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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Controlling Mass Transport in Direct Carbon Dioxide Zero-Gap Electrolyzers via Cell Compression

The development of high-performance CO 2 electrolyzers is crucial for accelerating the sustainable production of fuels and chemicals integrated with renewable energy sources. Here, we introduce a methodology to actively control mass transport inside a realistic zero-gap membrane electrode assembly of a CO 2 electrolyzer by varying the gasket thickness, which consequently changes the cell compression. This allows control over the thickness and porosity of the gas diffusion electrodes, influencing the overall electrolyzer performance, as demonstrated using Ag-deposited electrodes. At low operating voltages (<2.9 V), both high- and low-compression electrolyzers exhibit similar faradaic efficiencies and partial current densities for CO formation. However, at high voltages, the low-compression electrolyzer with high electrode porosity demonstrates superior CO selectivity and activity with suppressed H 2 formation. These experimental results are validated by the computational membrane electrode assembly (MEA) model developed by using the measured in situ electrode thicknesses and electrode porosities. Additionally, liquid electrolyte saturation at the catalyst layer is found to play a dominant role in determining the mass transport, resulting in a decreased electrolyzer performance with low electrode porosity. Finally, the systematic investigation in this study improves the understanding of the transport dynamics in MEA-based devices and provides insights into optimizing device design parameters for industry-relevant CO 2 electrolysis.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Evaluation of Waveform Profiles for Traveling Wave Ion Mobility Separations in Structures for Lossless Ion Manipulations

Structures for lossless ion manipulations (SLIM) have recently enabled a powerful implementation of traveling wave ion mobility spectrometry (TWIMS) for ultra-high resolution separations. However, optimization of experimental parameters remains challenging. Most TWIMS separations have utilized square-shaped waveforms applied by time-dependent voltage stepping across a repeating sets of electrodes; however, alternative waveforms may provide further improvements to resolution. In this work, we characterize five waveforms (including square and sine) in terms of their transmission efficiency, IMS resolution, and resolving power, and explore the effects of TW amplitude and speed on the performance of each. We found, consistent with previous work, separations were generally improved with higher TW amplitudes, moderately improved by lower speeds (limited by ion ‘surfing’ with the waves), and found decreases in signal intensity at the extremes of operating conditions. The triangle and asymmetric ‘ramp forward’ shaped profiles were found to provide modestly greater resolution and resolving power, an observation we tentatively attribute to their relatively uniform fields and minimal low-field regions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Exponential concentration in quantum kernel methods

Kernel methods in Quantum Machine Learning (QML) have recently gained significant attention as a potential candidate for achieving a quantum advantage in data analysis. Among other attractive properties, when training a kernel-based model one is guaranteed to find the optimal model’s parameters due to the convexity of the training landscape. However, this is based on the assumption that the quantum kernel can be efficiently obtained from quantum hardware. In this work we study the performance of quantum kernel models from the perspective of the resources needed to accurately estimate kernel values. We show that, under certain conditions, values of quantum kernels over different input data can be exponentially concentrated (in the number of qubits) towards some fixed value. Thus on training with a polynomial number of measurements, one ends up with a trivial model where the predictions on unseen inputs are independent of the input data. We identify four sources that can lead to concentration including expressivity of data embedding, global measurements, entanglement and noise. For each source, an associated concentration bound of quantum kernels is analytically derived. Lastly, we show that when dealing with classical data, training a parametrized data embedding with a kernel alignment method is also susceptible to exponential concentration. Our results are verified through numerical simulations for several QML tasks. Altogether, we provide guidelines indicating that certain features should be avoided to ensure the efficient evaluation of quantum kernels and so the performance of quantum kernel methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Identifying the secondary electron cutoff in ultraviolet photoemission spectra for work function measurements of non-ideal surfaces

Abstract Absolute values of work functions can be determined in ultraviolet photoemission spectroscopy (UPS) by measuring the minimum kinetic energy of secondary electrons generated by a known photon energy. However, some samples can produce spectra that are difficult to interpret due to additional intensity below the true secondary electron cutoff. Disordered absorbates on elemental metals add small intensity below the onset for the transition metal surfaces studied, which can be attributed to energy losses after photoelectrons are generated. In contrast, spectra from WO 3−x films can produce multiple onsets with comparable intensity which do not fit this model. False onsets (in the context of work function measurements) can be minimized by optimizing experimental detection parameters including limiting analyzer acceptance angles and pass energy. True work functions can be identified by examining the onsets as the sample bias is varied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Inferring relative dose-dependent color center populations in proton irradiated thoria single crystals using optical spectroscopy

In this work, we have utilized photoluminescence spectroscopy and optical ellipsometry to characterize the dose-dependence of the photoluminescence emission intensity and changes in optical absorption of thoria single crystals subject to irradiation with energetic protons at room- and elevated-temperatures. The photoluminescence peaks and the optical absorption bands are attributed to creation of new electronic states emerging from defects resulting from displacement damage. These bands are most likely associated with electrons trapped at the oxygen vacancy sites similar to color centers formed in other irradiated oxides and halides. Our experimental observations are supported by a standard density functional theory calculation of the electronic structure in pristine and oxygen vacancy-bearing thoria crystals. The dose-dependence of the intensity of the photoluminescence peaks is used to parameterize a rate theory model that estimates the concentration of color centers in the irradiated crystals. This parameterization provides optimized migration barrier parameters for oxygen interstitials and vacancies that simultaneously capture the optical response of the crystals irradiated at room- and elevated-temperature. These optical spectroscopy techniques offer a promising pathway to characterize the population of color centers formed at the sites of oxygen anion vacancies, particularly in irradiated nuclear fuels, where atomic-level defects cannot be readily imaged using electron microscopy. When combined with other direct and indirect characterization tools, our approach can provide new insight into defect formation and accumulation in energy materials over single atomic to extended length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Variational approach to quantum state tomography based on maximal entropy formalism

Quantum state tomography is an integral part of quantum computation and offers the starting point for the validation of various quantum devices. One of the central tasks in the field of state tomography is to reconstruct, with high fidelity, the quantum states of a quantum system. From an experiment on a real quantum device, one can obtain the mean measurement values of different operators. With such data as input, in this report we employ the maximal entropy formalism to construct the least biased mixed quantum state that is consistent with the given set of expectation values. Even though, in principle, the reported formalism is quite general and should work for an arbitrary set of observables, in practice we shall demonstrate the efficacy of the algorithm on an informationally complete (IC) set of Hermitian operators. Such a set possesses the advantage of uniquely specifying a single quantum state from which the experimental measurements have been sampled and hence renders the rare opportunity not only to construct a least-biased quantum state but even replicate the exact state prepared experimentally within a preset tolerance. Here, the primary workhorse of the algorithm is reconstructing an energy function which we designate as the effective Hamiltonian of the system, and parameterizing it with Lagrange multipliers, according to the formalism of maximal entropy. These parameters are thereafter optimized variationally so that the reconstructed quantum state of the system converges to the true quantum state within an error threshold. To this end, we employ a parameterized quantum circuit and a hybrid quantum-classical variational algorithm to obtain such a target state, making our recipe easily implementable on a near-term quantum device.

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

A coarse-grained simulation model for colloidal self-assembly via explicit mobile binders

Colloidal particles with mobile binding molecules constitute a powerful platform for probing the physics of self-assembly. Binding molecules are free to diffuse and rearrange on the surface, giving rise to spontaneous control over the number of droplet–droplet bonds, i.e., valence, as a function of the concentration of binders. This type of valence control has been realized experimentally by tuning the interaction strength between DNA-coated emulsion droplets. Optimizing for valence two yields droplet polymer chains, termed ‘colloidomers’, which have recently been used to probe the physics of folding. To understand the underlying self-assembly mechanisms, here we present a coarse-grained molecular dynamics (CGMD) model to study the self-assembly of this class of systems using explicit representations of mobile binding sites. Further, we explore how valence of assembled structures can be tuned through kinetic control in the strong binding limit. More specifically, we optimize experimental control parameters to obtain the highest yield of long linear colloidomer chains. Subsequently tuning the dynamics of binding and unbinding via a temperature-dependent model allows us to observe a heptamer chain collapse into all possible rigid structures, in good agreement with recent folding experiments. Our CGMD platform and dynamic bonding model (implemented as an open-source custom plugin to HOOMD-Blue) reveal the molecular features governing the binding patch size and valence control, and opens the study of pathways in colloidomer folding. This model can therefore guide programmable design in experiments.

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

Range-separated hybrid functionals for mixed dimensional heterojunctions: Application to phthalocyanines/MoS 2

We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS 2 employing density functional theory (DFT) calculations. We develop a procedure for multi-objective optimal tuning of parameters of range-separated hybrid functionals in these mixed-dimensional systems. Using this procedure, which leads to the asymptotically-correct exchange-correlation potential between molecule and two-dimensional material, we obtain electronic structures consistent with experimental photoemission results for both energy level alignment and electronic bandgaps, representing a significant advance compared to standard DFT methods. We elucidate the MoS 2 valence resonance with the transition-metal phthalocyanine non-frontier 3d orbitals and its dependence on the transition metal atomic number. Based on our calculations, we derive parameter-free, model self-energy corrections that quantitatively accounts for the effects of the heterogeneous dielectric environment on the electronic structure of these mixed-dimensional heterojunctions.

2D materials↗
DOE OSTI2023

The high pressure dependence of x-ray induced decomposition of cadmium oxalate

The high proclivity of x rays to destabilize and distort molecular structures has been previously utilized in the synthesis of novel compounds. Here, we show that x-ray induced decomposition of cadmium oxalate induces chemical and structural transformations only at 0.5 and 1 GPa. Using x-ray diffraction and Raman spectroscopy, the synthesized product is identified as cadmium carbonate with cadmium oxalate remnants, which is stable under ambient conditions. At ambient and >1 GPa pressures, only degradation of the electronic density distribution is observed. The transformation kinetics are examined in terms of Avrami’s model, which demonstrates that despite the necessity of high pressure for efficient x-ray induced synthesis of cadmium carbonate, the rate and geometry of structural synthesis in the 0.5–1 GPa pressure range do not depend on the applied pressure. In addition, the possible role of intermolecular distance and molecular mobility in transformation yield is also discussed. Our experimental results indicate that x-ray induced photochemical synthetic pathways can be modulated and optimized by specific parameter selection such as high pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Design of a 140 GHz waveguide notch filter for millimeter-wave receiver module protection in fusion plasma diagnostics

A carefully designed waveguide-based millimeter-wave notch filter, operating at 140 GHz, safeguards plasma diagnostic instruments from gyrotron leakage. Here, utilizing cylindrical cavity resonators with aperture coupling, the filter efficiently resonates 140 GHz wave-power into the TE 11p mode, optimizing various geometrical parameters for practical fabrication and high-yield production. Thorough thermal analysis ensures its ability to handle power. The filter achieves outstanding performance with over 90 dB rejection at 140 GHz while providing low insertion loss over the passband (110–138 GHz), which is ideally suited for system-on-chip approach F-band diagnostic system applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Scintillator-based Timepix3 detector for neutron spin-echo techniques using intensity modulation

A scintillator-based Timepix3 (TPX3) detector was developed to resolve the high-frequency modulation of a neutron beam in both spatial and temporal domains, as required for neutron spin-echo experiments. In this system, light from a scintillator is manipulated with an optical lens and is intensified using an image intensifier, making it detectable with the TPX3 chip. Two different scintillators, namely, 6 LiF:ZnS(Ag) and 6 LiI:Eu, were investigated to achieve the high resolution needed for spin-echo modulated small-angle neutron scattering (SEMSANS) and modulation of intensity with zero effort (MIEZE). The methodology for conducting event-mode analysis is described, including the optimization of clustering parameters for both scintillators. The detector with both scintillators was characterized with respect to detection efficiency, spatial resolution, count rate, uniformity, and γ-sensitivity. The 6 LiF:ZnS(Ag) scintillator-based detector achieved a spatial resolution of 200 μm and a count rate capability of 1.1 × 10 5 cps, while the 6 LiI:Eu scintillator-based detector demonstrated a spatial resolution of 250 μm and a count rate capability exceeding 2.9 × 10 5 cps. Furthermore, high-frequency intensity modulations in both spatial and temporal domains were successfully observed, confirming the suitability of this detector for SEMSANS and MIEZE techniques, respectively.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

When in-memory computing meets spiking neural networks—A perspective on device-circuit-system-and-algorithm co-design

This review explores the intersection of bio-plausible artificial intelligence in the form of spiking neural networks (SNNs) with the analog in-memory computing (IMC) domain, highlighting their collective potential for low-power edge computing environments. Through detailed investigation at the device, circuit, and system levels, we highlight the pivotal synergies between SNNs and IMC architectures. Additionally, we emphasize the critical need for comprehensive system-level analyses, considering the inter-dependencies among algorithms, devices, circuit, and system parameters, crucial for optimal performance. An in-depth analysis leads to the identification of key system-level bottlenecks arising from device limitations, which can be addressed using SNN-specific algorithm–hardware co-design techniques. This review underscores the imperative for holistic device to system design-space co-exploration, highlighting the critical aspects of hardware and algorithm research endeavors for low-power neuromorphic solutions.

Physics↗
DOE OSTI2020

Modelling of the laser amplification process with allowance for the effect of the temperature distribution in an Yb : YAG gain element on the thermophysical and lasing characteristics of the medium

A time-dependent three-dimensional model for the laser amplification process has been constructed with allowance for the effect of the temperature distribution on the thermophysical and lasing characteristics of gain media. We have performed numerical modelling of the laser amplification process in the gain elements of a two-stage subjoule-level cryogenic laser amplifier operating at a pulse repetition rate of up to 1 kHz. It has been shown that taking into account the temperature distribution is of critical importance in calculation of cryogenically cooled laser amplifiers pumped with high-power diodes. We have found optimal diode pump parameters at which the maximum achievable pulse energy at the amplifier output can reach 300 and 570 mJ at pulse repetition rates of 1000 and 500 Hz, respectively. (extreme light fields and their interaction with matter)

42 ENGINEERING↗
DOE OSTI2021

All-MOCVD-grown gallium nitride diodes with ultra-low resistance tunnel junctions

In this work, we carefully investigate three important effects including postgrowth activation annealing, delta (δ) dose and magnesium (Mg) buildup delay as well as experimentally demonstrate their influence on the electrical properties of GaN homojunction p–n diodes with a tunnel junction (TJ). The diodes were monolithically grown by metalorganic chemical vapor deposition (MOCVD) in a single growth step. By optimizing the annealing parameters for Mg activation, δ-dose for both donors and acceptors at TJ interfaces, and p + -GaN layer thickness, a significant improvement in tunneling properties is achieved. For the TJs embedded within the continuously-grown, all-MOCVD GaN diode structures, ultra-low voltage penalties of 158 mV and 490 mV are obtained at current densities of 20 A cm –2 and 100 A cm –2 , respectively. The diodes with the engineered TJs show a record-low differential resistivity of 1.6 × 10 –4 Ω cm 2 at 5 kA cm –2 .

42 ENGINEERING↗
DOE OSTI2022

Non-linear MHD modelling of edge localized modes suppression by resonant magnetic perturbations in ITER

Edge localized modes (ELMs) suppression by resonant magnetic perturbations (RMPs) was studied with the non-linear magneto-hydro-dynamic (MHD) code JOREK for the ITER H-mode scenarios at 15 MA, 12.5 MA, 10 MA/5.3 T. In this study, the main aim was to demonstrate that ELMs can be suppressed by RMPs while the divertor 3D footprints of heat and particle fluxes remain within divertor material limits. The unstable peeling–ballooning modes responsible for ELMs without RMPs were modelled first for each scenario using numerically accessible parameters for ITER. Then the stabilization of ELMs by RMPs was modelled with the same parameters. RMP spectra, optimized by the linear MHD MARS-F code, with main toroidal harmonics N = 2, N = 3, N = 4 have been used as boundary conditions of the computational domain of JOREK, including realistic RMP coils, main plasma, scrape off layer (SOL) divertor and realistic first wall. The model includes all relevant plasma flows: toroidal rotation, two fluid diamagnetic effects and neoclassical poloidal friction. With RMPs, the main toroidal harmonic and the non-linearly coupled harmonics remain dominant at the plasma edge, producing saturated modes and a continuous MHD turbulent transport thereby avoiding ELM crashes in all scenarios considered here. The threshold for ELM suppression was found at a maximum RMP coils current of 45 kAt–60 kAt compared to the coils maximum capability of 90 kAt. In the high beta poloidal steady-state 10 MA/5.3 T scenario, a rotating QH-mode without ELMs was observed even without RMPs. In this scenario with RMPs N = 3, N = 4 at 20 kAt maximum current in RMP coils, similar QH-mode behaviour was observed however with dominant edge harmonic corresponding to the main toroidal number of RMPs. The present MHD modelling was limited in time by few tens of ms after RMPs were switched on until the magnetic energy of the modes saturates. As a consequence the thermal energy was still evolving on this time scale, far from the ITER confinement time scale and hence only the form of 3D footprints on the divertor targets can be indicated within this set-up. Also note, that the divertor physics was missing in this model, so realistic values of fluxes are out of reach in this modelling. However the stationary 3D divertor and particle fluxes could be simply extrapolated from these results to the stationary situation considering that a large power fraction should be radiated in the core and SOL and only about 50 MW power is going to the divertor, which is an arbitrary, but reasonable number used here. The 3D footprints with RMPs show the characteristic splitting with the main RMP toroidal symmetry. The maximum radial extension of the footprints typically was ~20 cm in inner divertor and ~40 cm in outer divertor with stationary heat fluxes decreasing further out from the initial strike point from ~5 MW m ₋2 to ~1 MW m ₋2 assuming a total power in the divertor and walls is 50 MW. The heat fluxes remain within the divertor target and baffle areas, however with rather small margin in the outer divertor which could be an issue for the first wall especially in transient regimes when part of the plasma thermal energy is released due to switching on the RMP coils. This fact should be considered when RMPs are applied with a more favorable application before or soon after the L–H transition, although optimization is required to avoid increasing the L–H power threshold with RMPs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Photometric redshift estimation of galaxies in the DESI Legacy Imaging Surveys

ABSTRACT The accurate estimation of photometric redshifts plays a crucial role in accomplishing science objectives of the large survey projects. Template-fitting and machine learning are the two main types of methods applied currently. Based on the training set obtained by cross-correlating the DESI Legacy Imaging Surveys DR9 galaxy catalogue and the SDSS DR16 galaxy catalogue, the two kinds of methods are used and optimized, such as eazy for template-fitting approach and catboost for machine learning. Then, the created models are tested by the cross-matched samples of the DESI Legacy Imaging Surveys DR9 galaxy catalogue with LAMOST DR7, GAMA DR3, and WiggleZ galaxy catalogues. Moreover, three machine learning methods (catboost, Multi-Layer Perceptron, and Random Forest) are compared; catboost shows its superiority for our case. By feature selection and optimization of model parameters, catboost can obtain higher accuracy with optical and infrared photometric information, the best performance ($\rm MSE=0.0032$, σNMAD = 0.0156, and $O=0.88{{\ \rm per\ cent}}$) with g ≤ 24.0, r ≤ 23.4, and z ≤ 22.5 is achieved. But eazy can provide more accurate photometric redshift estimation for high redshift galaxies, especially beyond the redshift range of training sample. Finally, we finish the redshift estimation of all DESI Legacy Imaging Surveys DR9 galaxies with catboost and eazy, which will contribute to the further study of galaxies and their properties.

Astronomy & Astrophysics↗
DOE OSTI2023

The GMRT archive atomic gas survey – II. Mass modelling and dark matter halo properties across late-type spirals

Studying the kinematics and mass modelling of galaxies from H i 21 cm data provides valuable insights into the properties of both the baryonic components and the dark matter halo in nearby galaxies. Despite many observational studies, mass modelling of galaxies remains challenging due to different limitations. For example, most of the previous studies involving mass modelling are based on rotation curves derived from 2D velocity fields from H i or H α spectroscopic observation which are often affected by beam smearing and projection effect. However, kinematic modelling done by fitting the ‘Tilted ring model’ to 3D data cube is not affected by these issues. In this study, we present and compare 3D kinematic modelling of a pilot sample of 11 galaxies from the GMRT archive atomic gas survey (GARCIA) using two different publicly available pipelines. We model the observed H i rotation curve using 3.6-μm infrared data and SDSS r-band data for stellar contribution, H i surface density profile for gas, and Navarro–Frenk–White profile for dark matter halo; and employ the Markov chain Monte Carlo optimization method for parameter estimation. Further, to validate our analysis, we revisit important scaling relations, e.g. the M gas –M star relation, M star –M halo relation, M gas –M halo relation and Baryonic Tully–Fisher relation. Here, the scaling relations from our analysis are broadly consistent with that reported in the literature. A larger sample of galaxies from GARCIA in the near future will allow studying these scaling relations in greater details.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

AI-assisted transport of radioactive ion beams

Beams of radioactive heavy ions allow researchers to study rare and unstable atomic nuclei, shedding light into the internal structure of exotic nuclei and on how chemical elements are formed in stars. However, the extraction and transport of radioactive beams rely on time-consuming expert-driven tuning methods, where hundreds of parameters are manually optimized. Here, in this study, we introduce a system that employs Artificial Intelligence (AI), specifically utilizing Bayesian Optimization, to assist in the transport process of radioactive beams. We apply our methodology to real-life scenarios showing advantages when compared with standard tuning methods. This AI-assisted approach can be extended to other radioactive beam facilities around the world to improve operational efficiency and enhance scientific output.

43 PARTICLE ACCELERATORS↗