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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A Bottom-Up Approach to Rational Design of Crystalline Materials: Investigation of Vibronic Coherences Underlying Exciton Dynamics in Semiconductors

In this project we uncovered structure-function relationships of donor-acceptor co-crystals used to develop next-generation optoelectronic devices. Unraveling the photodynamics of molecular crystalline materials poses many challenges for spectroscopy due to broad, overlapping features representing numerous underlying dynamical processes. This leads researchers to make many assumptions about the dynamics of a system in choosing an appropriate kinetic fitting model. Computationally, electronic structure methods are either prohibitively expensive or underdeveloped for computing the excited state structure of molecular materials, especially states that exhibit charge transfer. Researchers must therefore perform calculations of excited electronic states using truncated models of molecular materials. Here we present a joint experimental-theoretical approach to bridging the gap between the photodynamics of a molecular material and its constituent molecules. We focus our efforts on quantifying the timescales and mechanisms of photoexcitation in donor-acceptor co-crystals and donor-acceptor dimers where the lowest-lying excited state is characterized by charge transfer from the donor to the acceptor. We employ ultrafast UV pump, UV-Vis probe transient absorption spectroscopy to unravel the time-resolved spectroscopic signatures of the photodynamics in both the crystalline material and donor-acceptor dimers in solution. We perform electronic structure and excited state dynamics calculations of the dimers to inform kinetic fitting models and assign the spectral features. The photodynamics of the crystal vs. dimer systems have many similarities, enabling unprecedented insights into the formation and evolution of charge transfer excitons in the crystalline systems.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Flight Test Design and Implementation for Independent Surveillance of an Airspace Through a Distributed Ground Sensing Network

The paper presents a system architecture for distributed sensing, networking and computing, its hardware implementation, and execution of initial flight experiments to validate theoretical findings. It induces development of distributed sensing requirements, framework, and architecture, development of distributed ground node hardware prototypes, integration of all nodes and testing of baseline functionalities, integration of in-house developed perception, migration and tracking software packages, establishing flight scenario and flyable path for a selected UAS, flying the air vehicle along the path, recording sensors measurements, pre-processing them and transferring the resulting data to an optimal computing center. It also addresses the challenges related to pre-flight hardware calibration, clock synchronization, sensor registration and establishing a communication network. Sensors data processing results demonstrate the functionality of the presented distributed architecture and satisfactory performance of the applied technologies.

Distributed sensing↗
DOE OSTI2025

Development and transferability of neural-network models for plasma-surface interactions

Plasma-surface interactions are increasingly critical to modern technologies; yet, accurate molecular dynamics simulations remain limited by the capabilities of interatomic potentials. Deep Potentials (DPs) promise to revolutionize the field by providing a systematic method for producing accurate interatomic potentials. The primary challenge of DP development is selecting a dataset, which efficiently spans the set of atomic environments one expects to encounter in the subsequent molecular dynamics simulations. The computational cost of density functional theory calculations, which are the typical basis for DP development, makes it impossible to directly verify the quality of a given DP. To address this challenge, we explore the development of a deep-learned interatomic potential, “DeepREBO,” trained to reproduce the behavior of the REBO2 empirical potential, enabling direct validation of training methodology and transferability. Using an active learning framework, we begin with a minimal dataset and iteratively expand it to train a Deep Potential-Smooth Edition model that faithfully reproduces REBO2 results for 25 eV hydrogen bombardment of diamond (001), a particularly challenging case. We show that small, carefully curated datasets can outperform large, unguided ones, with effective models requiring fewer than 15 000 snapshots. Subsequent transferability tests demonstrate that while DeepREBO generalizes well to diamond (111) surfaces, performance degrades for amorphous carbon or higher-energy impacts, highlighting the need for use-case-specific training data. We also evaluate methods to improve short-range repulsion. This study outlines best practices for training robust deep potentials and underscores the importance of dataset design for predictive plasma simulations.

Ab-initio molecular dynamics↗
DOE OSTI2025

Bottom-Up Simulation, Reconstruction, and Quantification of Macromolecule Sequences from Experimental Polymerizations

Motivated by the canonical sequence–structure–function paradigm, tools to characterize chemical patterning in natural biomacromolecules, from proteins to nucleic acids, have grown exponentially in recent years. However, analogous strategies for synthetic macromolecules remain in nascent stages, complicated by sequence polydispersity and analytical limitations. To address this, we have developed a comprehensive and open-source Python package, PRISM (polymer rate insights and sequence modeling), an end-to-end workflow that provides a path from experimental kinetics measurements to quantitative and qualitative metrics for describing chemical patterning in stochastic polymers. First, a numerical integration strategy was constructed to simulate and fit experimental data from reversible addition–fragmentation chain transfer (RAFT) polymerization kinetics, enabling the facile estimation of relevant reactivity ratios. These ratios were then used in a mechanism-specific stochastic kinetic simulation strategy to simulate sequence ensembles corresponding to model systems spanning experimental copolymers, classes of statistical polymers (e.g., alternating, block, and gradient), and multiblock copolymers. Lastly, inspired by sequence homology metrics from bioinformatics, we introduce visualization strategies and quantitative metrics to facilitate comparisons of different sequence ensembles. As the sequence–structure–function paradigm becomes increasingly central in de novo design of synthetic macromolecules, this toolkit provides a first step toward accurate and representative sequence description and featurization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries

Abstract Two major challenges hinder the advance of aqueous zinc metal batteries for sustainable stationary storage: (1) achieving predominant Zn-ion (de)intercalation at the oxide cathode by suppressing adventitious proton co-intercalation and dissolution, and (2) simultaneously overcoming Zn dendrite growth at the anode that triggers parasitic electrolyte reactions. Here, we reveal the competition between Zn 2+ vs proton intercalation chemistry of a typical oxide cathode using ex-situ/ operando techniques, and alleviate side reactions by developing a cost-effective and non-flammable hybrid eutectic electrolyte. A fully hydrated Zn 2+ solvation structure facilitates fast charge transfer at the solid/electrolyte interface, enabling dendrite-free Zn plating/stripping with a remarkably high average coulombic efficiency of 99.8% at commercially relevant areal capacities of 4 mAh cm −2 and function up to 1600 h at 8 mAh cm −2 . By concurrently stabilizing Zn redox at both electrodes, we achieve a new benchmark in Zn-ion battery performance of 4 mAh cm −2 anode-free cells that retain 85% capacity over 100 cycles at 25 °C. Using this eutectic-design electrolyte, Zn | |Iodine full cells are further realized with 86% capacity retention over 2500 cycles. The approach represents a new avenue for long-duration energy storage.

25 ENERGY STORAGE↗
NASA NTRS1979

Communication architecture for large geostationary platforms

Large platforms have been proposed for supporting multipurpose communication payloads to exploit economy of scale, reduce congestion in the geostationary orbit, provide interconnectivity between diverse earth stations, and obtain significant frequency reuse with large multibeam antennas. This paper addresses a specific system design, starting with traffic projections in the next two decades and discussing tradeoffs and design approaches for major components including: antennas, transponders, and switches. Other issues explored are selection of frequency bands, modulation, multiple access, switching methods, and techniques for servicing areas with nonuniform traffic demands. Three-major services are considered: a high-volume trunking system, a direct-to-user system, and a broadcast system for video distribution and similar functions. Estimates of payload weight and d.c. power requirements are presented. Other subjects treated are: considerations of equipment layout for servicing by an orbit transfer vehicle, mechanical stability requirements for the large antennas, and reliability aspects of the large number of transponders employed.

Bond, F. E.↗
NASA NTRS1987

Stability studies of Solar Optical Telescope dynamics

The Solar Optical Telescope (SOT) is designed to operate as an attached payload mounted on the Instrument Pointing System (IPS) in the cargo bay of the Shuttle Orbiter. Pointing and control of SOT is accomplished by an active Articulated Primary Mirror (APM), an active Tertiary Mirror (TM), an elaborate set of optical sensors, electromechanical actuators and programmable controllers. The structural interactions of this complex control system are significant factors in the stability of the SOT. The preliminary stability study results of the SOT dynamical system are presented. Structural transfer functions obtained from the NASTRAN model of the structure were used. These studies apply to a single degree of freedom (elevation). Fully integrated model studies will be conducted in the future.

Gullapalli, Sarma N.↗
NASA NTRS2015

Modulation Transfer Function of Infrared Focal Plane Arrays

Modulation transfer function (MTF) is the ability of an imaging system to faithfully image a given object. The MTF of an imaging system quantifies the ability of the system to resolve or transfer spatial frequencies. In this presentation we will discuss the detail MTF measurements of 1024x1024 pixels mid -wavelength and long- wavelength quantum well infrared photodetector, and 320x256 pixels long- wavelength InAs/GaSb superlattice infrared focal plane arrays (FPAs). Long wavelength Complementary Barrier Infrared Detector (CBIRD) based on InAs/GaSb superlattice material is hybridized to recently designed and fabricated 320x256 pixel format ROIC. The n-type CBIRD was characterized in terms of performance and thermal stability. The experimentally measured NE delta T of the 8.8 micron cutoff n-CBIRD FPA was 18.6 mK with 300 K background and f/2 cold stop at 78K FPA operating temperature. The horizontal and vertical MTFs of this pixel fully delineated CBIRD FPA at Nyquist frequency are 49% and 52%, respectively.

long-wave infrared↗
NASA NTRS2016

Multi-Disciplinary, Multi-Fidelity Discrete Data Transfer Using Degenerate Geometry Forms

In a typical multi-fidelity design process, different levels of geometric abstraction are used for different analysis methods, and transitioning from one phase of design to the next often requires a complete re-creation of the geometry. To maintain consistency between lower-order and higher-order analysis results, Vehicle Sketch Pad (OpenVSP) recently introduced the ability to generate and export several degenerate forms of the geometry, representing the type of abstraction required to perform low- to medium-order analysis for a range of aeronautical disciplines. In this research, the functionality of these degenerate models was extended, so that in addition to serving as repositories for the geometric information that is required as input to an analysis, the degenerate models can also store the results of that analysis mapped back onto the geometric nodes. At the same time, the results are also mapped indirectly onto the nodes of lower-order degenerate models using a process called aggregation, and onto higher-order models using a process called disaggregation. The mapped analysis results are available for use by any subsequent analysis in an integrated design and analysis process. A simple multi-fidelity analysis process for a single-aisle subsonic transport aircraft is used as an example case to demonstrate the value of the approach.

Olson, Erik D.↗
NASA NTRSDate not supplied

Analysis of Oxygen Liquefaction with Transient Flow Rates for ISRU Systems

Human occupation of lunar and Martian surfaces requires in-situ resource utilization (ISRU) to create a sustainable environment with the limited resources available in space. Fuel and oxidizer generation is essential for developing a refueling capability for spacecraft, significantly reducing the propellant mass required for landing. Liquefaction systems are a key step in producing and storing cryogenic liquids such as oxygen, hydrogen, and methane. All those fluids are critical to propulsion, life support, and other spacecraft systems. NASA has previously confirmed the presence of water on the Moon and an electrolysis process can be used to separate the oxygen from the hydrogen molecules. Oxygen has also been found within lunar regolith and can be separated through ISRU processes. The extracted oxygen gas can then be liquefied inside a storage tank with tube-on-tank heat exchangers for future use as an oxidizer for propellants. While steady state liquefaction performance is easy to model, power limitations and cyclical environments caused by the change in Sun exposure between day and night periods potentially call for transient operations. The following analysis was performed using the Thermal Desktop software to investigate how various transient gaseous oxygen (GOX) flow rates impact the production and storage of liquid oxygen (LOX) in a 1-g liquefaction system. Variations of sinusoidal and exponential step functions were selected to model potential GOX flow rates that could be experienced by ISRU systems on lunar or Martian surfaces. This early computational analysis provides some insight on how transient operations impact oxygen liquefaction systems and helps illustrate operational questions to explore experimentally throughout the design process.

Cryogenic Fluid Management↗
NASA NTRS2011

High Level Architecture Distributed Space System Simulation for Simulation Interoperability Standards Organization Simulation Smackdown

Modeling and Simulation plays a very important role in mission design. It not only reduces design cost, but also prepares astronauts for their mission tasks. The SISO Smackdown is a simulation event that facilitates modeling and simulation in academia. The scenario of this year s Smackdown was to simulate a lunar base supply mission. The mission objective was to transfer Earth supply cargo to a lunar base supply depot and retrieve He-3 to take back to Earth. Federates for this scenario include the environment federate, Earth-Moon transfer vehicle, lunar shuttle, lunar rover, supply depot, mobile ISRU plant, exploratory hopper, and communication satellite. These federates were built by teams from all around the world, including teams from MIT, JSC, University of Alabama in Huntsville, University of Bordeaux from France, and University of Genoa from Italy. This paper focuses on the lunar shuttle federate, which was programmed by the USRP intern team from NASA JSC. The shuttle was responsible for provide transportation between lunar orbit and the lunar surface. The lunar shuttle federate was built using the NASA standard simulation package called Trick, and it was extended with HLA functions using TrickHLA. HLA functions of the lunar shuttle federate include sending and receiving interaction, publishing and subscribing attributes, and packing and unpacking fixed record data. The dynamics model of the lunar shuttle was modeled with three degrees of freedom, and the state propagation was obeying the law of two body dynamics. The descending trajectory of the lunar shuttle was designed by first defining a unique descending orbit in 2D space, and then defining a unique orbit in 3D space with the assumption of a non-rotating moon. Finally this assumption was taken away to define the initial position of the lunar shuttle so that it will start descending a second after it joins the execution. VPN software from SonicWall was used to connect federates with RTI during testing and the Smackdown event. HLA software from Pitch Technology and MAK Technology were used to edit and extend FOM and provide HLA services for federation execution. The SISO Smackdown event for 2011 was held in Boston, Massachusetts. The federation execution lasted for one hour, and the event was very successful in catching the attention of university students and faculties.

Li, Zuqun↗
NASA NTRS1996

Heat and Momentum Transfer Studies in High Reynolds Number Wavy Films at Normal and Reduced Gravity Conditions

We examined the effect of the gas flow on the liquid film when the gas flows in the countercurrent direction in a vertical pipe at normal gravity conditions. The most dramatic effect of the simultaneous flow of gas and liquid in pipes is the greatly increased transport rates of heat, mass, and momentum. In practical situations this enhancement can be a benefit or it can result in serious operational problems. For example, gas-liquid flow always results in substantially higher pressure drop and this is usually undesirable. However, much higher heat transfer coefficients can be expected and this can obviously be of benefit for purposes of design. Unfortunately, designers know so little of the behavior of such two phase systems and as a result these advantages are not utilized. Due to the complexity of the second order boundary model as well as the fact that the pressure variation across the film is small compared to the imposed gas phase pressure, the countercurrent gas flow affect was studied for the standard boundary layer model. A different stream function that can compensate the shear stress affect was developed and this stream function also can predict periodic solutions. The discretized model equations were transformed to a traveling wave coordinate system. A stability analysis of these sets of equations showed the presence of a Hopf bifurcation for certain values of the traveling wave velocity and the shear stress. The Hopf celerity was increased due to the countercurrent shear. For low flow rate the increases of celerity are more than for the high flow rate, which was also observed in experiments. Numerical integration of a traveling wave simplification of the model also predicts the existence of chaotic large amplitude, nonperiodic waves as observed in the experiments. The film thickness was increased by the shear.

Balakotaiah, V.↗
DOE OSTI2019

Energy Loss in Organic Photovoltaics: Nonfullerene Versus Fullerene Acceptors

The energy loss experienced by organic photovoltaics (OPVs) is the difference between the lowest photogenerated exciton energy of a donor or acceptor and the open circuit energy. It sets a fundamental limit to the open-circuit voltage and hence the efficiency of OPVs. This loss can be as large as 0.7 eV for fullerene acceptors, although nonfullerene acceptors (NFAs) reduce this to ≤0.6 eV. Here, we systematically quantify the relationship between charge transfer energy loss (ΔE CT ), nonradiative recombination loss, exciton binding energy, and intra- and intermolecular electron-phonon couplings. Density functional theory and comprehensive quantum mechanical modeling are used to associate molecular volume, effective conjugation length, and the nonbonding character of molecules to these types of energy losses. Nonradiative recombination in donor-NFA heterojunctions is quantified by the charge transfer state emission quantum yield and its Frank-Condon shift. Our analytical results are consistent with measurements where ΔE CT is varied between 0 and 0.6 eV using a variety of fullerene derivatives and thiophene-based NFAs paired with donor molecules. Furthermore, molecular design rules to decrease the energy loss in OPVs derived from our analysis are provided.

14 SOLAR ENERGY↗
NASA NTRS1971

Hydrogen slush density reference system

A hydrogen slush density reference system was designed for calibration of field-type instruments and/or transfer standards. The device is based on the buoyancy principle of Archimedes. The solids are weighed in a low-mass container so arranged that solids and container are buoyed by triple-point liquid hydrogen during the weighing process. Several types of hydrogen slush density transducers were developed and tested for possible use as transfer standards. The most successful transducers found were those which depend on change in dielectric constant, after which the Clausius-Mossotti function is used to relate dielectric constant and density.

Weitzel, D. H.↗
NASA NTRS1987

Spectrometry: Report of panel

Spectroscopic measurements are required to define the spectral background and provide the detailed spectral information that is essential for the design of species-specific systems and the analysis of data obtained from them. This function of spectroscopic measurements is expected to be an important part of any tropospheric remote-sensing program, and both emission and absorption spectroscopy are relevant in this context. The data from such observations are of value to tropospheric science in their own right, during the initial phases while species-specific techniques and instruments are under development. In addition, there are a number of unresolved problems in tropospheric radiative transfer and spectroscopy which presently limit the accuracy and reliability of all remote sensing methods. Only through a supporting program of spectroscopic measurements can progress be made in improving the understanding of these aspects of radiative transfer and ultimately reaching the desired confidence in the accuracy to species-specific monitoring techniques.

Farmer, C. Barney↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗
NASA NTRS2001

Infrared Communications for Small Spacecraft: From a Wireless Bus to Cluster Concepts

Nanosatellites operating singly or in clusters are anticipated for future space science missions. To implement this new communications paradigm, we are approaching cluster communications by first developing an infrared (IR) intra-craft wireless bus capability, following initially the MIL-STD-1553B protocol. Benefits of an IR wireless bus are low mass, size, power, and cost, simplicity of implementation, ease of use, minimum EMI, and efficient and reliable data transfer. Our goals are to maximize the reliable link margin in order to afford greater flexibility in receiver placement, which will ease technology insertion. We have developed a concept demonstration using a high-speed visible-band silicon PIN photodiode and a high-efficiency visible LED operating at a data rate up to 4 Mb/sec. In designing an internal IR wireless bus, we have characterized various candidate materials, emitters, and geometries, assuming a single reflection. Thus, we have measured the bidirectional reflectance distribution function (BRDF) for five different materials characteristic of typical spacecraft structures, which range from nearly Lambertian to highly specular. We have fit our data to empirical BRDF functions and modeled the detected irradiance anywhere in the plane of incidence for a divergent (LED) emitter. We have also determined the angular limits on the link geometry to remain within the required bit error rate by determining the received signal-to-noise ratio (SNR) for minimum values of irradiance received at the detector.

Webb, Suzanne C.↗
NASA NTRS1995

Dynamics and control of instrumented harmonic drives

Since torque in harmonic drives is transmitted by a pure couple, harmonic drives do not generate radial forces and therefore can be instrumented with torque sensors without interference from radial forces. The installation of torque sensors on the stationary component of harmonic drives (the Flexipline cup in this research work) produce backdrivability needed for robotic and telerobotic compliant maneuvers. Backdrivability of a harmonic drive, when used as torque increaser, means that the output shaft can be rotated via finite amount of torque. A high ratio harmonic drive is non-backdrivable because its output shaft cannot be turned by applying a torque on it. This article first develops the dynamic behavior of a harmonic drive, in particular the non-backdrivability, in terms of a sensitivity transfer function. The instrumentation of the harmonic drive with torque sensor is then described. This leads to a description of the control architecture which allows modulation of the sensitivity transfer function within the limits established by the closed-loop stability. A set of experiments on an active hand controller, powered by a DC motor coupled to an instrumented harmonic drive, is given to exhibit this method's limitations.

NASA Discipline Space Human Factors↗