Simulating solid electrolyte interphase formation spanning 10 8 time scales with an atomically informed phase-field model
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Kena Zhang↗
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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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Energetic Neutral Atom (ENA) Emission Characteristics at the Moon and Mercury From 3D Regolith Simulations of Solar Wind Reflection
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P. S. Szabo↗
Characterization of simulated small-droplet fuel sprays
A two-fluid pneumatic atomizer operating at relatively high liquid and gas pressures produced water sprays that simulated small-droplet clouds of liquid fuel for use in studying vaporization and fuel-air mixing effects on combustor performance and emissions. To characterize the sprays, a scattered-light scanning instrument was developed and measurements of volume median or volume mean diameter, D sub V.5, were correlated with D sub O, W sub w, and W sub n, i.e., orifice diameter, water, and nitrogen gas flow rates, respectively, to give the general expression: D sub v.5 approx. (D sub o sup 0.2) (W sub w sup m) (W sub n sup n), which yields D sub v.5 = 45 (D sub o sup 0.2) (W sub w sup 0.2) (W sub w sup - 1.2). Values of D sub o, W sub w, and W sub n are in centimeters and grams/second, respectively. Farther downstream at an axial distance of 6.7 cm, exponent m increased from 0.2 to 0.4 and exponent n decreased from -1.2 to -1.0 and at a distance of 25 cm downstream of the atomizer, n decreased to -0.8. The increase in exponent m and decrease in exponent n was attributed to a loss of very small droplets from the spray due primarily to vaporization and diffusion effects on clouds of small droplets traveling a distance of 25 cm.
Ingebo, R. D.↗
Characterization of simulated small-droplet fuel sprays
A two-fluid pneumatic atomizer operating at relatively high liquid and gas pressures produced water sprays that simulated small-droplet clouds of liquid fuel for use in studying vaporization and fuel-air mixing effects on combustor performance and emissions. To characterize the sprays, a scattered-light scanning instrument was developed and measurements of volume median or volume mean diameter, D sub V.5, were correlated with D sub O, W sub w, and W sub n, i.e., orifice diameter, water, and nitrogen gas flow rates, respectively, to give the general expression: D sub v.5 approx. (D sub O sup 0.2) (W sub w sup m) (W sub n sup n), which yields D sub v.5 = 45 (D sub o sup 0.2) (W sub w sup 0.2) (W sub w sup -1.2). Values of D sub 0, W sub w, and W sub n are in centimeters and grams/second, respectively. Farther downstream at an axial distance of 6.7 cm, exponent m increased from 0.2 to 0.4 and exponent n decreased from -1.2 to -1.0 and at a distance of 25 cm downstream of the atomizer, n decreased to -0.8. The increase in exponent m and decrease in exponent n was attributed to a loss of very small droplets from the spray due primarily to vaporization and diffusion effects on clouds of small droplets traveling a distance of 25 cm.
Ingebo, R. D.↗
Molecular beam simulation of planetary atmospheric entry: Some recent results
Molecular beam sources for producing fast beams containing CO2 and atomic oxygen are discussed. Results pertinent to the design and calibration of mass spectrometer ion source for measurement of the Martian atmosphere during the free molecule portion of the entry trajectory are also presented. The shortcomings and advantages of the simulation technique are discussed. It is shown that an open cavity configuration retains sensitivity to atomic oxygen, provides reasonable signal enhancement from the stagnation effect, is not highly sensitive to pitch and yaw effects, and presents no unforeseen problems in measuring CO2 or atomic oxygen. The simulation techniques used provide assistance in designing, developing, and (potentially) in testing and calibrating the required flight instrument.
French, J. B.↗
Atomic Oxygen Durability Testing of an International Space Station Solar Array Validation Coupon
An International Space Station solar array validation coupon was exposed in a directed atomic oxygen beam for space environment durability testing at the NASA Lewis Research Center. Exposure to atomic oxygen and intermittent tensioning of the solar array were conducted to verify the solar array#s durability to low Earth orbital atomic oxygen and to the docking threat of plume loading both of which are anticipated over its expected mission life of fifteen years. The validation coupon was mounted on a specially designed rotisserie. The rotisserie mounting enabled the solar and anti-solar facing side of the array to be exposed to directed atomic oxygen in a sweeping arrival process replicating space exposure. The rotisserie mounting also enabled tensioning, in order to examine the durability of the array and its hinge to simulated plume loads. Flash testing to verify electrical performance of the solar array was performed with a solar simulator before and after the exposure to atomic oxygen and tensile loading. Results of the flash testing indicated little or no degradation in the solar array#s performance. Photographs were also taken of the array before and after the durability testing and are included along with comparisons and discussions in this report. The amount of atomic oxygen damage appeared minor with the exception of a very few isolated defects. There were also no indications that the simulated plume loadings had weakened or damaged the array, even though there was some erosion of Kapton due to atomic oxygen attack. Based on the results of this testing, it is apparent that the International Space Station#s solar arrays should survive the low Earth orbital atomic oxygen environment and docking threats which are anticipated over its expected mission life.
Forkapa, Mark J.↗
An atomically discrete model for interstitial solid solutions with f.c.c. metals - Thermodynamic properties
Thermodynamic properties of interstitial solid solutions with fcc metals from atomically discrete model by computer simulation
Mclellan, R. B.↗
Atomization of liquid sheets in high pressure airflow
An investigation of liquid sheet atomization is made with combustor simulated inlet air pressures varied from 0.10 to 2.1 MPa. Mean drop diameters are measured with an improved scanning radiometer and correlated with the liquid and air stream Reynolds numbers, RE(1) and RE(A) and the airstream pressure sensitive group GC(2). These data are used in the modeling of the combustion process.
Ingebo, R. D.↗
Electron stimulated desorption of atomic oxygen from silver
The electron stimulated desorption (ESD) of neutral oxygen atoms from polycrystalline silver and of oxygen ions from Ag(110) has been studied. Polycrystalline Ag charged with (16)O2 and (18)O2 and bombarded by low-energy electrons (approx 100 eV) under ultrahigh vacuum (UHV) conditions emitted O atom flux levels of 1 x 10 to the 12th power/sq cm/s at a Ag temperature of 300 C. The flux was detected with a quadrupole mass spectrometer operating in the appearance potential mode. The neutral cross section at about 100 C was determined to be 7 x 10 to the -19 sq cm. Ancillary experiments conducted in a UHV chamber equipped with a cylindrical mirror analyzer and rigged for ion energy distribution and ion angular distribution were used to study O ions desorbed from Ag(110). Two primary O(+) energies of 2.4 and 5.4 eV were detected from the Ag(110) after having been dosed with 2500 L of (16)O2. It also appears that in both experiments there was strong evidence for directionality of the emitted flux. The results of this study serve as a proof of concept for the development of a laboratory atomic oxygen beam generator that simulates the gas flux environment experienced by orbiting vehicles.
Outlaw, R. A.↗
Molecular arrangements and conformations of liquid n-tridecane chains confined between two hard walls
Monte Carlo simulations based on united CH2 atoms linked with fixed bond lengths and angles, and continuously varying torsional angles subject to appropriate interaction energies, were used to study liquid n-tridecane chains confined between two parallel hard walls with 5 mm separation. The molecules located in the central region are noted to be in very close agreement with ideal unperturbed chains. Nearly all the chain units in the first segmental layer adjacent to the walls belong to two-dimensional chains, and exhibit considerable orientational correlations between neighboring segments of different chains.
Vacatello, Michele↗
Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface
We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.
Paik, Sun M.↗
Enabling Computational Nanotechnology through JavaGenes in a Cycle Scavenging Environment
A genetic algorithm procedure is developed and implemented for fitting parameters for many-body inter-atomic force field functions for simulating nanotechnology atomistic applications using portable Java on cycle-scavenged heterogeneous workstations. Given a physics based analytic functional form for the force field, correlated parameters in a multi-dimensional environment are typically chosen to fit properties given either by experiments and/or by higher accuracy quantum mechanical simulations. The implementation automates this tedious procedure using an evolutionary computing algorithm operating on hundreds of cycle-scavenged computers. As a proof of concept, we demonstrate the procedure for evaluating the Stillinger-Weber (S-W) potential by (a) reproducing the published parameters for Si using S-W energies in the fitness function, and (b) evolving a "new" set of parameters using semi-empirical tightbinding energies in the fitness function. The "new" parameters are significantly better suited for Si cluster energies and forces as compared to even the published S-W potential.
Globus, Al↗
NASA Tech Briefs, May 2008
Topics covered inclde: Deployable Wireless Camera Penetrators; Hand-Held Units for Short-Range Wireless Biotelemetry; Wearable Wireless Telemetry System for Implantable BioMEMS Sensors; Electronic Escape Trails for Firefighters; Architecture for a High-to-Medium-Voltage Power Converter; 24-Way Radial Power Combiner/Divider for 31 to 36 GHz; Three-Stage InP Submillimeter-Wave MMIC Amplifier; Fast Electromechanical Switches Based on Carbon Nanotubes; Solid-State High-Temperature Power Cells; Fast Offset Laser Phase-Locking System; Fabricating High-Resolution X-Ray Collimators; Embossed Teflon AF Laminate Membrane Microfluidic Diaphragm Valves; Flipperons for Improved Aerodynamic Performance; System Estimates Radius of Curvature of a Segmented Mirror; Refractory Ceramic Foams for Novel Applications; Self-Deploying Trusses Containing Shape-Memory Polymers; Fuel-Cell Electrolytes Based on Organosilica Hybrid Proton Conductors; Molecules for Fluorescence Detection of Specific Chemicals; Cell-Detection Technique for Automated Patch Clamping; Redesigned Human Metabolic Simulator; Compact, Highly Stable Ion Atomic Clock; LiGa(OTf)(sub 4) as an Electrolyte Salt for Li-Ion Cells; Compact Dielectric-Rod White-Light Delay Lines; Single-Mode WGM Resonators Fabricated by Diamond Turning; Mitigating Photon Jitter in Optical PPM Communication; MACOS Version 3.31; Fiber-Optic Determination of N2, O2, and Fuel Vapor in the Ullage of Liquid-Fuel Tanks; Spiking Neurons for Analysis of Patterns; Symmetric Phase-Only Filtering in Particle-Image Velocimetry; Efficient Coupler for a Bessel Beam Dispersive Element; and Attitude and Translation Control of a Solar Sail Vehicle.
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GPS Based Autonomous Navigation Study for the Lunar Gateway
This paper describes and predicts the performance of a conceptual autonomous GPS-based navigation system for NASA's planned lunar Gateway. This system is based on the flight-proven Magnetospheric Multiscale (MMS) GPS navigation system, augmented with an earth-pointed high-gain antenna and with an option for an atomic clock. High-fidelity simulations, calibrated against MMS flight data and making use of GPS transmitter patterns from the GPS Antenna Characterization Experiment (ACE) project are developed for operation of the system in the Gateway Near-Rectilinear Halo Orbit (NRHO). The results indicate that GPS can provide an autonomous, realtime navigation capability with comparable, or superior, performance to traditional Deep Space Network approach with eight hours of tracking per day.
Winternitz, Luke B.↗
Quantum chemical calculations of interatomic potentials for computer simulation of solids
A comprehensive mathematical model by which the collective behavior of a very large number of atoms within a metal or alloy can accurately be simulated was developed. Work was done in order to predict and modify the strength of materials to suit our technological needs. The method developed is useful in studying atomic interactions related to dislocation motion and crack extension.
Source record↗
GMI-IPS: Python Processing Software for Aircraft Campaigns
NASA's Atmospheric Tomography Mission (ATom) seeks to understand the impact of anthropogenic air pollution on gases in the Earth's atmosphere. Four flight campaigns are being deployed on a seasonal basis to establish a continuous global-scale data set intended to improve the representation of chemically reactive gases in global atmospheric chemistry models. The Global Modeling Initiative (GMI), is creating chemical transport simulations on a global scale for each of the ATom flight campaigns. To meet the computational demands required to translate the GMI simulation data to grids associated with the flights from the ATom campaigns, the GMI ICARTT Processing Software (GMI-IPS) has been developed and is providing key functionality for data processing and analysis in this ongoing effort. The GMI-IPS is written in Python and provides computational kernels for data interpolation and visualization tasks on GMI simulation data. A key feature of the GMI-IPS, is its ability to read ICARTT files, a text-based file format for airborne instrument data, and extract the required flight information that defines regional and temporal grid parameters associated with an ATom flight. Perhaps most importantly, the GMI-IPS creates ICARTT files containing GMI simulated data, which are used in collaboration with ATom instrument teams and other modeling groups. The initial main task of the GMI-IPS is to interpolate GMI model data to the finer temporal resolution (1-10 seconds) of a given flight. The model data includes basic fields such as temperature and pressure, but the main focus of this effort is to provide species concentrations of chemical gases for ATom flights. The software, which uses parallel computation techniques for data intensive tasks, linearly interpolates each of the model fields to the time resolution of the flight. The temporally interpolated data is then saved to disk, and is used to create additional derived quantities. In order to translate the GMI model data to the spatial grid of the flight path as defined by the pressure, latitude, and longitude points at each flight time record, a weighted average is then calculated from the nearest neighbors in two dimensions (latitude, longitude). Using SciPya's Regular Grid Interpolator, interpolation functions are generated for the GMI model grid and the calculated weighted averages. The flight path points are then extracted from the ATom ICARTT instrument file, and are sent to the multi-dimensional interpolating functions to generate GMI field quantities along the spatial path of the flight. The interpolated field quantities are then written to a ICARTT data file, which is stored for further manipulation. The GMI-IPS is aware of a generic ATom ICARTT header format, containing basic information for all flight campaigns. The GMI-IPS includes logic to edit metadata for the derived field quantities, as well as modify the generic header data such as processing dates and associated instrument files. The ICARTT interpolated data is then appended to the modified header data, and the ICARTT processing is complete for the given flight and ready for collaboration. The output ICARTT data adheres to the ICARTT file format standards V1.1. The visualization component of the GMI-IPS uses Matplotlib extensively and has several functions ranging in complexity. First, it creates a model background curtain for the flight (time versus model eta levels) with the interpolated flight data superimposed on the curtain. Secondly, it creates a time-series plot of the interpolated flight data. Lastly, the visualization component creates averaged 2D model slices (longitude versus latitude) with overlaid flight track circles at key pressure levels. The GMI-IPS consists of a handful of classes and supporting functionality that have been generalized to be compatible with any ICARTT file that adheres to the base class definition. The base class represents a generic ICARTT entry, only defining a single time entry and 3D spatial positioning parameters. Other classes inherit from this base class; several classes for input ICARTT instrument files, which contain the necessary flight positioning information as a basis for data processing, as well as other classes for output ICARTT files, which contain the interpolated model data. Utility classes provide functionality for routine procedures such as: comparing field names among ICARTT files, reading ICARTT entries from a data file and storing them in data structures, and returning a reduced spatial grid based on a collection of ICARTT entries. Although the GMI-IPS is compatible with GMI model data, it can be adapted with reasonable effort for any simulation that creates Hierarchical Data Format (HDF) files. The same can be said of its adaptability to ICARTT files outside of the context of the ATom mission. The GMI-IPS contains just under 30,000 lines of code, eight classes, and a dozen drivers and utility programs. It is maintained with GIT source code management and has been used to deliver processed GMI model data for the ATom campaigns that have taken place to date.
Damon, M. R.↗
Continuous electron stimulated desorption using a ZrO2/Ag permeation membrane
During the development of an atomic oxygen beam generator for laboratory simulation of the atmospheric conditions in low earth orbit, a new technique for performing electron stimulated desorption (ESD) in a continuous manner has been developed. In this technique, oxygen permeates through an Ag membrane at elevated temperature thereby providing a continuous supply of oxygen atoms to the 1000-A ZrO2 coating at the vacuum interface. ESD then results in a large peak of neutral O2 molecules which ultimately decay into steady-state desorption. The ESD signal is linear with respect to primary beam flux (0.035 O2 molecules per electron at a primary beam energy of 1 keV) but nonlinear with respect to primary beam energy.
Outlaw, R. A.↗
Experimental and Numerical Investigation of Air Radiation in Superorbital Expanding Flow
To investigate air radiation in expanding flows and provide experimental data for validating associated computational models, experiments were conducted in the X2 expansion tunnel facility at the Centre for Hypersonics of the University of Queensland. A 54deg turning angle wedge model was employed to generate steady expanding flows with in flow total enthalpies of 50.7, 63.4 and 75.4 MJ/kg. VUV spectra from 118 to 180 nm were acquired across the wedge at three equispaced distances away from the top of the model, as well as through its top surface. High speed filtered images were also obtained by coupling a Shimadzu 1 MHz high speed camera to a bandpass filter to obtain calibrated images of the 777 nm oxygen triplet. Both the across-wedge VUV spectra and filtered images of the 777 nm atomic oxygen were compared with NEQAIR simulations, which were performed using flow field data from two-dimensional CFD simulations with two-temperature 11-species air chemistry utilising the in-house Navier-Stokes flow solver Eilmer3. Data extracted from consecutive frames of the filtered high speed images confirmed up to 8 s of available test time for the flow conditions tested. For the strongly radiating 149 and 174 nm atomic nitrogen lines, large disagreement between experimental data and NEQAIR predictions can be observed from the start of the expansion fan where the electron-ion recombination process commences. The spatial extent, or spans of the radiance profiles of the 149 and 174 nm N lines are significantly underpredicted by NEQAIR, and are very close to those of N, N+ and electron number density profiles, which follow that of flow density. The electron-ion recombination process is proposed as the main reason for these discrepancies. The comparisons between NEQAIR simulations and filtered images of the 777 nm oxygen triplet show good agreement in the post-shock compression region and the start of the expansion fan for the 63.4 MJ/kg condition, but with up to a factor of three overprediction by NEQAIR further downstream, which is attributed to electron-impact excitation. Similar trends are found with the 75.4 MJ/kg condition, with reduced level of agreement in the compression region, which can be due to uncertainties in inflow condition.
expansion tube↗