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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction

Alloying is a powerful tool that can improve the electrocatalytic performance and viability of diverse electrochemical renewable energy technologies. Herein, we enhance the activity of Pd-based electrocatalysts via Ag-Pd alloying while simultaneously lowering precious metal content in a broad-range compositional study focusing on highly comparable Ag-Pd thin films synthesized systematically via electron-beam physical vapor co-deposition. Cyclic voltammetry in 0.1 M KOH shows enhancements across a wide range of alloys; even slight alloying with Ag (e.g. Ag 0.1 Pd 0.9 ) leads to intrinsic activity enhancements up to 5-fold at 0.9 V vs. RHE compared to pure Pd. Based on density functional theory and x-ray absorption, we hypothesize that these enhancements arise mainly from ligand effects that optimize adsorbate–metal binding energies with enhanced Ag-Pd hybridization. This work shows the versatility of coupled experimental-theoretical methods in designing materials with specific and tunable properties and aids the development of highly active electrocatalysts with decreased precious-metal content.

25 ENERGY STORAGE↗
DOE OSTI2022

Step-by-step state-selective tracking of fragmentation dynamics of water dications by momentum imaging

Abstract The double photoionization of a molecule by one photon ejects two electrons and typically creates an unstable dication. Observing the subsequent fragmentation products in coincidence can reveal a surprisingly detailed picture of the dynamics. Determining the time evolution and quantum mechanical states involved leads to deeper understanding of molecular dynamics. Here in a combined experimental and theoretical study, we unambiguously separate the sequential breakup via D + + OD + intermediates, from other processes leading to the same D + + D + + O final products of double ionization of water by a single photon. Moreover, we experimentally identify, separate, and follow step by step, two pathways involving the b 1 Σ + and a 1 Δ electronic states of the intermediate OD + ion. Our classical trajectory calculations on the relevant potential energy surfaces reproduce well the measured data and, combined with the experiment, enable the determination of the internal energy and angular momentum distribution of the OD + intermediate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Towards non-blinking and photostable perovskite quantum dots

Surface defect-induced photoluminescence blinking and photodarkening are ubiquitous in lead halide perovskite quantum dots. Despite efforts to stabilize the surface by chemically engineering ligand binding moieties, blinking accompanied by photodegradation still poses barriers to implementing perovskite quantum dots in quantum emitters. To date, ligand tail engineering in the solid state has rarely been explored for perovskite quantum dots. We posit that attractive intermolecular interactions between low-steric ligand tails, such as π-π stacking, can promote the formation of a nearly epitaxial ligand layer that significantly reduces the quantum dot surface energy. Here, we show that single CsPbBr 3 quantum dots covered by stacked phenethylammonium ligands exhibit nearly non-blinking single photon emission with high purity (~98%) and extraordinary photostability (12 hours continuous operation and saturated excitations), allowing the determination of size-dependent exciton radiative rates and emission line widths of CsPbBr 3 quantum dots at the single particle level.

36 MATERIALS SCIENCE↗
DOE OSTI2022

MusMorph, a database of standardized mouse morphology data for morphometric meta-analyses

Complex morphological traits are the product of many genes with transient or lasting developmental effects that interact in anatomical context. Mouse models are a key resource for disentangling such effects, because they offer myriad tools for manipulating the genome in a controlled environment. Unfortunately, phenotypic data are often obtained using laboratory-specific protocols, resulting in self-contained datasets that are difficult to relate to one another for larger scale analyses. To enable meta-analyses of morphological variation, particularly in the craniofacial complex and brain, we created MusMorph, a database of standardized mouse morphology data spanning numerous genotypes and developmental stages, including E10.5, E11.5, E14.5, E15.5, E18.5, and adulthood. To standardize data collection, we implemented an atlas-based phenotyping pipeline that combines techniques from image registration, deep learning, and morphometrics. Alongside stage-specific atlases, we provide aligned micro-computed tomography images, dense anatomical landmarks, and segmentations (if available) for each specimen (N = 10,056). Our workflow is open-source to encourage transparency and reproducible data collection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Frequency domain measurements of melt pool recoil force using modal analysis

Recoil pressure is a critical factor affecting the melt pool dynamics during Laser Powder Bed Fusion (LPBF) processes. Recoil pressure depresses the melt pool. When the recoil pressure is low, thermal conduction and capillary forces may be inadequate to provide proper fusion between layers. However, excessive recoil pressure can produce a keyhole inside the melt pool, which is associated with gas porosity. Direct recoil pressure measurements are challenging because it is localized over an area proportionate to the laser spot size producing a force in the mN range. This paper reports a vibrationbased approach to quantify the recoil force exerted on a part in a commercial LPBF machine. The measured recoil force is consistent with estimates from high speed synchrotron imaging of entrained particles, and the results show that the recoil force scales with applied laser power and is inversely related to the laser scan speed. These results facilitate further studies of melt pool dynamics and have the potential to aid process development for new materials.

42 ENGINEERING↗
DOE OSTI2024

Exploring the effects of molecular beam epitaxy growth characteristics on the temperature performance of state-of-the-art terahertz quantum cascade lasers

This study conducts a comparative analysis, using non-equilibrium Green’s functions (NEGF), of two state-of-the-art two-well (TW) Terahertz Quantum Cascade Lasers (THz QCLs) supporting clean 3-level systems. The devices have nearly identical parameters and the NEGF calculations with an abrupt-interface roughness height of 0.12 nm predict a maximum operating temperature (T max ) of ~ 250 K for both devices. However, experimentally, one device reaches a T max of ~ 250 K and the other a T max of only ~ 134 K. Both devices were fabricated and measured under identical conditions in the same laboratory, with high quality processes as verified by reference devices. The main difference between the two devices is that they were grown in different MBE reactors. Our NEGF-based analysis considered all parameters related to MBE growth, including the maximum estimated variation in aluminum content, growth rate, doping density, background doping, and abrupt-interface roughness height. From our NEGF calculations it is evident that the sole parameter to which a drastic drop in T max could be attributed is the abrupt-interface roughness height. We can also learn from the simulations that both devices exhibit high-quality interfaces, with one having an abrupt-interface roughness height of approximately an atomic layer and the other approximately a monolayer. However, these small differences in interface sharpness are the cause of the large performance discrepancy. This underscores the sensitivity of device performance to interface roughness and emphasizes its strategic role in achieving higher operating temperatures for THz QCLs. We suggest Atom Probe Tomography (APT) as a path to analyze and measure the (graded)-interfaces roughness (IFR) parameters for THz QCLs, and subsequently as a design tool for higher performance THz QCLs, as was done for mid-IR QCLs. Our study not only addresses challenges faced by other groups in reproducing the record T max of ~ 250 K and ~ 261 K but also proposes a systematic pathway for further improving the temperature performance of THz QCLs beyond the state-of-the-art.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Quantum sensing for emerging energy technologies

The ability to exploit quantum phenomena has enabled sensing technologies with detection limits below the classical limit. Sensors with applications in energy discovery, production, transportation, and consumption can be enhanced through quantum or hybrid quantum-classical sensors. Here, in this Review, we provide an overview of commercial and emerging quantum sensor platforms and their opportunity areas specific to advanced energy technologies. Key examples include: power grid-enhancing-technologies, where quantum magnetometers can detect powerline and transformer faults; electric vehicle-to-grid applications, where chip-scale atomic clocks can enable grid synchronization; and carbon capture and storage, where quantum gravimeters and single-photo LiDAR can detect microscopic leaks. Quantum sensor deployment requires further research into miniaturization and ruggedization for field deployment, cost-reduction, and workforce development. The maturation of clean energy technologies and quantum sensors provide opportunities for synergy, with the integration of quantum sensors into advanced energy technologies maximizing their security, reliability, and efficiency.

critical metals↗
DOE OSTI2026

Towards a theoretical understanding of excitonic properties of phthalocyanine thin films. I. Low-temperature exciton absorption spectra

Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for optoelectronic applications owing to their long exciton coherence length and fast exciton diffusion. However, the dependence of their exciton properties on the dimensionality and thermodynamic conditions, presence of metal ions, and effects of chemical modifications to the PC systems is not yet fully understood. As a first step towards a more comprehensive theoretical understanding of the excitonic properties of Pc thin films, we model their low-temperature exciton absorption spectra by employing the Frenkel Hamiltonian. The latter is derived from quantum-chemical estimates of site energies and exciton–exciton couplings. The predicted exciton absorption spectra of octabutoxy phthalocyanine (H 2 OBPc) is found to be strongly dependent on the dimensionality of the model as well as the distance cutoff for including the monomer–monomer exciton coupling. We also caution that the widely used dipole–dipole approximation could substantially overestimate the excitonic coupling between different monomers compared to a more accurate evaluation using the respective transition densities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Complete Stokes vector analysis with a compact, portable rotating waveplate polarimeter

Accurate calibration of polarization dependent optical elements is often necessary in optical experiments. A versatile polarimeter device to measure the polarization state of light is a valuable tool in these experiments. Here we report a rotating waveplate-based polarimeter capable of complete Stokes vector analysis of collimated light. Calibration of the device allows accurate measurements over a range of wavelengths, with a bandwidth of >30 nm in this implementation. A photo-interrupter trigger system supplies the phase information necessary for full determination of the Stokes vector. An Arduino microcontroller performs rapid analysis and displays the results on a liquid crystal display. The polarimeter is compact and can be placed anywhere on an optical table on a single standard post. The components to construct the device are only a fraction of the cost of commercially available devices while the accuracy and precision of the measurements are of the same order of magnitude.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Two-well injector direct-phonon terahertz quantum cascade lasers

We present an experimental study on a terahertz quantum cascade laser (THz QCL) design that combines both two-well injector and direct-phonon scattering schemes, i.e., a so-called two-well injector direct-phonon design. As a result of the two-well injector direct-phonon scheme presented here, the lasers benefit from both a direct phonon scattering scheme for the lower laser level depopulation and a setback for the doping profile that reduces the overlap of the doped region with active laser states. Additionally, our design also has efficient isolation of the active laser levels from excited and continuum states as indicated by negative differential resistance behavior all the way up to room temperature. This scheme serves as a good platform for improving the temperature performance of THz QCLs as indicated by the encouraging temperature performance results of the device with a relatively high doping level of 7.56 × 10 10 cm −2 and T max ∼ 167 K. With the right optimization of the molecular beam epitaxy growth and interface quality, the injection coupling strength, and the doping density and its profile, the device could potentially reach higher temperatures than the latest records reached for the maximum operating temperature (T max ) of THz QCLs.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

High-Fidelity Multiphysics Modeling of a Heat Pipe Microreactor Using BlueCrab

Researchers who are actively developing nuclear microreactors are planning to employ innovative designs and features using traditional commercial modeling tools that may be inadequate for their design and licensing activities. The codes developed under the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) program provide flexibility in terms of geometry modeling and multiphysics coupling and are particularly well suited for modeling novel microreactor concepts. To test the maturity of these codes, this paper introduces a conceptual heat pipe microreactor (HP-MR) designed to gather various technologies of interest to microreactor developers such as control drums, heat pipes, and hydride moderators. Here, the objective of this effort is to demonstrate NEAMS tools capability to perform high-fidelity multiphysics simulations, using coupled neutronics (via the Griffin code), heat conduction (via the BISON code), heat pipe modeling (via the Sockeye code), and hydrogen redistribution in hydride metal moderator (via the SWIFT code). Codes are coupled in-memory through the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, which permits flexible multiphysics data transfer schemes. The analysis confirmed two key aspects of the HP-MR concept: (1) its ability to follow the power load requested from the heat pipe and (2) its ability to avoid heat pipe cascading failure unless designed with high power close to operating failure limits of its heat pipes. The developed computational model was distributed publicly on the Virtual Test Bed for training purposes to accelerate adoption by industry and to provide a high-fidelity multiphysics solution for benchmarking against other tools. Additional multiphysics analyses including other transients and coupled physics were identified as necessary future work, together with a focus on validating multiphysics behavior against experiments.

Microreactor↗
DOE OSTI2025

Application of a Physics-Informed Convolutional Neural Network for Monitoring the Temperature Fields in High-Temperature Gas Reactors

Here, this work presents current advances in applying a physics-informed convolutional neural network (CNN) to evaluate temperature distributions in advanced reactors. Our goal is to demonstrate that the CNN can reconstruct temperature fields within the solid region of a prismatic fuel assembly in a high-temperature gas reactor (HTGR) with sensor data available in only a few cooling channels. Before that, we showcase the superior performance of the physics-informed CNN in comparison to a purely data-driven multilayer perceptron (MLP), considering a canonical heated channel setup. This analysis shows the advantages of our approach and justifies its choice. The datasets employed here are obtained upon numerical simulations performed with codes under the Nuclear Energy Advanced Modeling and Simulation program. This work is important, as industry experience indicates that the assembly material in HTGR concepts is prone to large thermal-mechanical loads nearing operational limits. This makes it crucial to characterize peak temperatures and their distributions near hot spots. Modern thermocouples are unreliable in these types of harsh environments because of the high neutron fluxes and elevated temperatures involved. The CNN-based field reconstruction represents an attractive solution, enabling sensor arrays in less aggressive locations and augmenting indirect predictions for less accessible regions. The results show that the CNN reduces prediction errors by orders of magnitude in comparison to the MLP, considering the simple yet well-representative heated channel case. In the case of the HTGR fuel assembly, the CNN can successfully reconstruct temperature fields over various cooling regimes. Furthermore, we also explore the algorithm’s ability to detect abnormalities. Interestingly, the CNN proves it has the capacity to detect blockage in one of the noninstrumented cooling channels.

Machine learning↗
DOE OSTI2020

Mechanisms and dynamics of the NH + 2 + H + and NH + + H + + H fragmentation channels upon single-photon double ionization of NH 3

We present state-selective measurements on the NH$_2^{+}$ + H$^{+}$ and NH$^{+}$ + H$^{+}$ + H dissociation channels following single-photon double ionization at 61.5 eV of neutral NH$_{3}$, where the two photoelectrons and two cations are measured in coincidence using 3-D momentum imaging. Three dication electronic states are identified to contribute to the NH$_2^{+}$ + H$^{+}$ dissociation channel, where the excitation in one of the three states undergoes intersystem crossing prior to dissociation, producing a cold NH$_2^+$ fragment. In contrast, the other two states directly dissociate, producing a ro-vibrationally excited NH$_2^+$ fragment with roughly 1 eV of internal energy. The NH$^{+}$ + H$^{+}$ + H channel is fed by direct dissociation from three intermediate dication states, one of which is shared with the NH$_2^{+}$ + H$^{+}$ channel. We find evidence of autoionization contributing to each of the double ionization channels. Finally, the distributions of the relative emission angle between the two photoelectrons, as well as the relative angle between the recoil axis of the molecular breakup and the polarization vector of the ionizing field, are also presented to provide insight on the ionization mechanisms for the different dication states.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Roadmap for a sustainable circular economy in lithium-ion and future battery technologies

Abstract The market dynamics, and their impact on a future circular economy for lithium-ion batteries (LIB), are presented in this roadmap, with safety as an integral consideration throughout the life cycle. At the point of end-of-life (EOL), there is a range of potential options—remanufacturing, reuse and recycling. Diagnostics play a significant role in evaluating the state-of-health and condition of batteries, and improvements to diagnostic techniques are evaluated. At present, manual disassembly dominates EOL disposal, however, given the volumes of future batteries that are to be anticipated, automated approaches to the dismantling of EOL battery packs will be key. The first stage in recycling after the removal of the cells is the initial cell-breaking or opening step. Approaches to this are reviewed, contrasting shredding and cell disassembly as two alternative approaches. Design for recycling is one approach that could assist in easier disassembly of cells, and new approaches to cell design that could enable the circular economy of LIBs are reviewed. After disassembly, subsequent separation of the black mass is performed before further concentration of components. There are a plethora of alternative approaches for recovering materials; this roadmap sets out the future directions for a range of approaches including pyrometallurgy, hydrometallurgy, short-loop, direct, and the biological recovery of LIB materials. Furthermore, anode, lithium, electrolyte, binder and plastics recovery are considered in order to maximise the proportion of materials recovered, minimise waste and point the way towards zero-waste recycling. The life-cycle implications of a circular economy are discussed considering the overall system of LIB recycling, and also directly investigating the different recycling methods. The legal and regulatory perspectives are also considered. Finally, with a view to the future, approaches for next-generation battery chemistries and recycling are evaluated, identifying gaps for research. This review takes the form of a series of short reviews, with each section written independently by a diverse international authorship of experts on the topic. Collectively, these reviews form a comprehensive picture of the current state of the art in LIB recycling, and how these technologies are expected to develop in the future.

25 ENERGY STORAGE↗