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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

AladynPi – Adaptive Neural Network Molecular Dynamics Simulation Code with Physically Informed Potential: Computational Materials Mini-Application

This report provides an overview and description of commands used in the Computational Materials mini-application, AladynPi. AladynPi is an extension of a previously released mini-application, Aladyn (https://github.com/nasa/aladyn; Yamakov, V.I., and Glaessgen, E.H., NASA/TM-2018-220104). Aladyn and AladynPi are basic molecular dynamics codes written in FORTRAN 2003, which are designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory method. An input for the ANN is a set of structure coefficients, characterizing the local atomic environment of each atom, for which the atomic energy is obtained in the ANN inference process. In Aladyn, the ANN gives directly the energy of interatomic interactions. In AladynPi, the ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). The parameterized BOP function is then used to calculate the energy. AladynPi code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing manycore architectures based on graphic processing units (GPUs). The effort is supported by the High Performance Computing incubator (HPCi) project at NASA Langley Research Center.

Yamakov, Vesselin I.↗
NASA NTRS2012

Development of a PEMFC Power System with Integrated Balance of Plant

Autonomous Underwater Vehicles (AUV s) have received increasing attention in recent years as military and commercial users look for means to maintain a mobile and persistent presence in the undersea world. Compact, neutrally buoyant power systems are needed for both small and large vehicles. Batteries are usually employed in these applications, but the energy density and therefore the mission duration are limited with current battery technology. At a certain energy or mission duration requirement, other means to get long duration power become feasible. For example, above 10 kW-hrs liquid oxygen and hydrogen have better specific energy than batteries and are preferable for energy storage as long as a compact system of about 100 W/liter is achievable to convert the chemical energy in these reactants into power. Other reactant forms are possible, such as high pressure gas, chemical hydrides or oxygen carriers, but it is essential that the power system be small and light weight. Recent fuel cell work, primarily focused on NASA applications, has developed power systems that can meet this target power density. Passive flow-through systems, using ejector driven reactant (EDR) flow, integrated into a compact balance of plant have been developed. These systems are thermally and functionally integrated in much the same way as are automotive, air breathing fuel cell systems. These systems fit into the small volumes required for AUV and future NASA applications. Designs have been developed for both a 21" diameter and a larger diameter (LD) AUV. These fuel cell systems occupy a very small portion of the overall energy system, allowing most of the system volume to be used for the reactants. The fuel cell systems have been optimized to use reactants efficiently with high stack efficiency and low parasitic losses. The resulting compact, highly efficient fuel cell system provides exceptional reactant utilization and energy density. Key design variables and supporting test data are presented. Future development activities are described.

Wynne, B.↗
NASA NTRS1996

Displacement Energies for Nanorods

The geometries have been optimized and harmonic frequencies computed for three small hydrocarbon rods. The two lowest unique frequencies correspond to a torsion and a bend of the rods. The energy to bend or twist the rods has been computed by adding a fraction of the normal coordinate corresponding to these two modes to the equilibrium geometry. The density functional theory (using B3LYP) and self-consistent field (SCF) results are very similar for all properties considered.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1996

On the Reaction of FNO2 with CH3, t-butyl, and C13H21

Theoretical studies are reported for the reaction of FN02 with the radicals CH3, t-butyl, and C13H21, which are templates for the radical site of a hydrogenated diamond surface. All structures axe fully optimized using density functional theory (DFT) based on the B3LYP functional. Calibration calculations axe performed for CH3 + FNO2 using the coupled cluster approach, the the internally contracted multireference configuration. interaction method, and second order perturbation theory based upon complete active space SCF (CASSCF) reference wave function. These calibration calculations support the B3LYP approach for the calculation of bond energies, but show the B3LYP barrier is too low. Combining the calibration calculations with the larger clusters yields our best estimate of a barrier of about 10 kcal/mol. for the reaction of FNO2 with a radical site on hydrogenated diamond.

Thuemmel, H. T.↗
NASA NTRS1995

Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2015

Energy and Spectroscopic Characterization of the Isomers of C4H3-, C6H3-, and C6H5-

Organic and inorganic molecules, neutral and ions have been observed in the interstellar medium. A few anions of organic molecules have also been observed recently. The Cassini spacecraft in the upper atmosphere of Titan has observed anions of large organic molecules. In this project we have studied the physical and spectroscopic properties of C4H3-, C6H3-, and C6H5-. We have optimized the geometrical structures of all low-lying isomers of the anions, calculated rotational, and harmonic vibrational frequencies of the anions mentioned above using the B3LYP density functional along with the augmented correlation consistent polar valence triple zeta (aug-cc-pVTZ) basis set. We have found many low-lying isomers on the potential energy surface of these anions.

Energy↗
NASA NTRS2002

Optimized Vertex Method and Hybrid Reliability

A method of calculating the fuzzy response of a system is presented. This method, called the Optimized Vertex Method (OVM), is based upon the vertex method but requires considerably fewer function evaluations. The method is demonstrated by calculating the response membership function of strain-energy release rate for a bonded joint with a crack. The possibility of failure of the bonded joint was determined over a range of loads. After completing the possibilistic analysis, the possibilistic (fuzzy) membership functions were transformed to probability density functions and the probability of failure of the bonded joint was calculated. This approach is called a possibility-based hybrid reliability assessment. The possibility and probability of failure are presented and compared to a Monte Carlo Simulation (MCS) of the bonded joint.

Smith, Steven A.↗
NASA NTRS2013

Development of a High Reliability Compact Air Independent PEMFC Power System

Autonomous Underwater Vehicles (AUV's) have received increasing attention in recent years as military and commercial users look for means to maintain a mobile and persistent presence in the undersea world. Compact, neutrally buoyant power systems are needed for both small and large vehicles. Historically, batteries have been employed in these applications, but the energy density and therefore mission duration are limited with current battery technologies. Vehicles with stored energy requirements greater than approximately 10 kWh have an alternate means to get long duration power. High efficiency Proton Exchange Membrane (PEM) fuel cell systems utilizing pure hydrogen and oxygen reactants show the potential for an order of magnitude energy density improvement over batteries as long as the subsystems are compact. One key aspect to achieving a compact and energy dense system is the design of the fuel cell balance of plant (BOP). Recent fuel cell work, initially focused on NASA applications requiring high reliability, has developed systems that can meet target power and energy densities. Passive flow through systems using ejector driven reactant (EDR) circulation have been developed to provide high reactant flow and water management within the stack, with minimal parasitic losses compared to blowers. The ejectors and recirculation loops, along with valves and other BOP instrumentation, have been incorporated within the stack end plate. In addition, components for water management and reactant conditioning have been incorporated within the stack to further minimize the BOP. These BOP systems are thermally and functionally integrated into the stack hardware and fit into the small volumes required for AUV and future NASA applications to maximize the volume available for reactants. These integrated systems provide a compact solution for the fuel cell BOP and maximize the efficiency and reliability of the system. Designs have been developed for multiple applications ranging from less than 1 kWe to 70 kWe. These systems occupy a very small portion of the overall energy system, allowing most of the system volume to be used for reactants. The fuel cell systems have been optimized to use reactants efficiently with high stack efficiency and low parasitic losses. The resulting compact, highly efficient fuel cell system provides exceptional reactant utilization and energy density. Key design variables and supporting test data are presented. Future development activities are described.

Vasquez, Arturo↗
NASA NTRS2004

Bayesian Vision for Shape Recovery

We present a new Bayesian vision technique that aims at recovering a shape from two or more noisy observations taken under similar lighting conditions. The shape is parametrized by a piecewise linear height field, textured by a piecewise linear irradiance field, and we assume Gaussian Markovian priors for both shape vertices and irradiance variables. The observation process. also known as rendering, is modeled by a non-affine projection (e.g. perspective projection) followed by a convolution with a piecewise linear point spread function. and contamination by additive Gaussian noise. We assume that the observation parameters are calibrated beforehand. The major novelty of the proposed method consists of marginalizing out the irradiances considered as nuisance parameters, which is achieved by Laplace approximations. This reduces the inference to minimizing an energy that only depends on the shape vertices, and therefore allows an efficient Iterated Conditional Mode (ICM) optimization scheme to be implemented. A Gaussian approximation of the posterior shape density is computed, thus providing estimates both the geometry and its uncertainty. We illustrate the effectiveness of the new method by shape reconstruction results in a 2D case. A 3D version is currently under development and aims at recovering a surface from multiple images, reconstructing the topography by marginalizing out both albedo and shading.

Jalobeanu, Andre↗
NASA NTRS2013

NASA Tech Briefs, April 2013

Topics covered include: Fully Integrated, Miniature, High-Frequency Flow Probe Utilizing MEMS Leadless SOI Technology; Nanoscale Surface Plasmonics Sensor With Nanofluidic Control; Advanced Dispersed Fringe Sensing Algorithm for Coarse Phasing Segmented Mirror Telescopes; Neural Network Back-Propagation Algorithm for Sensing Hypergols; Bulk Moisture and Salinity Sensor; Change-Based Satellite Monitoring Using Broad Coverage and Targetable Sensing; Circularly Polarized Microwave Antenna Element with Very Low Off-Axis Cross-Polarization; Ultra-Low Heat-Leak, High-Temperature Superconducting Current Leads for Space Applications; Flash Cracking Reactor for Waste Plastic Processing; An Automated Safe-to-Mate (ASTM) Tester; Wireless Chalcogenide Nanoionic-Based Radio-Frequency Switch; Compute Element and Interface Box for the Hazard Detection System; DOT Transmit Module; Composite Aerogel Multifoil Protective Shielding; Li-Ion Electrolytes with Improved Safety and Tolerance to High-Voltage Systems; Polymer-Reinforced, Non-Brittle, Lightweight Cryogenic Insulation; Controlled, Site-Specific Functionalization of Carbon Nanotubes with Diazonium Salts; Regenerable Sorbent for CO2 Removal; Sprayable Aerogel Bead Compositions With High Shear Flow Resistance and High Thermal Insulation Value; Lexan Linear Shaped Charge Holder with Magnets and Backing Plate; Robotic Ankle for Omnidirectional Rock Anchors; Wind, Wave, and Tidal Energy Without Power Conditioning; An Active Heater Control Concept to Meet IXO Type Mirror Module Thermal-Structural Distortion Requirement; Waterless Clothes-Cleaning Machine; Integrated Electrical Wire Insulation Repair System; LVGEMS Time-of-Flight Mass Spectrometry on Satellites; Surface Inspection Tool for Optical Detection of Surface Defects; Per-Pixel, Dual-Counter Scheme for Optical Communications; Certification-Based Process Analysis; Surface Navigation Using Optimized Waypoints and Particle Swarm Optimization; Smart-Divert Powered Descent Guidance to Avoid the Backshell Landing Dispersion Ellipse; Estimating Foreign-Object-Debris Density from Photogrammetry Data; Adaptive Sampling of Spatiotemporal Phenomena with Optimization Criteria; Building a 2.5D Digital Elevation Model From 2D Imagery; Eyes on the Earth 3D; Target Trailing With Safe Navigation for Maritime Autonomous Surface Vehicles; Adams-Based Rover Terramechanics and Mobility Simulator - ARTEMIS; ISTP CDF Skeleton Editor; Uplink Summary Generator (ULSGEN) Version 1.0; Robotics On-Board Trainer (ROBoT); Software Engineering Tools for Scientific Models; Automatic Data Filter Customization Using a Genetic Algorithm; Tracker Toolkit; Towards Efficient Scientific Data Management Using Cloud Storage; On a Formal Tool for Reasoning About Flight Software Cost Analysis; A Nanostructured Composites Thermal Switch Controls Internal and External Short Circuit in Lithium Ion Batteries; Spacecraft Crew Cabin Condensation Control; and Functional Near-Infrared Spectroscopy Signals Measure Neuronal Activity in the Cortex.

Source record↗
NASA NTRS1978

The TELEC - A plasma type of direct energy converter

The Thermo-Electronic Laser Energy Converter (TELEC) is a high-power density plasma device designed to convert a 10.6-micron CO2 laser beam into electric power. Electromagnetic radiation is absorbed in plasma electrons, creating a high-electron temperature. Energetic electrons diffuse from the plasma and strike two electrodes having different areas. The larger electrode collects more electrons and there is a net transport of current. An electromagnetic field is generated in the external circuit. A computer program has been designed to analyze TELEC performance allowing parametric variation for optimization. Values are presented for TELEC performance as a function of cesium pressure and for current density and efficiency as a function of output voltage. Efficiency is shown to increase with pressure, reaching a maximum over 45%.

Britt, E. J.↗
NASA NTRS1994

A Comparison of Density Functional Theory with Ab initio Approaches for Systems Involving First Transition Row Metals

Density functional theory (DFT) is found to give a better description of the geometries and vibrational frequencies of FeL and FeL(sup +) systems than second order Moller Plesset perturbation theory (MP2). Namely, the DFT correctly predicts the shift in the CO vibrational frequency between free CO and the Sigma(sup -) state of FeCO and yields a good result for the Fe-C distance in the quartet states of FeCH4(+) 4 These are properties where the MP2 results are unsatisfactory. Thus DFT appears to be an excellent approach for optimizing the geometries and computing the zero-point energies of systems containing first transition row atoms. Because the DFT approach is biased in favor of the 3d(exp 7) occupation, whereas the more traditional approaches are biased in favor of the 3d(exp 6) occupation, differences are found in the relative ordering of states. It is shown that if the dissociation is computed to the most appropriate atomic asymptote and corrected to the ground state asymptote using the experimental separations, the DFT results are in good agreement with high levels of theory. The energetics at the DFT level are much superior to the MP2 and in most cases in good agreement with high levels of theory.

Ricca, Alessandra↗
NASA NTRSDate not supplied

Ab initio ground states of strongly-correlated materials on quantum computers

The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving accurate many-body Hamiltonians including strong correlations, representing a subspace of interest of a material, using density functional theory calculations as a starting point. However, the solution of these material-specific models can scale exponentially on classical computers, constituting a challenge. Here we propose that utilizing quantum computers for obtaining the properties of downfolded Hamiltonians yields an accurate description of the ground state properties of strongly-correlated systems, while circumventing the exponential scaling problem. We benchmark the solution of Hubbard-like models obtained through downfolding by utilizing a classical tensor network implementation of variational quantum eigensolvers (VQE), and we reveal a strategy for driving the optimization through a hybrid minimization of the energy and maximization of the overlap with an approximate solution obtained through low-cost computational methods. This results in a reduction of the energy error by orders of magnitude compared to conventional VQE approaches, and allows us to reproduce long-range correlations for the first time. We demonstrate our first-principles approach for diverse strongly-correlated materials, correctly predicting the antiferromagnetic state of one-dimensional cuprate Ca 2 CuO 3 , the excitonic ground state of monolayer WTe2, and the charge-ordered state of correlated metal SrVO 3 . Our efficient computational implementation allows us to simulate large systems with up to 54 qubits and encompassing up to four correlated bands, which is indicative of the complexity that our framework can address.

Antonios M Alvertis↗
NASA NTRS2001

Model For Bending Actuators That Use Electrostrictive Graft Elastomers

Recently, it was reported that an electrostrictive graft elastomer exhibits large electric field-induced strain (4%). Combined with its high mechanical modulus, the elastomer can offer very promising electromechanical properties, in terms of output mechanical energy density, for an electroactive polymeric material. Therefore, it has been considered as one of the candidates that can be used in high performance, low mass actuation devices in many aerospace applications. Various bilayer- based bending actuators have been designed and fabricated. An analytic model based on beam theory in the strength of materials has been derived for the transverse deflection, or curvature, and the longitudinal strain of the bi-layer beam. The curvature and strain are functions of the applied voltage and the thickness, width, and Young s modulus of the active and passive layers. The model can be used to optimize the performance of electrostrictive graft elastomer-based actuators to meet the requirements of various applications. In this presentation, optimization and sensitivity studies are applied to the bending performance of such actuators.

Costen, Robert C.↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
NASA NTRS2007

NASA Tech Briefs, July 2007

Topics covered include: Miniature Intelligent Sensor Module; "Smart" Sensor Module; Portable Apparatus for Electrochemical Sensing of Ethylene; Increasing Linear Dynamic Range of a CMOS Image Sensor; Flight Qualified Micro Sun Sensor; Norbornene-Based Polymer Electrolytes for Lithium Cells; Making Single-Source Precursors of Ternary Semiconductors; Water-Free Proton-Conducting Membranes for Fuel Cells; Mo/Ti Diffusion Bonding for Making Thermoelectric Devices; Photodetectors on Coronagraph Mask for Pointing Control; High-Energy-Density, Low-Temperature Li/CFx Primary Cells; G4-FETs as Universal and Programmable Logic Gates; Fabrication of Buried Nanochannels From Nanowire Patterns; Diamond Smoothing Tools; Infrared Imaging System for Studying Brain Function; Rarefying Spectra of Whispering-Gallery-Mode Resonators; Large-Area Permanent-Magnet ECR Plasma Source; Slot-Antenna/Permanent-Magnet Device for Generating Plasma; Fiber-Optic Strain Gauge With High Resolution And Update Rate; Broadband Achromatic Telecentric Lens; Temperature-Corrected Model of Turbulence in Hot Jet Flows; Enhanced Elliptic Grid Generation; Automated Knowledge Discovery From Simulators; Electro-Optical Modulator Bias Control Using Bipolar Pulses; Generative Representations for Automated Design of Robots; Mars-Approach Navigation Using In Situ Orbiters; Efficient Optimization of Low-Thrust Spacecraft Trajectories; Cylindrical Asymmetrical Capacitors for Use in Outer Space; Protecting Against Faults in JPL Spacecraft; Algorithm Optimally Allocates Actuation of a Spacecraft; and Radar Interferometer for Topographic Mapping of Glaciers and Ice Sheets.

Source record↗
NASA NTRS2000

An Experimental and Mathematical Study to Evaluate the Role of Ultrasonic Energy in Promoting Microstructural Uniformity During Controlled Directional Solidification Processing

There are many commercially relevant metal and non-metal "alloy" systems that separate into two different liquids upon cooling from a higher temperature. Consequently during solidification processing the inherent density differences between the two liquid phases leads to rapid, gravity driven, separation and severe segregation, a factor that significantly compromises the desired material properties. Processing in a microgravity environment minimizes settling but segregation still occurs due to gravity independent wetting and coalescence phenomena. This presentation reports on experiments that utilized succinonitrile-glycerol mixtures, a transparent system that 1) separates into two liquids upon cooling and 2) is also well established as an analogue to solidification phenomena observed in metals. Segregation was significantly reduced when the mixtures were subjected to ultrasonic energy during directional solidification processing. The processing parameters introduced by this application have been evaluated in view of optimizing dispersion uniformity. The improvement is in good agreement with a novel model that 1) predicts the achievable size of the droplets as a function of applied ultrasonic energy and then 2) calculates their relative sinking velocity through the bulk liquid.

Grugel, R. N.↗
NASA NTRS1995

Methodologies to determine forces on bones and muscles of body segments during exercise, employing compact sensors suitable for use in crowded space vehicles

Work under this grant was carried out by the author and by a graduate research assistant. An instrumented bicycle ergometer was implemented focusing on the stated objective: to estimate the forces exerted by each muscle of the feet, calf, and thigh of an individual while bicycling. The sensors used were light and compact. These were probes to measure muscle EMG activity, miniature accelerometers, miniature load sensors, and small encoders to measure angular positions of the pedal. A methodology was developed and implemented to completely describe the kinematics of the limbs using data from the sensors. This work has been published as a Master's Thesis by the Graduate student supported by the grant. The instrumented ergometer along with the sensors and instrumentation were tested during a KC-135 Zero-Gravity flight in July, 1994. A complete description of the system and the tests performed have been published as a report submitted to NASA Johnson Space Center. The data collected during the KC-135 flight is currently being processed so that a kinematic description of the bicycling experiment will be soon determined. A methodology to estimate the muscle forces has been formulated based on previous work. The methodology involves the use of optimization concepts so that the individual muscle forces that represent variables in dynamic equations of motion may be estimated. Optimization of a criteria (goal) function such as minimization of energy will be used along with constraint equations defined by rigid body equations of motion. Use of optimization principles is necessary, because the equations of motion alone constitute an indeterminate system of equations with respect to the large amount of muscle forces which constitute the variables in these equations. The number of variables is reduced somewhat by using forces measured by the load cells installed on the pedal. These load cells measure pressure and shear forces on the foot. The author and his collaborators at NASA and at the University of Alabama, Tuscaloosa, are continuing the work of reducing the experimental data from the KC-135 flight, and the implementation of the optimization methods to estimate muscle forces. As soon as results from these efforts are available, they will be published in reputable journals. Results of this work will impact studies addressing bone density loss and development of countermeasures to minimize bone loss in zero gravity conditions. By analyzing muscle forces on Earth and in Space during exercise, scientists could eventually formulate new exercises and machines to help maintain bone density. On Earth, this work will impact studies concerning arthritis, and will provide the means to study possible exercise countermeasures to minimize arthritis problems.

Figueroa, Fernando↗