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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Systematic Parameterization of Lignin for the CHARMM Force Field

Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization for emerging lignin structures both from natural variants and engineered lignin structures. Since polymerization of lignin occurs via radical intermediates, multiple C-O and C-C linkages have been isolated , and the current force field only represents a small subset of lignin the diverse lignin structures found in plants. In order to take into account the wide range of lignin polymerization chemistries, monomers and dimer combinations of C-, H-, G-, and S-lignins as well as with hydroxycinnamic acid linkages were subjected to extensive quantum mechanical calculations to establish target data from which to build a complete molecular mechanics force field tuned specifically for diverse lignins. This was carried out in a GPU-accelerated global optimization process, whereby all molecules were parameterized simultaneously using the same internal parameter set. By parameterizing lignin specifically, we are able to more accurately represent the interactions and conformations of lignin monomers and dimers relative to a general force field. This new force field will enables computational researchers to study the effects of different linkages on the structure of lignin, as well as construct more accurate plant cell wall models based on observed statistical distributions of lignin that differ between disparate feedstocks, and guide further lignin engineering efforts.

09 BIOMASS FUELS↗
DOE OSTI2024

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum Approximate Optimization Algorithm in Python

This is software in Python that simulates the quantum approximate optimization algorithm (QAOA) as described in https://arxiv.org/abs/1411.4028. The software has customization that speeds up simulation and provides interface to the Rapid Optimization Library (ROL) developed at Sandia. SAND2019-8935 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

von Winckel, Gregory↗
NASA NTRS1996

SSME Condition Monitoring Using Neural Networks and Plume Spectral Signatures

For a variety of reasons, condition monitoring of the Space Shuttle Main Engine (SSME) has become an important concern for both ground tests and in-flight operation. The complexities of the SSME suggest that active, real-time condition monitoring should be performed to avoid large-scale or catastrophic failure of the engine. In 1986, the SSME became the subject of a plume emission spectroscopy project at NASA's Marshall Space Flight Center (MSFC). Since then, plume emission spectroscopy has recorded many nominal tests and the qualitative spectral features of the SSME plume are now well established. Significant discoveries made with both wide-band and narrow-band plume emission spectroscopy systems led MSFC to develop the Optical Plume Anomaly Detection (OPAD) system. The OPAD system is designed to provide condition monitoring of the SSME during ground-level testing. The operational health of the engine is achieved through the acquisition of spectrally resolved plume emissions and the subsequent identification of abnormal emission levels in the plume indicative of engine erosion or component failure. Eventually, OPAD, or a derivative of the technology, could find its way on to an actual space vehicle and provide in-flight engine condition monitoring. This technology step, however, will require miniaturized hardware capable of processing plume spectral data in real-time. An objective of OPAD condition monitoring is to determine how much of an element is present in the SSME plume. The basic premise is that by knowing the element and its concentration, this could be related back to the health of components within the engine. For example, an abnormal amount of silver in the plume might signify increased wear or deterioration of a particular bearing in the engine. Once an anomaly is identified, the engine could be shut down before catastrophic failure occurs. Currently, element concentrations in the plume are determined iteratively with the help of a non-linear computer code called SPECTRA, developed at the USAF Arnold Engineering Development Center. Ostensibly, the code produces intensity versus wavelength plots (i.e., spectra) when inputs such as element concentrations, reaction temperature, and reaction pressure are provided. However, in order to provide a higher-level analysis, element concentration is not specified explicitly as an input. Instead, two quantum variables, number density and broadening parameter, are used. Past experience with OPAD data analysis has revealed that the region of primary interest in any SSME plume spectrum lies in the wavelength band of 3300 A to 4330 A. Experience has also revealed that some elements, such as iron, cobalt and nickel, cause multiple peaks over the chosen wavelength range whereas other elements (magnesium, for example) have a few, relatively isolated peaks in the chosen wavelength range. Iteration with SPECTRA as a part of OPAD data analysis is an incredibly labor intensive task and not one to be performed by hand. What is really needed is the "inverse" of the computer code but the mathematical model for the inverse mapping is tenuous at best. However, building generalized models based upon known input/output mappings while ignoring details of the governing physical model is possible using neural networks. Thus the objective of the research project described herein was to quickly and accurately predict combustion temperature and element concentrations (i.e., number density and broadening parameter) from a given spectrum using a neural network. In other words, a neural network had to be developed that would provide a generalized "inverse" of the computer code SPECTRA.

Hopkins, Randall↗
DOE OSTI2017

Terahertz metasurface quantum-cascade VECSELs: theory and performance

A longstanding challenge for terahertz quantum-cascade (QC) lasers is achieving both a high power and high-quality beam pattern, this is due in part due to their use of sub-wavelength metallic waveguides. Recently, the vertical-external-cavity surface-emitting laser (VECSEL) concept was demonstrated for the first time in the terahertz range and for a QC-laser. This is enabled by the development of an amplifying metasurface reflector capable of coupling incident free-space THz radiation to the QC-laser material such that it is amplified and re-radiated. The THz metasurface QC-VECSEL initiates a new approach for making QC-lasers with high power and excellent beam pattern. Furthermore, the ability to engineer the electromagnetic phase, amplitude, and polarization response of the metasurface enables lasers with new functionality. Our article provides an overview of the fundamental theory, design considerations, and recent results for high-performance THz QC-VECSELs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Exploring the elastic and electronic properties of chromium molybdenum diboride alloys

We perform first-principles calculations to study the structural, mechanical, thermal, electronic, and magnetic properties of Cr 1-x Mo x B 2 for x = 0.25, 0.33, 0.50, 0.67 and 0.75. Based on structural search methods, we determine the ground-state structure for each concentration. The ternaries are either monoclinic (x = 0.25, 0.75) or trigonal (x = 0.33, 0.50, 0.67). The calculated mechanical properties reveal that the strength of Cr 1-x Mo x B 2 is maximized for x = 0.50. Cr 0.5 Mo 0.5 B 2 exhibits excellent mechanical properties (B = 298 GPa, Y = 558 GPa, G = 235 Gpa, ν = 0.19, H v =27 GPa), surpassing those of β-MoB 2 at a lower cost. All of these ternaries are hard alloys with Vickers hardness greater than 24 GPa. Chemical bonding analysis demonstrates that the strength of the new compounds is related to the alternating planar and buckled B-B layers, as well as the strong TM-B bonds. Finally, the enhanced strength of Cr 0.5 Mo 0.5 B 2 is a consequence of the high density of strong interlayer Cr-Mo metallic bonds around the Fermi level.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Superconductivity in few-layer stanene

A single atomic slice of α-tin—stanene—has been predicted to host the quantum spin Hall effect at room temperature, offering an ideal platform to study low-dimensional and topological physics. Although recent research has focused on monolayer stanene, the quantum size effect in few-layer stanene could profoundly change material properties, but remains unexplored. By exploring the layer degree of freedom, we discover superconductivity in few-layer stanene down to a bilayer grown on PbTe, while bulk α-tin is not superconductive. Through substrate engineering, we further realize a transition from a single-band to a two-band superconductor with a doubling of the transition temperature. In situ angle-resolved photoemission spectroscopy (ARPES) together with first-principles calculations elucidate the corresponding band structure. The theory also indicates the existence of a topologically non-trivial band. Thus, our experimental findings open up novel strategies for constructing two-dimensional topological superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Observation of nonlocal Josephson effect on double InAs nanowires

Short-range coherent coupling of two Josephson junctions (JJs) are predicted to generate a supercurrent in one JJ nonlocally modulated by the phase difference in the other. We report on observation of the nonlocal Josephson effect on double InAs nanowires as experimental evidence of the coherent coupling. We measure one JJ sharing one superconducting electrode with the other JJ and observe switching current oscillation as a control of the nonlocal phase difference. Our result will contribute to engineer novel superconducting phenomena with the short-range coherent coupling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Chemical-free n-type and p-type multilayer-graphene transistors

Here, a single-step doping method to fabricate n- and p-type multilayer graphene (MG) top-gate field effect transistors (GFETs) is demonstrated. The transistors are fabricated on soda-lime glass substrates, with the n-type doping of MG caused by the sodium in the substrate without the addition of external chemicals. Placing a hydrogen silsesquioxane (HSQ) barrier layer between the MG and the substrate blocks the n-doping, resulting in p-type doping of the MG above regions patterned with HSQ. The HSQ is deposited in a single fabrication step using electron beam lithography, allowing the patterning of arbitrary sub-micron spatial patterns of n- and p-type doping. When a MG channel is deposited partially on the barrier and partially on the glass substrate, a p-type and n-type doping profile is created, which is used for fabricating complementary transistors pairs. Unlike chemically doped GFETs in which the external dopants are typically introduced from the top, these substrate doped GFETs allow for a top gate which gives a stronger electrostatic coupling to the channel, reducing the operating gate bias. Overall, this method enables scalable fabrication of n- and p-type complementary top-gated GFETs with high spatial resolution for graphene microelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Integrated high electron mobility transistors in GaAs/AlGaAs heterostructures for amplification at sub-Kelvin temperatures

Here, we demonstrate the use of custom high electron mobility transistors (HEMTs) fabricated in GaAs/AlGaAs heterostructures to amplify current from quantum dot devices. The amplifier circuit is located adjacent to the quantum dot device, at sub-Kelvin temperatures, in order to reduce the impact of cable capacitance and environmental noise. Using this circuit, we show a current gain of 380 for 0.56 μW of power dissipation, with a bandwidth of 2.7 MHz and current noise referred to the input of 24 fA/Hz 1/2 for frequencies of 0.1–1 MHz. The power consumption required for similar gain is reduced by more than a factor of 20 compared to a previous demonstration using a commercial off-the-shelf HEMT. Lastly, we also demonstrate integration of a HEMT amplifier circuit on-chip with a quantum dot device, which has the potential to reduce parasitics and should allow for more complex circuits with reduced footprints.

42 ENGINEERING↗
DOE OSTI2021

Integration of high permittivity BaTiO 3 with AlGaN/GaN for near-theoretical breakdown field kV-class transistors

In this Letter, we discuss AlGaN/GaN HEMTs integrated with high permittivity BaTiO 3 dielectric to enable enhanced breakdown characteristics. We show that using high permittivity BaTiO 3 dielectric layers in the gate and drain access regions prevents premature gate breakdown, leading to average breakdown fields exceeding 3 MV/cm at a gate-to-drain spacing of 4 μm. The higher breakdown fields enable a high power figure of merit above 2.4 GW/cm 2 in devices with a gate-to-drain spacing of 6 μm. This work demonstrates that electrostatic engineering using high-permittivity dielectrics can enable AlGaN/GaN HEMTs in approaching the material breakdown field limits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Reduced photothermal heating in diamonds enriched with H3 point defects

Solid-state laser refrigeration of semiconductors remains an outstanding experimental challenge. In this work, we show that, following excitation with a laser wavelength of 532 nm, bulk diamond crystals doped with H3 centers both emit efficient up-conversion (anti-Stokes) photoluminescence and also show significantly reduced photothermal heating relative to crystals doped with nitrogen–vacancy (NV) centers. The H3 center in diamond is a highly photostable defect that avoids bleaching at high laser irradiances of 10–70 MW/cm 2 and has been shown to exhibit laser action, tunable over the visible band of 500–600 nm. Here, the observed reduction of photothermal heating arises due to a decrease in the concentration of absorbing point defects, including NV-centers. These results encourage future exploration of techniques for H3 enrichment in diamonds under high-pressure, high-temperature conditions for the simultaneous anti-Stokes fluorescence cooling and radiation balanced lasing in semiconductor materials. Reducing photothermal heating in diamond through the formation of H3 centers also opens up new possibilities in quantum sensing via optically detected magnetic resonance spectroscopy at ambient conditions.

42 ENGINEERING↗
DOE OSTI2021

Qubit spin ice

Artificial spin ices are frustrated spin systems that can be engineered, in which fine tuning of geometry and topology has allowed the design and characterization of exotic emergent phenomena at the constituent level. Here, we report a realization of spin ice in a lattice of superconducting qubits. Unlike conventional artificial spin ice, our system is disordered by both quantum and thermal fluctuations. The ground state is classically described by the ice rule, and we achieved control over a fragile degeneracy point, leading to a Coulomb phase. The ability to pin individual spins allows us to demonstrate Gauss’s law for emergent effective monopoles in two dimensions. The demonstrated qubit control lays the groundwork for potential future study of topologically protected artificial quantum spin liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mitigating photorefractive effect in thin-film lithium niobate microring resonators

Thin-film lithium niobate is an attractive integrated photonics platform due to its low optical loss and favorable optical nonlinear and electro-optic properties. However, in applications such as second harmonic generation, frequency comb generation, and microwave-to-optics conversion, the device performance is strongly impeded by the photorefractive effect inherent in thin-film lithium niobate. In this paper, we show that the dielectric cladding on a lithium niobate microring resonator has a significant influence on the photorefractive effect. By removing the dielectric cladding layer, the photorefractive effect in lithium niobate ring resonators can be effectively mitigated. Our work presents a reliable approach to control the photorefractive effect on thin-film lithium niobate and will further advance the performance of integrated classical and quantum photonic devices based on thin-film lithium niobate.

42 ENGINEERING↗
DOE OSTI2025

Time-resolved momentum imaging of UV photodynamics in structural isomers of iodopropane probed by site-selective XUV ionization

The photodynamics of 1- and 2-iodopropane (1 and 2-IP) were studied in a time-resolved scheme incorporating ultraviolet (UV) excitation and extreme ultraviolet (XUV) probing, which initiates photoionization selectively from the I 4d core orbital. UV absorption in the A-band of both isomers leads to prompt C–I bond fission, with significant disposal of internal energy into the propyl radical product. Site-selective ionization enables a range of charge transfer (CT) processes between the nascent highly charged iodine ions and neutral propyl radicals, dependent on the interfragment distance at the instant of ionization. Subtle differences in the dynamics of these CT processes between the two isomers are observed. In 1-IP, the kinetic energies of iodine ions produced by UV photodissociation and subsequent XUV multiple ionization increased notably over the first few hundred femtoseconds, which could be understood in terms of differing gradients along the photodissociation coordinates of the neutral and polycationic states involved in the pump and probe steps, respectively. Led by a recent report of HI elimination in UV photoexcited 2-IP [Todt et al., Phys. Chem. Chem. Phys., 22(46), 27338 (2020)], we also model the most likely signatures of this process in the present experiment, and can identify signal in the 2-IP data (that is absent or significantly weaker in the data from the unbranched 1-IP isomer) that is consistent with such a process occurring on ultrafast timescales.

Allum, Felix [Deutsches Elektronen-Synchrotron (DE↗