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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Role of Polycyclic Aromatic Alkylammonium Cations in Tuning the Electronic Properties and Band Alignment of Two-Dimensional Hybrid Perovskite Semiconductors

Two-dimensional hybrid organic–inorganic perovskites (HOIPs) have recently drawn intense attention as potential photovoltaic materials. However, n = 1 two-dimensional (2D) HOIPs face the challenge of low conductivity between the inorganic layers, leading to unsatisfactory device performance. Interestingly, 2D HOIPs employing π-conjugated molecules as organic moieties show energy and charge transfers between organic and inorganic layers, indicating potentially efficient carrier transport for photovoltaic applications. Nevertheless, the development of 2D HOIP-based solar cells especially utilizing polycyclic aromatic alkylammonium as cations is in its infancy. Herein, we investigated the electronic structure and band alignment of a series of n = 1 2D Ruddlesden–Popper (RP) phase HOIPs containing different polycyclic aromatic groups and alkyl chains, based on density functional theory calculations. We find that the polycyclic aromatic group plays an important role in controlling the functionality of 2D HOIPs by directly modifying band-edge states, and the band alignment at the organic–inorganic interface can be designed to promote either exciton trapping or dissociation for light-emitting or photovoltaic applications, respectively.

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

Traps and transport resistance are the next frontiers for stable non-fullerene acceptor solar cells

Stability is one of the most important challenges facing material research for organic solar cells (OSC) on their path to further commercialization. In the high-performance material system PM6:Y6 studied here, we investigate degradation mechanisms of inverted photovoltaic devices. We have identified two distinct degradation pathways: one requires the presence of both illumination and oxygen and features a short-circuit current reduction, the other one is induced thermally and marked by severe losses of open-circuit voltage and fill factor. We focus our investigation on the thermally accelerated degradation. Our findings show that bulk material properties and interfaces remain remarkably stable, however, aging-induced defect state formation in the active layer remains the primary cause of thermal degradation. The increased trap density leads to higher non-radiative recombination, which limits the open-circuit voltage and lowers the charge carrier mobility in the photoactive layer. Furthermore, we find the trap-induced transport resistance to be the major reason for the drop in fill factor. Our results suggest that device lifetimes could be significantly increased by marginally suppressing trap formation, leading to a bright future for OSC.

14 SOLAR ENERGY↗
DOE OSTI2024

Operando Raman spectroscopy uncovers hydroxide and CO species enhance ethanol selectivity during pulsed CO 2 electroreduction

Pulsed CO 2 electroreduction (CO 2 RR) has recently emerged as a facile way to in situ tune the product selectivity, in particular toward ethanol, without re-designing the catalytic system. However, in-depth mechanistic understanding requires comprehensive operando time-resolved studies to identify the kinetics and dynamics of the electrocatalytic interface. Here, we track the adsorbates and the catalyst state of pre-reduced Cu 2 O nanocubes (~30 nm) during pulsed CO 2 RR using sub-second time-resolved operando Raman spectroscopy. By screening a variety of product-steering pulse length conditions, we unravel the critical role of co-adsorbed OH and CO on the Cu surface next to the oxidative formation of Cu-O ad or CuO x /(OH) y species, impacting the kinetics of CO adsorption and boosting the ethanol selectivity. However, a too low OH ad coverage following the formation of bulk-like Cu 2 O induces a significant increase in the C 1 selectivity, while a too high OH ad coverage poisons the surface for C-C coupling. Thus, we unveil the importance of co-adsorbed OH on the alcohol formation under CO 2 RR conditions and thereby, pave the way for improved catalyst design and operating conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The role of sample–window coupling in shock temperature experiments

Radiometric studies of opaque materials under shock compression probe a sample–window interface that may be very different than the bulk state. Subtle experimental details, particularly an initial sample–window gap vs an adhesively bonded stack, have tremendous influence on measured temperature. This work experimentally tests gapped vs bonded targets and theoretically investigates observed differences in the measured temperature. The results indicate that perturbations created by a thin adhesive are smaller than those suggested by a previous work, whereas sample–window gaps alter the measured state more significantly than that previously realized.

Adhesives↗
DOE OSTI2021

A Josephson junction with h -BN tunnel barrier: observation of low critical current noise

Decoherence in quantum bits (qubits) is a major challenge for realizing scalable quantum computing. One of the primary causes of decoherence in qubits and quantum circuits based on superconducting Josephson junctions is the critical current fluctuation. Many efforts have been devoted to suppressing the critical current fluctuation in Josephson junctions. Nonetheless, the efforts have been hindered by the defect-induced trapping states in oxide-based tunnel barriers and the interfaces with superconductors in the traditional Josephson junctions. Motivated by this, along with the recent demonstration of 2D insulator h-BN with exceptional crystallinity and low defect density, we fabricated a vertical NbSe 2 /h-BN/Nb Josephson junction consisting of a bottom NbSe 2 superconductor thin layer and a top Nb superconductor spaced by an atomically thin h-BN layer. Furthermore, we characterized the superconducting current and voltage (I–V) relationships and Fraunhofer pattern of the NbSe 2 /h-BN/Nb junction. Notably, we demonstrated the critical current noise (1/f noise power) in the h-BN-based Josephson device is at least a factor of four lower than that of the previously studied aluminum oxide-based Josephson junctions. Our work offers a strong promise of h-BN as a novel tunnel barrier for high-quality Josephson junctions and qubit applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Online helium inventory monitoring of JLab cryogenic systems

There are five cryogenic plants at Jefferson Lab which support the LINAC, experiment hall end-stations and test facility. The majority of JLab's helium inventory, which is around 15 tons, is allocated in the LINAC cryo-modules, with the majority of the balance of helium distributed at the cryogenic-plant level mainly as stored gas and liquid for stable operation. Due to the organic evolution of the five plants and independent actions within the experiment halls, the traditional inventory management strategy suffers from rapid identification of potential leaks. This can easily result in losses many times higher than the normally accepted (average) loss rate. A real-time program to quickly identify potential excessive leakage was developed and tested. This program was written in MATLAB© for portability, easy diagnostics and modification. It interfaces directly with EPICS to access the cryogenic system state, and with and NIST REFPROP© for real fluid properties. This program was validated against the actual helium offloaded into the system. The present paper outlines the details of the inventory monitoring program, its validation and a sample of the achieved results.

42 ENGINEERING↗
DOE OSTI2021

Partial charge transfer and absence of induced magnetization in EuS(111)/Bi 2 Se 3 heterostructures

We report that heterostructures made from topological and magnetic insulators promise to form excellent platforms for new electronic and spintronic functionalities mediated by interfacial effects. We report the results of a first-principles density functional theory study of the geometric, electronic structure, and magnetic properties of the EuS( 111 )/Bi 2 Se 3 interface, including van der Waals and relativistic spin-orbit effects. In contrast to previous theoretical studies, we find no appreciable magnetic anisotropy in such a heterostructure. We also do not see additional induced magnetization at the interface or the magnetic proximity effect on the topological states. This is due to the localized nature of Eu moments and because of a partial charge transfer of ~ 0.5 electron from Eu to Se. The formation of the surface dipole shifts the Dirac cone about 0.4 eV below the chemical potential, and the associated electrostatic screening moves the topological state from the first to the second quintuple layer of Bi 2 Se 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2026

Buried Dirac Points in Quantum Spin Hall Insulators: Implications for Majorana Kramers Pair-Based Quantum Computing

Quantum spin Hall insulators (QSHIs) host helical electronic edge states that are protected from backscattering due to time-reversal symmetry (TRS). Despite considerable work investigating QSHI edge states, there is still an open question about their unexpected resilience to large magnetic fields where TRS is undoubtedly broken. In this work, we investigate the transport properties of helical edge states in a QSHI-superconductor (QSHI-SC) junction formed by a In⁢As(15 nm)/Ga⁢Sb(5 nm) double quantum well and a superconducting tantalum (Ta) constriction. We observe a robust conductance plateau up to 2 T, signaling resilient edge-state transport. Using a modified Landauer-Büttiker analysis, we find that the zero-field conductance is consistent with 98% Andreev-reflection probability owing to the high transparency of the (In⁢As/Ga⁢Sb)-Ta interface. Such resilience is consistent with the Dirac point for the edge states being buried in the bulk valence band. We further theoretically show that a buried Dirac point does not affect the robustness of the quasi-one-dimensional topological superconducting phase. We find that a buried Dirac point favors the hybridization of Majorana Kramers pairs (MKPs)—predicted to exist in a QSHI-SC constriction—and fermionic modes in the QSHI vacuum edge resulting in extended MKP states, highlighting the subtle role of buried Dirac points in probing MKPs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Determination of the Parameters of Metal–Insulator–Semiconductor Structures with Ultrathin Insulating Layer from High-Frequency Capacitance–Voltage Measurements

A simple numerical method for processing the data of the high-frequency capacitance–voltage characteristics of metal–insulator–semiconductor structures is proposed. The approach is based on analyzing the experimental characteristics near the flat-band states, where the charge exchange of surface localized electron states is of little importance compared with changes in the near-boundary charged layer in the semiconductor. The developed technique makes it possible, first, to find the necessary parameters of the semiconductor and insulating layer and, second, to obtain the experimental field dependences of the energy-band bending in the semiconductor and the total concentration of the built-in charge, the charge of boundary states and minority charge carriers at the semiconductor–insulator interface in the range from the flat bands to deep depletion. The technique is well applicable to structures with an ultra-thin insulating layer. On n-Si-based metal–oxide–semiconductor samples with an oxide thickness of 39 Å, experimental approbation of the proposed approach is carried out. The accuracy of the obtained results is 2–3%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Features of the Characteristics of Field-Resistant Silicon–Ultrathin Oxide–Polysilicon Structures

Results of studying the features of the current–voltage (I–V) and capacitance–voltage characteristics of field-resistant silicon–ultrathin oxide–polysilicon structures are presented. It turns out that the total recharging of localized electron states and minority carriers concentrated near the substrate–insulator interface, which occurs with a variation in the field voltage, is an order of magnitude higher than that of samples susceptible to damage by the field stress effect. The tunneling I–V characteristic is significantly asymmetric; notably, the current flowing from the field electrode into the silicon substrate is several orders of magnitude lower when compared with the current flowing from silicon to polysilicon at identical external voltages dropping across the insulating layer. To explain this asymmetry, it is assumed that a potential barrier in the transition layer from polysilicon to oxide, which separates the semiconductor electrode and substrate, has a height of ~1 eV and therefore always hinders electrical transport; for reverse currents, this barrier stops limiting the conductivity as soon as the tunneling level becomes higher than it.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Exascale workflow applications and middleware: An ExaWorks retrospective

Exascale computers offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. However, these software combinations and integrations are difficult to achieve due to the challenges of coordinating and deploying heterogeneous software components on diverse and massive platforms. Here, we present the ExaWorks project, which addresses many of these challenges. We developed a workflow Software Development Toolkit (SDK), a curated collection of workflow technologies that can be composed and interoperated through a common interface, engineered following current best practices, and specifically designed to work on HPC platforms. ExaWorks also developed PSI/J, a job management abstraction API, to simplify the construction of portable software components and applications that can be used over various HPC schedulers. The PSI/J API is a minimal interface for submitting and monitoring jobs and their execution state across multiple and commonly used HPC schedulers. We also describe several leading and innovative workflow examples of ExaWorks tools used on DOE leadership platforms. Furthermore, we discuss how our project is working with the workflow community, large computing facilities, and HPC platform vendors to address the requirements of workflows sustainably at the exascale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

GnarlyX: Eulerian multi-material hydrodynamics coupled to equation of state and hyperelastic, plastic constitutive models

GnarlyX is a new hydrocode for direct numerical simulations of the microstructural behavior of high explosives at the mesoscale. We summarize the computational framework for multidimensional, Eulerian multi-material hydrodynamics coupled to EOS and hyperelastic, plastic constitutive models. We present 1D verification tests of multi-material only and combined multimaterial and strength capabilities with comparisons to exact solutions of shock states resulting from an incident shock impacting the material interface of PBX9502 and aluminum. We show that GnarlyX performs well in capturing the resulting shock waves in examining numerical convergence with exact solutions. In later work, we will summarize the thermomechanics and multi-dimensional, parallel computing capabilities in GnarlyX with multi-dimensional verification tests.

42 ENGINEERING↗
NASA NTRS1976

On the kinetics of the pack - Aluminization process

An investigation has been made of the aluminization of unalloyed Ni in fluoride-activated packs of varying Al activity. In packs of low Al activity, in which the ratio of Al to Ni was less than 50 at. pct, the specimen surface quickly came to equilibrium with the pack and remained close to equilibrium for the duration of normal coating runs. In these packs the kinetics of aluminization was controlled by diffusion in the solid. In packs of higher Al activity the surface of the specimen did not come to equilibrium with the pack and the kinetics of the process was governed by a combination of solid and gas diffusion rates. Under most conditions however, the surface composition was time-invariant and a steady-state appeared to exist at the pack-coating interface. By combining Levine and Caves' model for gaseous diffusion in pure-Al packs with calculations of solid diffusion rates some success has been achieved in explaining the results.

Sivakumar, R.↗
NASA NTRS1980

Sensors, controls, and man-machine interface for advanced teleoperation

Some advances are reviewed which have been made in teleoperator (i.e., mechanical activities performed by mechanical devices at a remote site under remote control) technology through introduction of sensors, computers, automation, and new man-machine interface devices and techniques for remote manipulator control. The state of the art is summarized and some basic problems and challenging developments are examined.

Bejczy, A. K.↗
NASA NTRS1983

RS-232 communications analyzer module for HP-1602A logic analyzer

The design and construction of a simple ASCII analyzer is described. It was built to interface directly to a Hewlett-Packard 1602A logic state analyzer but the circuitry could easily be configured to operate with any logic analyzer. The design of the ASCII analyzer allows the use of all the trace and delay functions for the HF-1602A. The ASCII analyzer circuit utilizes two universal Asynchronous Receiver/Transmitters (UAR/Ts) to simultaneously examine both the transmit and receive serial data lines. Baud rates from 300 to 9600 bits per second are selectable with the externally mounted DIP switch. The unit requires no external power supply connection and all of the integrated circuits are CMOS for low power consumption.

Yost, S. R.↗
NASA NTRS1984

Aerospace crew station design

Consideration is given to spacecraft cockpits and work stations, commercial aircraft cockpits and crew stations, high performance aircraft cockpits and crew stations, and space stations and habitat crew stations. Particular attention is given to an historical review of NASA manned spacecraft crew stations, ESA spacelab crew stations, the evolution of commercial aircraft flight station design, Boeing 757/767 flight deck, a historical review of Concorde flight deck design, trends in the cockpit design of new European fighters, and state-of-the-art applications for Space Station crew interface design.

Carr, Gerald P.↗
NASA NTRS1993

Bench checkout equipment for spaceborne laser altimeter systems

This paper addresses the requirements for testing and characterizing spaceborne laser altimeter systems. The Bench Checkout Equipment (BCE) system, test requirements, and flow-down traceability from the instrument system's functional requirements will also be presented. Mars Observer Laser Altimeter (MOLA) and the MOLA BCE are presented as representative of a 'typical' laser altimeter and its corresponding test system. The testing requirements of other or future laser altimeter systems may vary slightly due to the specific spacecraft interface and project requirements. MOLA, the first solid-state interplanetary laser altimeter, was designed to be operational in Mars orbit for two Earth years. MOLA transmits a 7.5 ns pulse at a wavelength of 1.064 microns with a 0.25 mr beam divergence and a pulse repetition rate of 10 Hz. The output energy is specified at 45 mj at the beginning of mapping orbit and 30 mj at the end of one Martian year. MOLA will measure the laser pulse transit time from the spacecraft to the Mars surface and return to a resolution of 1.5 meters.

Smith, James C.↗
NASA NTRS1993

Accurate upwind methods for the Euler equations

A new class of piecewise linear methods for the numerical solution of the one-dimensional Euler equations of gas dynamics is presented. These methods are uniformly second-order accurate, and can be considered as extensions of Godunov's scheme. With an appropriate definition of monotonicity preservation for the case of linear convection, it can be shown that they preserve monotonicity. Similar to Van Leer's MUSCL scheme, they consist of two key steps: a reconstruction step followed by an upwind step. For the reconstruction step, a monotonicity constraint that preserves uniform second-order accuracy is introduced. Computational efficiency is enhanced by devising a criterion that detects the 'smooth' part of the data where the constraint is redundant. The concept and coding of the constraint are simplified by the use of the median function. A slope steepening technique, which has no effect at smooth regions and can resolve a contact discontinuity in four cells, is described. As for the upwind step, existing and new methods are applied in a manner slightly different from those in the literature. These methods are derived by approximating the Euler equations via linearization and diagonalization. At a 'smooth' interface, Harten, Lax, and Van Leer's one intermediate state model is employed. A modification for this model that can resolve contact discontinuities is presented. Near a discontinuity, either this modified model or a more accurate one, namely, Roe's flux-difference splitting. is used. The current presentation of Roe's method, via the conceptually simple flux-vector splitting, not only establishes a connection between the two splittings, but also leads to an admissibility correction with no conditional statement, and an efficient approximation to Osher's approximate Riemann solver. These reconstruction and upwind steps result in schemes that are uniformly second-order accurate and economical at smooth regions, and yield high resolution at discontinuities.

Huynh, Hung T.↗