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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, in this work, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). Large-scale first principles simulations are enabled by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a “bulk unfolding” scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.

42 ENGINEERING↗
DOE OSTI2023

Pairwise‐Parallel Entangling Gates on Orthogonal Modes in a Trapped‐Ion Chain

Abstract Parallel operations are important for both near‐term quantum computers and larger‐scale fault‐tolerant machines because they reduce execution time and qubit idling. This study proposes and implements a pairwise‐parallel gate scheme on a trapped‐ion quantum computer. The gates are driven simultaneously on different sets of orthogonal motional modes of a trapped‐ion chain. This work demonstrates the utility of this scheme by creating a Greenberger‐Horne‐Zeilinger (GHZ) state in one step using parallel gates with one overlapping qubit. It also shows its advantage for circuits by implementing a digital quantum simulation of the dynamics of an interacting spin system, the transverse‐field Ising model. This method effectively extends the available gate depth by up to two times with no overhead when no overlapping qubit is involved, apart from additional initial cooling. This scheme can be easily applied to different trapped‐ion qubits and gate schemes, broadly enhancing the capabilities of trapped‐ion quantum computers.

Optics↗
DOE OSTI2024

Statistical Complexity of Quantum Learning

Abstract Learning problems involve settings in which an algorithm has to make decisions based on data, and possibly side information such as expert knowledge. This study has two main goals. First, it reviews and generalizes different results on the data and model complexity of quantum learning, where the data and/or the algorithm can be quantum, focusing on information‐theoretic techniques. Second, it introduces the notion of copy complexity, which quantifies the number of copies of a quantum state required to achieve a target accuracy level. Copy complexity arises from the destructive nature of quantum measurements, which irreversibly alter the state to be processed, limiting the information that can be extracted about quantum data. As a result, empirical risk minimization is generally inapplicable. The paper presents novel results on the copy complexity for both training and testing. To make the paper self‐contained and approachable by different research communities, an extensive background material is provided on classical results from statistical learning theory, as well as on the distinguishability of quantum states. Throughout, the differences between quantum and classical learning are highlighted by addressing both supervised and unsupervised learning, and extensive pointers are provided to the literature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Halide perovskite-polymer composite film for bright and stable light-emitting devices

Stability is the primary hindrance for the application of halide perovskite material in light-emitting devices, solar cells, and other devices. In this work, halide perovskite and polymer composite film have been prepared for stable and bright light-emitting devices. Pure-phase Cs4PbBr6 crystals have been synthesized, and their photoluminescence (PL) properties and fluorescence lifetimes have been investigated. The Cs 4 PbBr 6 crystals exhibited high uniformity but underwent rapid photodegradation under light irradiation. To address this issue, we prepared bright light-emitting devices using composite of Cs 4 PbBr 6 crystals and polyethylene oxide (PEO) as the emission layer. The aim was to improve the optical and physical properties of halide perovskites, such as photodegradation and stability. PEO, with its excellent film-forming ability, created a uniform and dense film on the halide perovskite surface, filling microscopic defects and providing a protective barrier. FTIR, morphology, and PL analyses confirmed the protective role of the halide perovskite and polymer composite film. The composite film light-emitting devices demonstrated improved stability and higher PL brightness, with a peak brightness approaching 3 × 10 8 cd/m 2 , which was approximately 75% higher than the pure halide perovskite devices.

Composite film↗
DOE OSTI2022

Line coupling and line mixing effects on calculated widths of symmetric-top molecules with the k-degeneracy: A theoretical study of N 2 -, O 2 -, and air-broadened lines of CH 3 I

Calculations of the N 2 -, O 2 -, and air-broadened widths, together with their temperature dependence exponents have been made for transitions of CH 3 I in the ν 5 and ν 6 bands. The calculations are based on a semi-classical line shape formalism developed by the current authors through modifying and refining the Robert-Bonamy formalism. In recent years, we have applied this formalism for linear molecules, symmetric-top molecules with inversion symmetry, and asymmetric-top molecules. For symmetric-top molecules with the k degeneracy such as CH 3 I, the formalism has a new feature. In this case, one should consider each of the CH 3 I transitions labeled by k i or f ≠ 0 as a doublet. Then, one needs to consider the effects of the line mixing process between these two components. Furthermore, comparisons of our theoretical predictions with some data available demonstrate a very reasonable agreement. Finally, we propose new experiments at higher perturber pressures that would enable one to check the theoretically calculated relaxation matrices and to extend the analysis to the inter-doublet mixing effects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Battery anode design: From 1D nanostructure to 3D nanoarchitecture – Enabling next-generation energy storage technology

Recently, many studies have reported the efficacy of 1D silicon nanostructures as anode materials (mostly nanowires) due to their large surface to volume ratio which could be an advantage in terms of charging kinetics. Anode design is a crucial factor for the further development of lithium-ion battery (LIB) technology, especially in terms of achieving the high charging rate performance, as typically needed in electric vehicles (EV). 3D nanostructures have been identified as the key to dramatically enhanced charging rate of LIB, in addition to the change of materials (from carbon-based anode to silicon-based). However, existing fabrication methodologies for 3D nanostructures are inherently expensive – using advanced lithography techniques or other nanopatterning methodologies, as well as using additive manufacturing approaches. Electrospinning (as an integrated additive manufacturing methodology) may be used to produce low-cost 3D-printed fiber structures. Here, in the present study, we demonstrate the groundwork in this field of research in the past 3–4 years, which would allow the extension of this special additive manufacturing approach to reach nanoscale 3D-printed fiber structures more economically and with scalability for manufacturing. This would pave the way to achieve the order of magnitude increase in battery charging rate as needed to realize the vision of the electrification of mobility/transportation.

25 ENERGY STORAGE↗
DOE OSTI2020

Laser-assisted embedding of all-glass optical fiber sensors into bulk ceramics for high-temperature applications

We develop a laser-assisted sensor embedding process to embed all-glass optical fiber sensors into bulk ceramics for high-temperature applications. A specially designed two-step microchannel was fabricated on an Al 2 O 3 substrate for sensor embedment using a picosecond (ps) laser. An optical fiber Intrinsic Fabry-Perot Interferometer (IFPI) sensor was embedded at the bottom of the microchannel and covered by Al 2 O 3 slurry which was subsequently sintered by a CO 2 laser. The sensor spectrum was in-situ monitored during the laser sintering process to ensure the survival of the sensor and optimize the laser sintering parameters. By testing in furnace through high temperature, the embedded optical fiber shows improved stability after CO 2 laser sealing, resulting in the linear temperature response of the embedded optical fiber IFPI sensor. To improve the embedded IFPI sensor for thermal strain measurement, a dummy fiber was co-embedded with the sensing fiber to improve the mechanical bonding between the sensing fiber and the ceramic substrate so that the thermal strain of the ceramic substrate can apply on the sensing fiber. The response sensitivity, measurement repeatability and high-temperature long-term stability of the embedded optical fiber IFPI sensor were evaluated in this work.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Effect of hatch spacing and laser power on microstructure, texture, and thermomechanical properties of laser powder bed fusion (L-PBF) additively manufactured NiTi

This study systematically evaluates the effects of laser powder bed fusion additive manufacturing (L-PBF-AM) parameters (hatch spacing and laser power) on the thermomechanical behavior and microstructure of Ni 50.8 Ti 49.2 shape memory alloy. The samples were fabricated with hatch spacings from 40 to 240 µm and laser powers of 50 and 100 W at a constant scanning speed of 125 mm/s, resulting in parts with volumetric energy density levels from 55 to 666 J/mm 3 and two sets of linear energy densities of 0.4 and 0.8 J/mm. The results showed a reduced melt pool size and discontinuity of scan tracks with decreased laser power. Additionally, the porosity level was increased with larger hatch spacing and lower laser power. More notably, the transformation temperatures increased, and the critical stress, recoverable strain, and functional stability of samples improved with lower hatch spacing, where the recovery ratio of up to 90% was observed, regardless of the employed laser power. This study also discussed the relationship between the fabrication process and texture formation in the L-PBF-AM process. In conclusion, the advantage of L-PBF-AM was revealed in tailoring the microstructure from highly textured samples in [1 1 1] or [0 0 1] direction when hatch spacing lower than laser beam focused was employed, to the appearance of equiaxed solidification front with island grains and random orientations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Conducting polymer-based electrochemical sensors: Progress, challenges, and future perspectives

Conducting polymers are promising due to their unique properties, such as excellent electrical and optical properties, physical and chemical stability, high conductivity, and effective redox properties with high-temperature stability and biocompatibility. Due to these properties, conducting polymers are useful in diverse applications like sensors, batteries, oil industries, biosensors, biomedicines, catalysis, cancer treatment, etc. This review article aims to discuss the recent trends and analysis of conducting polymer-based electrochemical sensors in diverse areas with all required sensor characteristics, such as the derived limit of detection, utilized techniques for the sensing analysis and derived linear dynamic range with the stability of the sensors. Conducting polymers and their nanocomposites-based electrochemical sensors have demonstrated exceptional capabilities towards detecting various biomolecules, heavy metals, pesticides, and viruses like SARS-COV-2. Incorporation of redox mediators, use of conducting hydrogels, and molecular imprinting are promising strategies for better performance of the derived sensor. The article has demonstrated the existing challenges and limitations and provided solutions in the field. In the future, conducting polymers-based electrochemical sensors can be utilized in wearable sensors and integrated with IoT devices for better reach in real-time applications. They can also be made more accessible with precise control and data output by following specific methodologies. Utilizing green and sustainable conducting polymers can be crucial in advancing eco-friendly practices in the future. Conducting polymer-based electrochemical sensors has affectivity in neurochemical and pathogen sensing, which is essential for brain function and mental health.

42 ENGINEERING↗
DOE OSTI2024

Poly(cyclosilane) Postpolymerization Hydrosilylation

Postpolymerization functionalization is a key strategy in the diversification of polymeric materials for the conferral of tailored properties. Poly(cyclosilane)s are structurally complex polymers with an all-silicon backbone, featuring a periodic array of hydrido (Si–H) side chains that are potentially suitable for postpolymerization functionalization via hydrosilylation. At the same time, classical methods for hydrosilylation employing Pt- or Pd-based catalysts can result in Si–Si bond scission. In this work, we demonstrate borane-catalyzed hydrosilylation reactions between α-olefins and small molecules or three distinct poly(cyclosilane) architectures. We investigate chemoselectivity for end group versus internal Si–H groups and find that 29 Si cross-polarization magic angle spinning can provide insight on site-selectivity in the functionalization of a complex poly(cyclosilane). Furthermore, we show that postpolymerization hydrosilylation, converting oxidatively sensitive Si–H groups to Si–alkyl chains, modulates solubility and physical characteristics, optical properties, pyrolytic reactivity, and air sensitivity.

36 MATERIALS SCIENCE↗