary flowpath data mapper, (2) a two-dimensional data mapper, (3) a database interface, (4) a blade structural pre- and post-processor, and (5) a computational fluid dynamics code for aerothermal analysis of the drum rotor. Thus far (1) a cooperative agreement has been established with Pratt & Whitney, (2) a Primary Flowpath Data Mapper has been prototyped and delivered to General Electric Aircraft Engines and Pratt & Whitney for evaluation, (3) a collaborative effort has been initiated with the National Institute of Standards and Testing to develop a Standard Data Access Interface, and (4) a blade tip clearance capability has been implemented into the Structural Airfoil Blade Engineering Routine (SABER) program. We plan to continue to develop the data mappers and data management tools. As progress is made, additional efforts will be made to apply these tools to propulsion system applications.

Source record↗
NASA NTRS1996

Enhancing Adhesion: Relative Merits of Different Approaches

Adhesive performance is improved mainly by manipulation of the bimaterials interface zone, which is only a few molecules thick. There are three approaches to enhancement of interfacial adhesion at the molecular level. They are 1) changing the nonchemically bonded interactions across the interface from weak ones to strong ones, 2) making the true interfacial area much larger than the simple geometric area, and 3) inducing chemical bonding between the two materials forming the interface. Our goal this summer was to question some of the built-in assumptions contained within these approaches and to determine the most promising approach, both theoretically and practically, for enhancing adhesion in NASA structures. Our computations revealed that all three of these approaches have, in theory, the potential to enhance molecular adhesion approximately ten-fold. Experiments, however, revealed that this excellent level of enhancement is not likely to be reached in practice. Each approach was found to be severely limited by practical problems. In addition, some of the built-in assumptions associated with these approaches were found to be insufficient or inadequate. The first approach, changing the nonchemically bonded interactions from weak to strong, Is an example of one containing inadequate assumptions. The extensive literature on intermolecular interactions, based on solution studies, shows that certain functional group pairs interact much more strongly than others. It has always been assumed that these data can be reliably extended to systems where only one member of the pair is in solution and the other Is contained in a solid surface. Our experiments this summer demonstrated that solution data do not adequately predict the strength of functional group interaction at the solid-liquid interface. Furthermore, the strong solvents needed to dissolve the monomers or polymers to which the functional groups of interest are attached compete successfully with the solid surface for the functional group. As a result, functional groups in solution cannot pair with the complementary groups in the solid surface, and the expected enhancement of nonchemically bonded interactions is not realized. The second approach, increasing the true interfacial area, is an example of one containing inadequate assumptions and suffering from numerous practical problems. First, practitioners have assumed that material removal, such as bead blasting or etching, increases true surface area (and therefore interfacial area) in a meaningful way. Our geometric analysis demonstrated that removal methods increase area by a factor of two at most. To increase interfacial area by an order of magnitude or more. a thin layer of high porosity must be added to the substrate surface prior to application of the adhesive phase. Consistent with this finding, we attempted to create a thin layer of rigid, highly porous glass on the surface of our smooth glass substrate by means of sol-gel technology. We were unable to surmount a wide variety of practical problems and obtained only collapsed, nonporous layers. Thus this approach, appealing in principle, would require long term development and is not promising in the near term. The third approach, inducing chemical bonding at the interface, is an example of one having neither inadequate assumptions nor insurmountable practical problems. When silicate glass is the substrate, there are only a few chemical reactions that can be successfully conducted to create these chemical bonds, and these reactions usually involve silicon-containing reagents. We compared the silazane reagents to the silane reagents and found through experiment that the silazanes react with the glass surface much more readily, and under milder conditions, than the silanes. The functional groups attached to the glass surface by silazane reactions were not able to be removed by solvent extraction, elevated temperature exposure, or mechanical action. This clearly indicates that the formation of chemical bonds at the interface is the most effective approach for enhancing molecular adhesion.

Penn, L. S.↗
DOE OSTI2024

INSPIRED: Inelastic neutron scattering prediction for instantaneous results and experimental design

Inelastic neutron scattering (INS) has unique advantages in probing how atoms vibrate and how the vibrations propagate and interact. Such dynamic information is crucial in understanding various material properties, from heat capacity, thermal conductivity, phase transitions, and chemical reactions to more exotic quantum behavior. The analysis and interpretation of the INS spectra often start from a model structure of the sample, followed by a series of calculations to obtain the simulated spectra to compare with experiments. The conventional way to perform such calculations usually requires significant time, computing resources, and specialized expertise. Here, we present a new program named INSPIRED (Inelastic Neutron Scattering Prediction for Instantaneous Results and Experimental Design), which enables users to perform rapid INS simulations in several different ways on their personal computers in just a few clicks, with the crystal structure as the only input file. Specifically, the users can choose a pre-trained symmetry-aware neural network (coupled with an autoencoder) to predict the phonon density of states (DOS), 1D S(E) and 2D S(|Q|,E) spectra for any given structure. One can also choose an existing density functional theory (DFT) calculation from a database (containing over 12,000 crystals), and quickly obtain the simulated INS spectra for single crystals and powders. It is also possible to use pre-trained universal machine learning force fields to relax a given crystal structure, calculate the phonon dispersion and DOS, and, subsequently, the INS spectra. All these functions are implemented with a PyQt graphic user interface. Finally, we expect these new tools will benefit broad user communities and significantly improve the efficiency of experiment design, execution, and data analysis for INS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Surface dependence of electronic growth of Cu(111) on MoS 2

Scanning tunneling microscopy shows that copper deposited at room temperature onto a freshly exfoliated MoS 2 surface forms Cu(111) clusters with periodic preferred heights of 5, 8, and 11 atomic layers. These height intervals correlate with Fermi nesting regions along the necks of the bulk Cu Fermi surface, indicating a connection between physical and electronic structures. Density functional theory calculations of freestanding Cu(111) films support this as well, predicting a lower density of states at the Fermi level for these preferred heights. This is consistent with other noble metals deposited on MoS 2 that exhibit electronic growth, in which the metal films self-assemble as nanostructures minimizing quantum electronic energies. Here, we have discovered that it is critical for the metal deposition to begin on a clean MoS 2 surface. If copper is deposited onto an already Cu coated surface, even if the original film displays electronic growth, the resulting Cu film lacks quantization. Instead, the preferred heights of the Cu clusters simply increase linearly with the amount of Cu deposited upon the surface. We believe this is due to different bonding conditions during the initial stages of growth. Newly deposited copper would bond strongly to the already present copper clusters, rather than the weak bonding, which exists to the van der Waals terminated surface of MoS 2 . The stronger bonding with previously deposited clusters hinders additional Cu atoms from reaching their lowest quantum energy state. The interface characteristics of the van der Waals surface enable surface engineering of self-assembled structures to achieve different applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

On the importance of species immiscibility in mixing-layer dynamics at supercritical pressures

The mixing dynamics of injected propellants is a key factor in determining the ignition performance and combustion-instability response of rocket engines, internal combustion engines, and gas turbines. A key source of uncertainty in the prediction of phase-exchange dynamics is the immiscibility of the injected propellants at supercritical pressure conditions, which induces liquid/vapor phase separation and surface-tension dynamics. While experimental observations indicate the presence of liquid/vapor interfacial structures, this interfacial dynamics is typically neglected in numerical analyses. To address this issue, the objective of the present study is to systematically evaluate the importance of species immiscibility on the phase-exchange dynamics of cryogenic LOX/GH2 mixing layers at typical rocket engine injection conditions. This is accomplished by comparing simulations of (i) a recently developed interface-capturing Regularized-Interface Method (RIM) formulation, and (ii) the commonly employed Diffuse-Interface Method (DIM) formulation. Analysis shows that the interfacial dynamics significantly impact the atomization and mixing of the propellants in the near-injector region, which is not captured by the DIM formulation. The findings of this study extend to other immiscible injection systems, such as LOX/kerosene and hydrocarbon-fuel/air, thereby highlighting the importance of resolving species immiscibility in simulating high-pressure combustion engines.

diffused-interface method↗
DOE OSTI2024

Electric field sensitivity of molecular color centers

Molecular color centers with S=1 ground states are promising candidates for quantum sensing of electric fields. These molecules have an electronic structure similar to solid state color centers, but they allow for processing modalities that permit direct interfacing with an analyte. Currently, it is unknown how sensitive these molecules are to electric fields and what molecular properties affect their sensitivity. We perform density functional theory calculations to understand the impact of electric fields on the electronic structure of five nominally tetrahedral molecular color centers exhibiting variable transition metal chemistry and ligand densities. We then extract the Stark parameters from each of these molecules and compare them to molecular properties such as the dipole moment and inner shell stiffness and find that the dipole moment of the molecule largely governs sensitivity. We predict that polar heteroleptic molecules may have electric field sensitivities comparable to solid state color centers such as nitrogen-vacancy centers in diamond.

Physics↗
NASA NTRS1982

Structural load prediction methods for space payloads

The state of the art in structural loads prediction procedures for spacecraft is summarized. Three categories of prediction techniques delineated by cost, complexity, comprehensiveness, accuracy, and applications are outlined. The lowest cost method has been used for earth resources, communications, and weather satellites, the medium cost method for sun-synchronous orbits and the large space telescope, and the most expensive for planetary missions, comet rendezvous, and out-of-ecliptic orbits, all assuming Shuttle launch. The lowest cost method involves a mass-acceleration curve. A shock spectra technique predicts a least upper bound for loads. A recovered transient method analyzes the interface acceleration of two connected launch vehicles. The most accurate method devised thus far is a transient analysis of the total launch vehicle/payload dynamic system.

Wada, B. K.↗
DOE OSTI2025

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Fluid–silica interfaces are ubiquitous in chemistry, occurring in both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these interfaces have been, and continue to be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability of accurate force fields. Most simulations use traditional “mixing rules” to determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, in this study, we present Lennard-Jones parameters for the interaction of carbon dioxide with silica interfaces that are optimized to reproduce density functional theory (DFT)-based binding energies. The modeling is based on the recently developed silica-DDEC force field, whose atomic charges are consistent with DFT calculations. Standard mixing rules are found to predict weaker CO 2 binding to silica than that obtained from DFT, an effect corrected by the optimized parameters given here. This behavior extends to other silica force fields (Clayff and Gulmen-Thompson), and the present Lennard-Jones parameters improve their performance as well. The effects of improved Lennard-Jones parameters on the structural and dynamical properties of condensed CO 2 in silica slit pores are also examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Magic Diamond: Covalent Bond Formation of Melamine and Other Amines on Nanodiamond Surfaces

High-temperature, high-pressure (HPHT) nanodiamond (ND) hosts nitrogen-vacancy (NV) centers, solid-state qubits that enable room-temperature quantum sensing by all-optical magnetometry, electrometry, and thermometry. However, the covalent surface functionalization of nanoscale diamond remains largely limited to carboxylate-based chemistries. Amine termination is particularly attractive because theoretical studies predict suppression of midgap states and extended electron-spin coherence times. Recently, chemical activation of alcohol-terminated NDs to alkyl bromides (ND-Br) using SOBr2 has enabled nucleophilic substitution through a carbocation intermediate, allowing formation of simple amine terminations. Here, we evaluate whether sterically demanding amines can form covalent diamond−nitrogen bonds on ND-Br surfaces. ND-Br was reacted with branched, linear, and cyclic amines, including polyethylenimine, diethylenetriamine, and melamine. X-ray spectroscopies were used to confirm successful and to probe the resulting electronic structure at the diamond−amine interface. These results expand the chemical toolbox for tuning diamond surface dipoles and electron affinity, providing new pathways for engineering nanodiamond surfaces for quantum sensing and photocatalysis applications.

Amines↗
NASA NTRS1979

The evolution of soft X-ray-emitting flare loops

We have constructed a numerical model for a cooling flare loop in which the complete set of single-fluid equations in a one-dimensional geometry (i.e., parallel to the magnetic field) is solved. Both evaporative and static boundary conditions for the chromosphere-corona interface have been developed. This model is used to investigate the effects of initial temperature and density, loop geometry, and boundary conditions on the form of the plasma evolution and the soft X-ray emission. The results are then compared with Skylab S-056 observations of the 1973 August 9 flare. For this comparison, and under the present assumptions, we conclude that even highly compact flares must have a multiloop structure similar to large flares, and that both radiative and conductive cooling are necessary to explain the observations. The data appear to be consistent with the predicted emission from a combination of evaporative cooling loops.

Antiochos, S. K.↗
NASA NTRS1982

Convective and interfacial instabilities during solidification of succinonitrile containing ethanol

Even though slow convective flow is difficult to detect in solidifying metals, it can readily be observed in transparent materials by observing the motion of small neutrally buoyant particles. Succinonitrile, which solidifies with an unfaceted solid/liquid interface and has well characterized physical properties, is considered an excellent material for such studies. For studies of solute-induced convection, ethanol is a useful addition to succinonitrile since it has a lower density and a somewhat similar molecular structure. Samples of high purity and ethanol-doped succinonitrile are unidirectionally solidified in a vertical temperature gradient. Latex mimcrospheres 2 microns in diameter are suspended in the liquid to reveal the convective flow. Convective and morphological stability is observed as a function of solute concentration and growth velocity. These measurements are compared with theoretical calculations that predict the transition from stability to instability as a function of solidification conditions. The predicted transitions occur at low concentrations and solidification velocities; for this reason, extreme care must be taken in order to eliminate the effects of impurities or thermally induced convection.

Schaefer, R. J.↗
NASA NTRS1990

Space Shuttle payload trunnion interface verification test and correlation with fixed based responses

An interface verification test (IFVT) in the free-free condition was conducted to verify that the constrained modes of a mass simulator had the same frequencies as the Hubble Space Telescope, for which it was designed. Landing tests were performed in which the mass simulator was mounted on its trunnions inside a container onboard an aircraft. Its acceleration response was adequately measured, and the anticipated constrained natural frequencies based on the IFVT were confirmed. The first test updated the model to predict the fixed based modes, and the second verified the test's capacity to characterize the structure. The IFVT is shown to generate information which permits accurate modeling of the constrained structure, without requiring the traditional fixed-based modal test.

Blair, Mark A.↗
NASA NTRS2012

Hardware Implementation of Lossless Adaptive Compression of Data From a Hyperspectral Imager

Efficient onboard data compression can reduce the data volume from hyperspectral imagers on NASA and DoD spacecraft in order to return as much imagery as possible through constrained downlink channels. Lossless compression is important for signature extraction, object recognition, and feature classification capabilities. To provide onboard data compression, a hardware implementation of a lossless hyperspectral compression algorithm was developed using a field programmable gate array (FPGA). The underlying algorithm is the Fast Lossless (FL) compression algorithm reported in Fast Lossless Compression of Multispectral- Image Data (NPO-42517), NASA Tech Briefs, Vol. 30, No. 8 (August 2006), p. 26 with the modification reported in Lossless, Multi-Spectral Data Comressor for Improved Compression for Pushbroom-Type Instruments (NPO-45473), NASA Tech Briefs, Vol. 32, No. 7 (July 2008) p. 63, which provides improved compression performance for data from pushbroom-type imagers. An FPGA implementation of the unmodified FL algorithm was previously developed and reported in Fast and Adaptive Lossless Onboard Hyperspectral Data Compression System (NPO-46867), NASA Tech Briefs, Vol. 36, No. 5 (May 2012) p. 42. The essence of the FL algorithm is adaptive linear predictive compression using the sign algorithm for filter adaption. The FL compressor achieves a combination of low complexity and compression effectiveness that exceeds that of stateof- the-art techniques currently in use. The modification changes the predictor structure to tolerate differences in sensitivity of different detector elements, as occurs in pushbroom-type imagers, which are suitable for spacecraft use. The FPGA implementation offers a low-cost, flexible solution compared to traditional ASIC (application specific integrated circuit) and can be integrated as an intellectual property (IP) for part of, e.g., a design that manages the instrument interface. The FPGA implementation was benchmarked on the Xilinx Virtex IV LX25 device, and ported to a Xilinx prototype board. The current implementation has a critical path of 29.5 ns, which dictated a clock speed of 33 MHz. The critical path delay is end-to-end measurement between the uncompressed input data and the output compression data stream. The implementation compresses one sample every clock cycle, which results in a speed of 33 Msample/s. The implementation has a rather low device use of the Xilinx Virtex IV LX25, making the total power consumption of the implementation about 1.27 W.

Keymeulen, Didlier↗
NASA NTRS1990

Impact ice stresses in rotating airfoils

Finite element analysis is used to study the tensile and shear stresses at the interface between impact ice adhering to a rotating airfoil and the metal airfoil surface. A simple rotating beam-ice structure is used to obtain basic understanding of stress distribution in the ice. Calculations show that shear stresses increase linearly with ice thickness and tensile stresses tend to zero for a fully bonded surface. When shear stresses exceed the ultimate strength, adhesive failure occurs and tensile stresses are developed in the unbonded ice, resulting in tensile failure of the impact ice. A second model is used to study the OH-58 tail rotor with a measured ice profile. Ice shedding predictions are compared to the resulting data using a statistical structural analysis.

Scavuzzo, R. J.↗
DOE OSTI2024

Ion-Depleted Microenvironments During Lithium Deposition Revealed by Operando Freezing Cryogenic Electron Microscopy

Local structures and chemistry at active electrochemical interfaces are critical to determining safety, lifetime, and energy density in lithium metal batteries and other devices, but they are challenging to characterize at the nanoscale. We address this issue by developing operando freezing cryogenic electron microscopy (cryo-EM) to preserve battery interfaces in an active state for subsequent high-resolution characterization. We find that ion-depleted microenvironments form locally in the electrolyte adjacent to the lithium deposition interface in lithium metal batteries and are linked to heterogenous growth morphologies. These depleted environments arise locally even under conditions for which ion depletion is not predicted at steady state; this provides a mechanistic explanation for why dangerous lithium morphologies can still propagate in such systems and lead to thermal runaway. Operando freezing cryo-EM thus provides a method to directly visualize nanoscale heterogeneities that arise locally at electrochemical interfaces and play key roles in device failure.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,E↗
NASA NTRS1999

Multiphysics Simulation of Active Hypersonic Lip Cooling

This article describes the application of the Multidisciplinary Analysis (MDA) solver, Spectrum, in analyzing a hydrogen-cooled hypersonic cowl leading-edge structure. Spectrum, a multiphysics simulation code based on the finite element method, addresses compressible and incompressible fluid flow, structural, and thermal modeling, as well as the interactions between these disciplines. Fluid-solid-thermal interactions in a hydrogen impingement-cooled leading edge are predicted using Spectrum. Two- and semi-three-dimensional models are considered for a leading edge impingement coolant, concept under either specified external heat flux or aerothermodynamic heating from a Mach 5 external flow interaction. The solution accuracy is demonstrated from mesh refinement analysis. With active cooling, the leading edge surface temperature is drastically reduced from 1807 K of the adiabatic condition to 418 K. The internal coolant temperature profile exhibits a sharp gradient near channel/solid interface. Results from two different cooling channel configurations are also presented to illustrate the different behavior of alternative active cooling schemes.

Melis, Matthew E.↗