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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Tuning spin-orbit coupling towards enhancing photocurrent in hybrid organic-inorganic perovskites by using mixed organic cations

The presence of the heavy elements leads to strong spin-orbit coupling (SOC) in hybrid organic-inorganic perovskites (HOIPs), which plays an important role in the photovoltaic performance of HOIPs by changing the populations between bright and dark states. The organic cation is a critical composition and affects SOC via the interaction with the inorganic cage. In this work, we use magneto-photocurrent measurement to explore the SOC effect upon using mixed organic cations (methylammonium (MA) and formamidinium (FA)) with different dipole moments in Pb based perovskites. Magneto-photocurrent measurements showed that the internal magnetic parameter B0 is decreased from 402.41 mT to 180.18 mT and 104.58 mT with decreasing the MA/FA ratio. This provides evidence that changing the internal dipole moment by using mixed organic cations can essentially change the SOC in HOIPs. Simultaneously, the photocurrent is increased from 21.46 mA/cm 2 to 22.60 mA/cm 2 and 23.08 mA/cm 2 when the MA/FA ratio is changed from 1:0 to 0.9:0.1 and 0.7:0.3. Above all, our results indicate that the change in SOC by different organic cations can also be a factor affecting the performance of perovskite solar cells.

36 MATERIALS SCIENCE↗
NASA NTRS1979

Lidar temperature profiling - Performance simulations of Mason's method

In Mason's method (1975) atmospheric temperatures are inferred from a measure of the Boltzmann distribution of rotational states in one of the vibrational bands of O2. Differential absorption is measured using three tunable, narrowband pulse lasers. The outputs of two are tuned to wavelengths at the centers of absorption lines at either end of a particular branch in the band; the third wavelength is in a region of no absorption. The temperature-altitude profile can be calculated from the ratio of the two line absorption coefficients plus a priori knowledge of the line parameters. In the present paper, computer simulations of various lidar configurations are made, using different line pairs in the atmospheric bands of O2 (approximately 630, 690, and 760 nm). Simulated results are presented for temperature profiles measured from a Space Shuttle lidar.

Schwemmer, G. K.↗
NASA NTRS1994

Tuning CAS Application using AIMS: An Automated Instrumentation and Monitoring System

To bring together NASA's scientists and engineers and their counterparts in industry, other government agencies, and academia working in the Computational AeroSciences (CAS) field. This workshop is part of the technology transfer plan of the High Performance Computing and Communications Program (HPCCP). Specific objectives of this Workshop are to: (1) communicate the goals and objectives of HPCCP in the area of CAS; (2) promote and disseminate CAS technology within the appropriate technical communities, including NASA, industry, academia, and other government labs; (3) help promote synergy among CAS scientists; and (4) permit feedback from peer researchers in issues pacing the CAS field in general and the HPCCP CAS program in particular.

Mehra, P.↗
DOE OSTI2024

Analyzing the effect of doping concentration in split-well resonant-phonon terahertz quantum cascade lasers

The effect of doping concentration on the temperature performance of the novel split-well resonant-phonon (SWRP) terahertz quantum-cascade laser (THz QCL) scheme supporting a clean 4-level system design was analyzed using non-equilibrium Green’s functions (NEGF) calculations. Experimental research showed that increasing the doping concentration in these designs led to better results compared to the split-well direct-phonon (SWDP) design, which has a larger overlap between its active laser states and the doping profile. However, further improvement in the temperature performance was expected, which led us to assume there was an increased gain and line broadening when increasing the doping concentration despite the reduced overlap between the doped region and the active laser states. Through simulations based on NEGF calculations we were able to study the contribution of the different scattering mechanisms on the performance of these devices. We concluded that the main mechanism affecting the lasers’ temperature performance is electron-electron (e-e) scattering, which largely contributes to gain and line broadening. Interestingly, this scattering mechanism is independent of the doping location, making efforts to reduce overlap between the doped region and the active laser states less effective. Optimization of the e-e scattering thus could be reached only by fine tuning of the doping density in the devices. By uncovering the subtle relationship between doping density and e-e scattering strength, our study not only provides a comprehensive understanding of the underlying physics but also offers a strategic pathway for overcoming current limitations. This work is significant not only for its implications on specific devices but also for its potential to drive advancements in the entire THz QCL field, demonstrating the crucial role of e-e scattering in limiting temperature performance and providing essential knowledge for pushing THz QCLs to new temperature heights.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Universal molecular-confined synthesis of interconnected porous metal oxides-N-C frameworks for electrocatalytic water splitting

The rational synthesis of high performance electrocatalysts at low cost for water splitting (hydrogen and oxygen evolution reaction, HER and OER) is highly desirable but remains a key challenge. Herein, we report a versatile molecular-confining route to construct strongly coupled metal oxides-N-C frameworks with interconnected configuration. By simply chelating various transition metal ions with ethylenediaminetetraacetic acid disodium salt (EDTA) in agarose hydrogel and subsequent carbonization, the high specific surface area porous N-C frameworks with strongly coupled metal oxides (e.g., manganese, iron, cobalt, nickel and their mixed oxides) can be prepared as advanced nonprecious water splitting electrocatalysts. For instance, the resulting Co 3 O 4 -N-C frameworks with the high surface area of 153 m 2 g -1 , and the moderate nitrogen content of 1.23%, require an overpotential of 324 mV to afford a current density of 10 mA cm -2 in 0.1 M KOH for OER, superior to commercial RuO 2 catalysts. Density functional theory (DFT) calculations reveal that the strong coupling between N-C and Co 3 O 4 tunes the local electronic structure of Co for high-valence active sites and assures optimal adsorption energies of OER intermediates. Moreover, Co 2 P-N-C electrocatalysts derived from Co 3 O 4 -N-C also exhibit excellent HER performance under 1.0 M KOH with a low overpotential of 139 mV to reach 10 mA cm -2 , a small Tafel slope of 45 mV dec -1 and impressive stability, underscoring the versatility of our synthetic strategy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Non-Invasive Biophysical Techniques to Monitor the Structural Plasticity of the Photosynthetic Machinery of Live Diatom Cells

The photosynthetic performance of diatoms depends largely on the organization and structural flexibility of their thylakoid membranes, the densely packed, highly organized membrane vesicles in which light reactions of photosynthesis occur. Different regulatory mechanisms that fine tune the photosynthetic functions affect the organization of the photosynthetic machinery at different levels of structural complexity, from the level of individual protein complexes to the macroarray of membrane proteins and the remodeling of the entire thylakoid membrane system. To monitor these reorganizations, non-invasive techniques are of special value. In this chapter, we focus our attention on three of these techniques, which have been demonstrated to provide unique and useful information on the structure and structural and functional plasticity of live diatom cells: (i) circular dichroism (CD) spectroscopy, which has provided unique information on the chiral (macro-)organization of protein complexes and on their rapid, reversible reorganizations, fine-tuning the light-harvesting processes, as well as on variations in the short-range excitonic interactions in the antenna complexes; (ii) small-angle neutron scattering (SANS), which has been used to determine the periodic organization of the thylakoid membranes and to monitor reversible ultrastructural changes on the time-scale of minutes, induced by variations in the environmental conditions such as changes in temperature or light intensity; and (iii) electrochromic shift absorbance transients (ΔA ECS ), a spectroscopic tool which has been shown to be capable of identifying distinct functional groups of the light-harvesting carotenoid fucoxanthin in different diatoms and in cells exposed to different light intensities. Future use of these techniques will most certainly contribute to the deeper understanding of key regulatory mechanisms of photosynthesis in diatoms.

Szabo, Milan↗
DOE OSTI2021

A generalized machine learning workflow to visualize mechanical discontinuity

Accurate detection and mapping of mechanical discontinuity in materials has widespread industrial and research applications. Herein, we developed a generalized machine-learning framework for visualizing single mechanical discontinuity embedded in material of any composition, velocity, density, porosity, and size with limited data. The proposed visualization of discontinuity requires accurate estimations of the length, location, and orientation of the embedded discontinuity by processing multipoint wave-transmission measurements. k-Wave simulator is used to create a large dataset of elastic waveforms recorded during multi-point wave-transmission measurements through materials containing single mechanical discontinuity. k-Wave simulator considers the wave attenuation, dispersion, and mode conversion in wave motion. Discrete wavelet transform (DWT) and statistical feature extraction are essential for data preprocessing prior to the data-driven model development. DWT also minimizes the effect of noise. Using hyper-parameter tuning and cross validation, gradient boosting regression can visualize the mechanical discontinuity with an accuracy of 0.85, in terms of coefficient of determination. A double-layered neural network-based regression has better performance with an accuracy of 0.95. Use of convolutional neural network converts the predictive task from a waveform processing to an image processing problem. Convolutional neural network achieved a generalization performance of 0.91. The proposed generalized workflow requires robust simulation of wave propagation, signal processing, feature engineering, and model evaluation. Sensors closest to the source and those located opposite the source are the most significant for the desired visualization. Notably, the sensors closest to the source capture the non-linear associations, whereas the sensor on the border opposite to the source capture the linear associations between the measured waveforms and the properties of the mechanical discontinuity.

42 ENGINEERING↗
DOE OSTI2020

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO 2 –framework interactions in molecular simulations, we develop a genetic algorithm to tune the charge equilibration method and derive accurate framework partial charges. Nearly 400 COFs are identified with parasitic energy lower than that of an amine scrubbing process using monoethanolamine; more than 70 are better performers than the best experimental COFs and several perform similarly to Mg-MOF-74. We analyze the effect of pore topology on carbon capture performance to guide the development of improved carbon capture materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Improving the Electronic Transporting Property for Flexible Field-Effect Transistors with Naphthalene Diimide-Based Conjugated Polymer through Branching/Linear Side-Chain Engineering Strategy

n-Type organic/polymeric semiconductors with high electron mobilities are highly demanded for future flexible organic circuits. Except for developing a new conjugated backbone, recent studies show that side-chain engineering also plays an indispensable role in boosting the charge-transporting property. In this paper, we report a new polymer PNDI2T-DTD with a representative n-type naphthalene diimide (NDI)–bithiophene backbone for high-performance n-type flexible thin-film transistors through branching/linear side-chain engineering strategy. Serving as the flexible side chains, the linear/branching side-chain pattern is found to be effective in tuning the preaggregation behavior in solution and the packing ordering of polymeric chains, resulting in the improvement of thin-film crystallinity. We report the electron mobility of the thin film of PNDI2T-DTD on flexible substrates can reach 1.52 cm 2 V –1 s –1 , which is approximately five times higher than that of PNDI2T-DT with the same conjugated backbone and only branching alkyl chains.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dark matter trigger for early dark energy coincidence

Current cosmological measurements present a persistent tension in the value of the current cosmic expansion rate, the Hubble constant, as inferred from cosmic microwave background (CMB) and large-scale structure (LSS) data compared to that inferred from the classical distance ladder. Early dark energy (EDE), whose cosmological role is localized in time around the epoch of matter-radiation equality just prior to the release of the CMB photons, is designed to resolve this "Hubble tension". However, the model introduces a new coincidence problem: Why should the EDE dynamics occur near matter-radiation equality if EDE is decoupled from both matter and radiation? The resolution of this problem may lie in an early dark sector (EDS), wherein the dark matter mass is dependent on the EDE scalar field. In this work, we construct such an EDS model and show that it naturally resolves the EDE coincidence problem at the background level without any fine-tuning of the coupling to dark matter or of the initial conditions. When fitting to current cosmological data, including that from the local distance ladder, CMB, and LSS, our EDS maximum-likelihood model performs comparably to EDE for resolving the Hubble tension. However, fitting the Planck CMB data requires a specific range of initial field positions to balance the scalar field fluctuations that drive acoustic oscillations, providing testable differences with other EDE models and a platform for future model-building.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

PowerModelsGAT-AI: Physics-Informed Graph Attention for Multi-System Power Flow With Continual Learning

Solving the alternating current power flow equations in real time is essential for secure grid operation, yet classical Newton–Raphson solvers can be slow under stressed conditions. Existing graph neural networks for power flow are typically trained on a single system and often degrade on different systems. We present PowerModelsGAT-AI, a physics-informed graph attention network that predicts bus voltages and generator injections. The model uses bus-type-aware masking to handle different bus types and balances multiple loss terms, including a power-mismatch penalty, using learned weights. We evaluate the model on 14 benchmark systems (4 to 6,470 buses) and train a unified model on 13 of these under contingency conditions with up to two branch outages, achieving an average normalized mean absolute error of 0.89% for voltage magnitudes and R 2 >0.99 for voltage angles. We also show continual learning: when adapting a base model to a new 1,354-bus system, standard fine-tuning causes severe forgetting with error increases exceeding 1000% on base systems, while our experience replay and elastic weight consolidation strategy keeps error increases below 2% and in some cases improves base-system performance. Interpretability analysis shows that learned attention weights correlate with physical branch parameters (susceptance: r=0.38 ; thermal limits: r=0.22 ), and feature importance analysis supports that the model captures established power flow relationships.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Robust and Simple ADMM Penalty Parameter Selection

We present a new method for online selection of the penalty parameter for the alternating direction method of multipliers (ADMM) algorithm. ADMM is a widely used method for solving a range of optimization problems, including those that arise in signal and image processing. In its standard form, ADMM includes a scalar hyperparameter, known as the penalty parameter, which usually has to be tuned to achieve satisfactory empirical convergence. In this work, we develop a framework for analyzing the ADMM algorithm applied to a quadratic problem as an affine fixed point iteration. Using this framework, we develop a new method for automatically tuning the penalty parameter by detecting when it has become too large or small. We analyze this and several other methods with respect to their theoretical properties, i.e., robustness to problem transformations, and empirical performance on several optimization problems. Our proposed algorithm is based on a theoretical framework with clear, explicit assumptions and approximations, is theoretically covariant/invariant to problem transformations, is simple to implement, and exhibits competitive empirical performance.

42 ENGINEERING↗
DOE OSTI2025

Learning-Based Quantum Compilation: Translating QASM to QIR with CodeBERT

We propose a learning-based approach to quantum compilation by translating OpenQASM to Quantum Intermediate Representation (QIR) using a fine-tuned CodeBERT model. Trained on 10,000 synthetic QASM-QIR pairs, the model captures code semantics while addressing QIR verbosity and the 512-token limit via a custom token compression scheme. Finetuning was performed on the Frontier supercomputer, with results showing syntactic correctness and stable validation loss reduction. Our method moves toward enabling flexible, language-modeldriven quantum software tools. It also introduces syntax error handling and the possibility of incorporating classical control constructs, addressing limitations in existing rule-based compilers like qBraid-QIR. While the current model has been validated on quantum-only circuits, we propose future evaluations on hybrid quantum-classical examples. This poster will provide architecture insights, compression examples, training loss plots, and QIR outputs. Our work highlights the potential for scalable, adaptable compilation in future quantum toolchains.

Afrose, Sharmin [ORNL]↗
DOE OSTI2018

The observational constraints on the flat $\phi $CDM models

Most dark energy models have the Λ CDM as their limit, and if future observations constrain our universe to be close to Λ CDM Bayesian arguments about the evidence and the fine-tuning will have to be employed to discriminate between the models. Assuming a baseline Λ CDM model we investigate a number of quintessence and phantom dark energy models, and we study how they would perform when compared to observational data, such as the expansion rate, the angular distance, and the growth rate measurements, from the upcoming Dark Energy Spectroscopic Instrument (DESI) survey. We sample posterior likelihood surfaces of these dark energy models with Monte Carlo Markov Chains while using central values consistent with the Planck Λ CDM universe and covariance matrices estimated with Fisher information matrix techniques. We find that for this setup the Bayes factor provides a substantial evidence in favor of the Λ CDM model over most of the alternatives. We also investigated how well the CPL parametrization approximates various scalar field dark energy models, and identified the location for each dark energy model in the CPL parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Self-Healing Films for Vacuum Insulation Panels (Final Report)

Vacuum insulation panels (VIPs) have an extremely high thermal resistance of around R35/inch, which makes them ideal for building envelope retrofits and prefabricated construction with space constraints. However, the barrier film that maintains the vacuum and thermal performance of the panel can be easily damaged during transportation, installation, and service life. Oak Ridge National Laboratory (ORNL) has developed a self-healable barrier film for VIPs that instantly self-heals damages caused by punctures. The multi-layer barrier film is manufactured using roll-to-roll (R2R) methods. The self-healing barrier film prevents loss of vacuum in VIPs and maintains the exceptional thermal insulation performance. Enhanced durability of VIP by self-healable barrier film and establishing the commercialization path will increase the use of VIPs, thus reducing overall energy usage of buildings. This project has fine-tuned the slurry chemistry of the self-healing components and transitioned the R2R manufacturing trials from mid-scale lab equipment to large-scale industrial equipment for de-risking the technology for commercialization with our TCF CRADA partner, FLEXcon.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1988

Structural Tailoring of Advanced Turboprops (STAT)

This interim report describes the progress achieved in the structural Tailoring of Advanced Turboprops (STAT) program which was developed to perform numerical optimizations on highly swept propfan blades. The optimization procedure seeks to minimize an objective function, defined as either direct operating cost or aeroelastic differences between a blade and its scaled model, by tuning internal and external geometry variables that must satisfy realistic blade design constraints. This report provides a detailed description of the input, optimization procedures, approximate analyses and refined analyses, as well as validation test cases for the STAT program. In addition, conclusions and recommendations are summarized.

Brown, Kenneth W.↗
NASA NTRS1989

Laser applications in meteorology and earth and atmospheric remote sensing; Proceedings of the Meeting, Los Angeles, CA, Jan. 16-18, 1989

Various papers on laser applications in meteorology and earth and atmospheric remote sensing are presented. The individual topics addressed include: solid state lasers for the mid-IR region, tunable chromium lasers, GaInAsSb/AlGaAsSb injection lasers for remote sensing applications, development and design of an airborne autonomous wavemeter for laser tuning, fabrication of lightweight Si/SiC lidar mirrors, low-cost double heterostructure and quantum-well laser array development, nonlinear optical processes for the mid-IR region, simulated space-based Doppler lidar performance in regions of backscatter inhomogeneities, design of CO2 recombination catalysts for closed-cycle CO2 lasers, density measurements with combined Raman-Rayleigh lidar, geodynamics applications of spaceborne laser ranging, use of aircraft laser ranging data for forest mensuration, remote active spectrometer, multiwavelngth and triple CO2 lidars for trace gas detection, analysis of laser diagnostics in plumes, laser atmospheric wind sounder, compact Doppler lidar system using commercial off-the-shelf components, and preliminary design for a laser atmospheric wind sounder.

Sokoloski, Martin M.↗
NASA NTRS1992

Structural Tailoring of Advanced Turboprops (STAT). Theoretical manual

This manual describes the theories in the Structural Tailoring of Advanced Turboprops (STAT) computer program, which was developed to perform numerical optimizations on highly swept propfan blades. The optimization procedure seeks to minimize an objective function, defined as either direct operating cost or aeroelastic differences between a blade and its scaled model, by tuning internal and external geometry variables that must satisfy realistic blade design constraints. The STAT analyses include an aerodynamic efficiency evaluation, a finite element stress and vibration analysis, an acoustic analysis, a flutter analysis, and a once-per-revolution (1-p) forced response life prediction capability. The STAT constraints include blade stresses, blade resonances, flutter, tip displacements, and a 1-P forced response life fraction. The STAT variables include all blade internal and external geometry parameters needed to define a composite material blade. The STAT objective function is dependent upon a blade baseline definition which the user supplies to describe a current blade design for cost optimization or for the tailoring of an aeroelastic scale model.

Brown, K. W.↗

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