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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Charge Transfer from Carbon Nanotubes to Silicon in Flexible Carbon Nanotube/Silicon Solar Cells

Mechanical fragility and insufficient light absorption are two major challenges for thin flexible crystalline Si-based solar cells. Flexible hybrid single-walled carbon nanotube (SWNT)/Si solar cells are demonstrated by applying scalable room-temperature processes for the fabrication of solar-cell components (e.g., preparation of SWNT thin films and SWNT/Si p–n junctions). The flexible SWNT/Si solar cells present an intrinsic efficiency ≈7.5% without any additional light-trapping structures. By using these solar cells as model systems, the charge transport mechanisms at the SWNT/Si interface are investigated using femtosecond transient absorption. Although primary photon absorption occurs in Si, transient absorption measurements show that SWNTs also generate and inject excited charge carriers to Si. Such effects can be tuned by controlling the thickness of the SWNTs. Thus, findings from this study could open a new pathway for designing and improving the efficiency of photocarrier generation and absorption for high-performance ultrathin hybrid SWNT/Si solar cells.

14 SOLAR ENERGY↗
DOE OSTI2024

Balancing Flexible Side Chains on 2D Conjugated Acceptors Enables High‐Performance Organic Solar Cell

Abstract Balancing the rigid backbones and flexible side chains of light‐harvesting materials is crucially important to reach optimized intermolecular packing, micromorphology, and thus photovoltaic performance of organic solar cells (OSCs). Herein, based on a distinctive CH‐series acceptor platform with 2D conjugation extended backbones, a series of nonfullerene acceptors (CH‐6F‐Cn) are synthesized by delicately tuning the lengths of flexible side chains fromn‐octyl ton‐amyl. A systemic investigation has revealed that the variation of the side chain's length can not only modulate intermolecular packing modes and crystallinity but also dramatically improve the micromorphology of the active layer and eventual photovoltaic parameters of OSCs. Consequently, the highest PCE of 18.73% can be achieved by OSCs employingD18:PM6:CH‐6F‐C8as light‐harvesting materials.

Chemistry↗
DOE OSTI2025

Predicting critical heat flux with uncertainty quantification and domain generalization using conditional variational autoencoders and deep neural networks

Deep generative models (DGMs) can generate synthetic data samples that closely resemble the original dataset, addressing data scarcity. In this work, we developed a conditional variational autoencoder (CVAE) to augment critical heat flux (CHF) data used for the 2006 Groeneveld lookup table. To compare with traditional methods, a fine-tuned deep neural network (DNN) regression model was evaluated on the same dataset. Both models achieved small mean absolute relative errors, with the CVAE showing more favorable results. Uncertainty quantification (UQ) was performed using repeated CVAE sampling and DNN ensembling. The DNN ensemble improved performance over the baseline, while the CVAE maintained consistent results with less variability and higher confidence. Both models achieved small errors inside and outside the training domain, with slightly larger errors outside. Altogether, the CVAE performed better than the DNN in predicting CHF and exhibited better uncertainty behavior.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Machine learning-based ethylene and carbon monoxide estimation, real-time optimization, and multivariable feedback control of an experimental electrochemical reactor

Electrochemical reduction of CO 2 gas is a novel CO 2 utilization technique that has the potential to mitigate the global climate crisis caused by anthropogenic CO 2 emissions, and enable the large-scale storage of energy generated from renewable sources in the form of carbon-based chemicals and fuels. However, due to the complexity of the electrochemical reactions, the explicit first-principles models for CO2 reduction are not available yet, and there has been a limited effort to develop process modeling, optimization and control of CO 2 electrochemical reactors. To this end, a rotating cylinder electrode (RCE) reactor has been constructed at UCLA to understand the mass transfer and reaction kinetics effects separately on the productivity. In the RCE reactor, the applied potential strongly influences the reaction energetics and the electrode rotation speed affects the hydrodynamic boundary layer and modifies the film mass transfer coefficient, which involves convective and diffusive transport. Further, the present work aims to develop a multi-input multi-output (MIMO) control scheme for the RCE reactor that integrates techniques from artificial and recurrent neural network modeling, nonlinear optimization, and process controller design. Specifically, production rates of two products from the experimental reactor, ethylene and carbon monoxide, are controlled by manipulating two inputs, applied potential and catalyst rotation speed. Process dynamics and controllability are analyzed, a feedback control strategy is designed and the controllers are tuned accordingly. The experimental electrochemical cell is employed to gather data for process modeling and implement the multivariable control system. Finally, the experimental results are presented which demonstrate excellent closed-loop performance by the control system and regulation of the outputs at three different set-points including an economically-optimal set-point.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Recent trends on the application of PGM-free catalysts at the cathode of anion exchange membrane fuel cells

Anion exchange membrane fuel cells (AEMFCs) are becoming more and more attractive due to their alkaline environment, being less aggressive and favorable to the use of low-cost materials. Furthermore, the alkaline medium displays enhanced alcohol oxidation reaction kinetics, which favors the use of fuels different from hydrogen, ranging from alcohols to polyols, and enhanced oxygen reduction reaction (ORR) kinetics. This allows the use of non-noble transition metals to synthesize cathodic catalysts, avoiding the costly platinum-group metals (PGM). In particular, the most active catalysts developed so far are mostly synthesized by sacrificial support method, which allows the fine tuning of the morphology, favoring oxygen transport, water removal, density of Fe-Nx active sites, and thus an enhanced electrochemical ORR activity. This mini-review analyzes the best AEMFCs cell performance achieved so far in recent years when PGM-free catalysts based on Me-N-C (Me = Fe, Co) are used for ORR at the cathode side, for AEMFCs fed with hydrogen, methanol, and ethanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nanotubes from the Misfit Layered Compound (SmS) 1.19 TaS 2 : Atomic Structure, Charge Transfer, and Electrical Properties

Misfit layered compounds (MLCs) MX-TX 2 , where M, T = metal atoms and X = S, Se, or Te, and their nanotubes are of significant interest due to their rich chemistry and unique quasi-1D structure. In particular, LnX-TX 2 (Ln = rare-earth atom) constitute a relatively large family of MLCs, from which nanotubes have been synthesized. The properties of MLCs can be tuned by the chemical and structural interplay between LnX and TX 2 sublayers and alloying of each of the Ln, T, and X elements. In order to engineer them to gain desirable performance, a detailed understanding of their complex structure is indispensable. MLC nanotubes are a relative newcomer and offer new opportunities. In particular, like WS 2 nanotubes before, the confinement of the free carriers in these quasi-1D nanostructures and their chiral nature offer intriguing physical behavior. High-resolution transmission electron microscopy in conjunction with a focused ion beam are engaged to study SmS-TaS 2 nanotubes and their cross-sections at the atomic scale. The atomic resolution images distinctly reveal that Ta is in trigonal prismatic coordination with S atoms in a hexagonal structure. Furthermore, the position of the sulfur atoms in both the SmS and the TaS 2 sublattices is revealed. X-ray photoelectron spectroscopy, electron energy loss spectroscopy, and X-ray absorption spectroscopy are carried out. These analyses conclude that charge transfer from the Sm to the Ta atoms leads to filling of the Ta 5d z 2 level, which is confirmed by density functional theory (DFT) calculations. Transport measurements show that the nanotubes are semimetallic with resistivities in the range of 10 –4 Ω·cm at room temperature, and magnetic susceptibility measurements show a superconducting transition at 4 K.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of Redox-Inactive Metal Ion–Nickel(III) Interactions on the Redox Properties and Proton-Coupled Electron Transfer Reactivity

We report Mononuclear nickel(II) and nickel(III) complexes of a bisamidate-bisalkoxide ligand, (NMe 4 ) 2 [Ni- II (HMPAB)] (1) and (NMe 4 )[Ni III (HMPAB)] (2), respectively, have been synthesized and characterized by various spectroscopic techniques including X-ray crystallography. The reaction of redox-inactive metal ions (M n+ = Ca 2+ , Mg 2+ , Zn 2+ , Y 3+ , and Sc 3+ ) with 2 resulted in 2-M n+ adducts, which was assessed by an array of spectroscopic techniques including X-ray absorption spectroscopy (XAS), electron paramagnetic resonance (EPR), and reactivity studies. The X-ray structure of Ca 2+ coordinated to Ni(III) complexes, 2Ca 2+ T, was determined and exhibited an average Ni-Ca distance of 3.1253 angstrom, close to the metal ions' covalent radius. XAS analysis of 2-Ca 2+ and 2-Y 3+ in solution further revealed an additional coordination to Ca and Y in the 2-M n+ adducts with shortened Ni-M distances of 2.15 and 2.11 Å, respectively, implying direct bonding interactions between Ni and Lewis acids (LAs). Such a short interatomic distance between Ni(III) and M is unprecedented and was not observed before. EPR analysis of 2 and 2-M n+ species, moreover, displayed rhombic signals with g av > 2.12 for all complexes, supporting the +III oxidation state of Ni. The Ni III /Ni II redox potential of 2 and 2-M n+ species was determined, and a plot of E 1/ 2 of 2-M n+ versus pK a of [M(H 2 O) n ] m+ exhibited a linear relationship, implying that the Ni III /Ni II potential of 2 can be tuned with different redox-inactive metal ions. Reactivity studies of 2 and 2-M n+ with different 4-X-2,6-ditert-butylphenol (4-XDTBP) and other phenol derivatives were performed, and based on kinetic studies, we propose the involvement of a proton-coupled electron transfer (PCET) pathway. Analysis of the reaction products after the reaction of 2 with 4-OMe-DTBP showed the formation of a Ni(II) complex (1a) where one of the alkoxide arms of the ligand is protonated. A pK a value of 24.2 was estimated for 1a. The reaction of 2-M n+ species was examined with 4-OMe-DTBP, and it was observed that the k 2 values of 2-M n+ species increase by increasing the Lewis acidity of redox-inactive metal ions. However, the obtained k 2 values for 2-M n+ species are much lower compared to the k 2 value for 2. Such a variation of PCET reactivity between 2 and 2-M n+ species may be attributed to the interactions between Ni(III) and LAs. Our findings show the significance of the secondary coordination sphere effect on the PCET reactivity of Ni(III) complexes and furnish important insights into the reaction mechanism involving high-valent nickel species, which are frequently invoked as key intermediates in Ni-mediated enzymatic reactions, solar-fuel catalysis, and biomimetic/synthetic transformation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Gate-Tunable Semiconductor Heterojunctions from 2D/3D van der Waals Interfaces

Van der Waals (vdW) semiconductors are attractive for highly scaled devices and heterogeneous integration since they can be isolated into self-passivated, two-dimensional (2D) layers that enable superior electrostatic control. These attributes have led to numerous demonstrations of field-effect devices ranging from transistors to triodes. By exploiting the controlled, substitutional doping schemes in covalently-bonded, three-dimensional (3D) semiconductors and the passivated surfaces of 2D semiconductors, one can construct devices that can exceed performance metrics of “all-2D” vdW heterojunctions. Here, we demonstrate, 2D/3D semiconductor heterojunctions using MoS2 as the prototypical 2D semiconductor laid upon Si and GaN as the 3D semiconductor layers. By tuning the Fermi levels in MoS2, we demonstrate devices that concurrently exhibit over seven orders of magnitude modulation in rectification ratios and conductance. Our results further suggest that the interface quality does not necessarily affect Fermi-level tuning at the junction opening up possibilities for novel 2D/3D heterojunction device architectures

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ionic Control over Ferroelectricity in 2D Layered van der Waals Capacitors

The van der Waals layered material CuInP 2 S 6 features interesting functional behavior, including the existence of four uniaxial polarization states, polarization reversal against the electric field through Cu ion migration, a negative-capacitance regime, and reversible extraction of Cu ions. At the heart of these characteristics lies the high mobility of Cu ions, which also determines the spontaneous polarization. Therefore, Cu migration across the lattice results in unusual ferroelectric behavior. Here, we demonstrate how the interplay of polar and ionic properties provides a path to ionically controlled ferroelectric behavior, achieved by applying selected DC voltage pulses and subsequently probing ferroelectric switching during fast triangular voltage sweeps. Using current measurements and theoretical calculations, we observe that increasing DC pulse duration results in higher ionic currents, the buildup of an internal electric field that shifts polarization loops, and an increase in total switchable polarization by ~50% due to the existence of a high polarization phase which is stabilized by the internal electric field. Apart from tuning ferroelectric behavior by selected square pulses, hysteretic polarization switching can even be entirely deactivated and reactivated, resulting in three-state systems where polarization switching is either inhibited or can be performed in two different directions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reforming of methane with carbon dioxide over cerium oxide promoted nickel nanoparticles deposited on 4-channel hollow fibers by atomic layer deposition

Ni nanoparticles were deposited on four-channel structured α-Al2O3 hollow fibers by atomic layer deposition (ALD). CeO 2 was loaded by a liquid phase incipient wetness method to promote Ni catalysts for dry reforming of methane. For Ni/Al 2 O 3 prepared by ALD, inactive NiAl2O4 that originated from the Ni ALD process was incompletely reduced. The introduced CeO 2 was found to weaken the NiO–Al 2 O 3 interaction, free NiO from NiO–Al 2 O 3 or NiAl 2 O 4 , and improve the reducibility of NiO. The higher reducibility of NiAl 2 O 4 , tuned by CeO 2 , further activated the catalyst during DRM, because a larger proportion of NiAl 2 O 4 was gradually reduced to metallic nickel by the reaction products. The optimal catalytic performance reached a methane reforming rate of 2410 L h -1 gNi -1 at 850 °C. The CeO 2 promoted catalyst also exhibited an excellent performance after regeneration. In addition, the inhibition effect of CeO 2 on coke formation was observed, due to the enhanced CO 2 dissociative adsorption by CeO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Exploring New Resin Systems for Nb3Sn Accelerator Magnets

Epoxy resins have long been a focus of magnet design. They provide strength and stability to the superconductor, to allow coil fabrication and consistent magnet performance. They are often cited as a main contributor to magnet performance, often as a limiting factor, from epoxy cracking and energy release. New resin systems are being designed to improve magnet quench and training performance through several means. Baseline candidate resin systems are evaluated for neat resin mechanical properties as well as behavior in Nb 3 Sn subscale composites. Furthermore, this data feeds additional resin system tuning to meet the goals stated above.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Nanosecond photonic switch architectures demonstrated in an all-digital monolithic platform

We present an all-digital, fully programmable, nanosecond-scale photonic switch platform, monolithically integrating electronics for actuation, tuning, and power-monitoring alongside switching elements, resulting in a scalable, packageable solution for high-radix photonic switch fabrics. Furthermore by utilizing this platform, we achieve record loss and extinction performances comprising a 2x2 Mach Zehnder switch with 0.8 dB of loss and 28 dB extinction and a 2x2 nested Mach Zehnder switch with 1.3 dB of loss and 38 dB extinction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Tardigrade: Summary (LL20-AM-sensor)

Tardigrade is an effort to create small, passive remote sensor for material detection and identification. The microbolometer based sensor design uses custom bandpass filter bands combined with tuned thermal expansion materials in a ruggedized lens housing to provide passive mechanical correction for optical changes across a wide temperature range. This requires developing computational tools to model and predict thermal performance of meta-materials composed of multiple structured base materials and void-space, along with matching and developing 3D print technology to demonstrate the housing. Current efforts in the project are in 3 areas: material design algorithm development (transitioning into full 3D material design space), multi-material additive manufacturing process exploration, and sensor/optics design and engineering.

42 ENGINEERING↗
DOE OSTI2022

Sensitivity Effects of Hollow Glass Micro-Balloon Doping on RDX-Based Explosives

Sensitivity to initiation is an important characteristic of high explosives. Many chemical and physical properties are fine-tuned to deliver an energetic material that behaves according to the user’s specifications exactly. In some cases, it is advantageous to study the effects that non energetic additives have on the performance of an explosive material. Following on the promising results obtained in other experiments, a study is conducted on the effects of hollow glass micro-balloons (bubbles, spheres), or HGMB, on a material’s sensitivity. Threshold test data is compared between several formulations of explosives. The control formulation is an RDX-based explosive with a non-energetic binder, and the test formulations are identical in composition, but with the addition of HGMB, up to 6% by volume. Safety testing of the new HGMB-doped explosive formulations is conducted to ensure they can be produced and handled safely prior to intentional detonation. This experiment utilizes an attenuation card of varying thicknesses between the initiator and the test article to attenuate the shock imparted, and a witness plate is analyzed for each test article to determine a GO or NO GO result. The data collected and the conclusions of this study affect how additives like HGMB are utilized in future explosive sensitivity threshold experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Qualitative Strategy for Fusion of Physics into Empirical Models for Process Anomaly Detection

To facilitate the automated online monitoring of power plants, a systematic and qualitative strategy for anomaly detection is presented. This strategy is essential to provide credible reasoning on why and when an empirical versus hybrid (i.e., physics-supported) approach should be used and to determine the ideal mix of these two approaches for a defined anomaly detection scope. Empirical methods are usually based on pattern, statistical, and causal inference. Hybrid methods include the use of physics models to train and test data methods, reduce data dimensionality, reduce data-model complexity, augment data, and reduce empirical uncertainty; hybrid methods also include the use of data to tune physics models. The presented strategy is driven by key decision points related to data relevance, simple modeling feasibility, data inference, physics-modeling value, data dimensionality, physics knowledge, method of validation, performance, data availability, and suitability for training and testing, cause-effect, entropy inference, and model fitting. The strategy is demonstrated through a pilot use case for the application of anomaly detection to capture a valve packing leak at the high-pressure coolant injection system of a nuclear power plant.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1992

A new approach to the digital redesign of continuous-time controllers

This paper presents a new method for digital redesign of both a continuous-time state-feedback control law and a cascaded analog controller. The concept of the Law of Mean from the integral calculus is utilized for the development of the equivalent digital controllers from the available analog controllers. A tuning parameter has been introduced into the digitally redesigned control gains so that the digitally controlled states will closely match the original continuous-time states. The proposed digital controllers give excellent performance.

Shieh, Leang-San↗
NASA NTRS2014

Range-Specific High-Resolution Mesoscale Model Setup: Data Assimilation

Mesoscale weather conditions can have an adverse effect on space launch, landing, and ground processing at the Eastern Range (ER) in Florida and Wallops Flight Facility (WFF) in Virginia. During summer, land-sea interactions across Kennedy Space Center (KSC) and Cape Canaveral Air Force Station (CCAFS) lead to sea breeze front formation, which can spawn deep convection that can hinder operations and endanger personnel and resources. Many other weak locally driven low-level boundaries and their interactions with the sea breeze front and each other can also initiate deep convection in the KSC/CCAFS area. Some of these other boundaries include the Indian River breeze front, Banana River breeze front, outflows from previous convection, horizontal convective rolls, convergence lines from other inland bodies of water such as Lake Okeechobee, the trailing convergence line from convergence of sea breeze fronts due to the shape of Cape Canaveral, frictional convergence lines from the islands in the Bahamas, convergence lines from soil moisture differences, convergence lines from cloud shading, and others. All these subtle weak boundary interactions often make forecasting of operationally important weather very difficult at KSC/CCAFS during the convective season (May-Oct). These convective processes often build quickly, last a short time (60 minutes or less), and occur over small distances, all of which also poses a significant challenge to the local forecasters who are responsible for issuing weather advisories, watches, and warnings. Surface winds during the transition seasons of spring and fall pose the most difficulties for the forecasters at WFF. They also encounter problems forecasting convective activity and temperature during those seasons. Therefore, accurate mesoscale model forecasts are needed to aid in their decision making. Both the ER and WFF would benefit greatly from high-resolution mesoscale model output to better forecast a variety of unique weather phenomena. Global and national scale models cannot properly resolve important local-scale weather features at each location due to their horizontal resolutions being much too coarse. Therefore, a properly tuned model at a high resolution is needed to provide improved capability. This task is a multi-year effort in which the Applied Meteorology Unit (AMU) will tune the Weather Research and Forecasting (WRF) model individually for each range. The goal of the first year, the results of which are in this report, was to tune the WRF model based on the best model resolution and run time while using reasonable computing capabilities. To accomplish this, the ER and WFF supported the tasking of the AMU to perform a number of sensitivity tests in order to determine the best model configuration for operational use at each of the ranges to best predict winds, precipitation, and temperature (Watson 2013). This task is a continuation of that work and will provide a recommended local data assimilation (DA) and numerical forecast model design optimized for the ER and WFF to support space launch activities. The model will be optimized for local weather challenges at both ranges.

Global and national scale models↗