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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Low-temperature study of array of dopant atoms on transport behaviors in silicon junctionless nanowire transistor

We demonstrate temperature-dependent quantum transport characteristics in silicon junctionless nanowire transistor fabricated on Silicon-on-Insulator substrate by the femtosecond laser lithography. Clear drain-current oscillations originated from dopant-induced quantum dots are observed in the initial stage of the conduction for the silicon nanowire channel at low temperatures. Arrhenius plot of the conductance indicates the transition temperature of 30 K from variable-range hopping to nearest-neighbor hopping, which can be well explained under Mott formalism. The transition of electron hopping behavior is the interplay result between the thermal activation and the Coulomb interaction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Thermo-hydrologic processes in maar eruptions: The role of vapor transport and condensation

Phreatomagmatic eruptions occur when magma interacts directly with water or slurries, commonly from groundwater in the shallow crust, resulting in rapid conversion of thermal energy to mechanical energy in a set of processes known as molten fuel-coolant interaction (MFCI). The efficiency of MFCI is controlled by properties of the magma and coolant, contact surface geometry, and system conditions, such as pressure and temperature; phreatomagmatic behavior can range from passive thermal granulation to violent thermohydraulic explosions (Zimanowski et al., 2015). Maar-diatreme eruptions, characterized by repetitive phreatomagmatic explosions, can form in a wide range of near-surface environments, from soft sediment substrate (e.g., Tecuitlapa, Mexico, Ort and Carrasco-Núñez, 2009; Hopi Buttes, AZ, Lefebvre et al., 2013) to hard, fractured country rock (e.g., West Eifel volcanic field, Germany and Massif Central, France, Lorenz, 2003). Country-rock structure, including faults and joints, rock type, and shallow crustal hydrologic properties, can influence an eruption’s behavior by controlling how much and at what rate water can be supplied to the magma (hydraulic flow rate), and determining the sediment: water ratio in the case of soft-sediment substrate eruptions. In a “soft” substrate environment, volcanic tremor can lead to liquefaction of saturated sediment, producing a slurry that may then interact with magma in unique ways (White, 1996; Auer, et al., 2006).

58 GEOSCIENCES↗
DOE OSTI2012

Determination of the displacement energies of O, Si and Zr under electron beam irradiation

The response of nanocrystalline, stabilizer-free cubic zirconia thin films on a Si substrate to electron beam irradiation with energies of 4, 110 and 200 keV and fluences up to ~1.5 × 1022 e m-2 has been studied to determine the displacement energies. The 110 and 200 keV irradiations were performed in situ using a transmission electron microscope; the 4 keV irradiations were performed ex situ using an electron gun. In all three irradiations, no structural modification of the zirconia was observed, despite the high fluxes and fluences. However the Si substrate on which the zirconia film was deposited was amorphized under the 200 keV electron irradiation. Examination of the electron–solid interactions reveals that the kinetic energy transfer from the 200 keV electrons to the silicon lattice is sufficient to cause atomic displacements, resulting in amorphization. The kinetic energy transfer from the 200 keV electrons to the oxygen sub-lattice of the zirconia may be sufficient to induce defect production, however, no evidence of defect production was observed. The displacement cross-section value of Zr was found to be ~400 times greater than that of O indicating that the O atoms are effectively screened from the electrons by the Zr atoms, and, therefore, the displacement of O is inefficient.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Investigating the human Calcineurin Interaction Network using the π$\phi$LxVP SLiM

Ser/thr phosphorylation is the primary reversible covalent modification of proteins in eukaryotes. As a consequence, it is the reciprocal actions of kinases and phosphatases that act as key molecular switches to fine tune cellular events. It has been well documented that ~400 human ser/thr kinases engage substrates via consensus phosphosite sequences. Strikingly, we know comparatively little about the mechanism by which ~40 human protein ser/thr phosphatases (PSPs) dephosphorylate ~15000 different substrates with high specificity. The identification of substrates of the essential PSP calcineurin (CN) has been exceptionally challenging and only a small fraction has been biochemically confirmed. It is now emerging that CN binds regulators and substrates via two short linear motifs (SLiMs), the well-studied PxIxIT SLiM and the LxVP SLiM, which remains controversial at the molecular level. Here we describe the crystal structure of CN in complex with its substrate NFATc1 and show that the LxVP SLiM is correctly defined as π$\phi$LxVP. Bioinformatics studies using the π$\phi$LxVP SLiM resulted in the identification of 567 potential CN substrates; a small subset was experimentally confirmed. This combined structural-bioinformatics approach provides a powerful method for dissecting the CN interaction network and for elucidating the role of CN in human health and disease.

Science & Technology - Other Topics↗
DOE OSTI2011

Transformation of c-oriented nanowall network to a flat morphology in GaN films on c-plane sapphire

Highlights: {yields} High quality wurtzite structures GaN nanowall network formed on c-plane sapphire. {yields} Tapering of nanowalls at the apex cause electron confinement effects. {yields} Temperature dependent transformation of the six fold nanowall network to a flat morphology. {yields} Growth kinetics is influenced by adatom diffusion, interactions and bonding for GaN layer. -- Abstract: The work significantly optimizes growth parameters for nanostructured and flat GaN film in the 480-830 {sup o}C temperature range. The growth of ordered, high quality GaN nanowall hexagonal honeycomb like network on c-plane sapphire under nitrogen rich (N/Ga ratio of 100) conditions at temperatures below 700 {sup o}C is demonstrated. The walls are c-oriented wurtzite structures 200 nm wide at base and taper to 10 nm at apex, manifesting electron confinement effects to tune optoelectronic properties. For substrate temperatures above 700 {sup o}C the nanowalls thicken to a flat morphology with a dislocation density of 10{sup 10}/cm{sup 2}. The role of misfit dislocations in the GaN overlayer evolution is discussed in terms of growth kinetics being influenced by adatom diffusion, interactions and bonding at different temperatures. The GaN films are characterized by reflection high energy electron diffraction (RHEED), field emission scanning electron (FESEM), high resolution X-ray diffraction (HRXRD) and cathodoluminescence (CL).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Polymer Coatings on Virus-like Particle Nanoreactors at Low Ionic Strength—Charge Reversal and Substrate Access

Virus-like particles (VLPs) are a class of biomaterials which serve as platforms for achieving the desired functionality through interior and exterior modifications. Through ionic strength-mediated electrostatic interactions, VLPs have been assembled into hierarchically ordered materials. This work builds on predictive models to prepare polymer-coated VLP dusters at very low ionic strength. Zeta potential measurements showed that the clusters carried a strongly positive charge, a complete charge reversal from the VLP building block. SAXS analysis confirmed polymer adsorption onto the VLP exterior. Furthermore, we then studied the activity of an encapsulated enzyme toward small molecular and macromolecular substrates to determine the effect of each component of the hierarchically assembled material. We found that while encapsulation and polymer coating did not have a large effect on access to the enzyme by its native, small molecular substrate, substrate modification with a macromolecule caused the polymer coating and encapsulation to affect the access to the enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Visualizing Active-Site Dynamics in Single Crystals of HePTP: Opening of the WPD Loop Involves Coordinated Movement of the E Loop

Phosphotyrosine hydrolysis by protein tyrosine phosphatases (PTPs) involves substrate binding by the PTP loop and closure over the active site by the WPD loop. The E loop, located immediately adjacent to the PTP and WPD loops, is conserved among human PTPs in both sequence and structure, yet the role of this loop in substrate binding and catalysis is comparatively unexplored. Hematopoietic PTP (HePTP) is a member of the kinase interaction motif (KIM) PTP family. Compared to other PTPs, KIM-PTPs have E loops that are unique in both sequence and structure. In order to understand the role of the E loop in the transition between the closed state and the open state of HePTP, we identified a novel crystal form of HePTP that allowed the closed-state-to-open-state transition to be observed within a single crystal form. These structures, which include the first structure of the HePTP open state, show that the WPD loop adopts an 'atypically open' conformation and, importantly, that ligands can be exchanged at the active site, which is critical for HePTP inhibitor development. These structures also show that tetrahedral oxyanions bind at a novel secondary site and function to coordinate the PTP, WPD, and E loops. Finally, using both structural and kinetic data, we reveal a novel role for E-loop residue Lys182 in enhancing HePTP catalytic activity through its interaction with Asp236 of the WPD loop, providing the first evidence for the coordinated dynamics of the WPD and E loops in the catalytic cycle, which, as we show, is relevant to multiple PTP families.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Patchy nanoparticles by atomic stencilling

Stencilling, in which patterns are created by painting over masks, has ubiquitous applications in art, architecture and manufacturing. Modern, top-down microfabrication methods have succeeded in reducing mask sizes to under 10 nm, enabling ever smaller microdevices as today’s fastest computer chips. Meanwhile, bottom-up masking using chemical bonds or physical interactions has remained largely unexplored, despite its advantages of low cost, solution-processability, scalability and high compatibility with complex, curved and three-dimensional (3D) surfaces. Here we report atomic stencilling to make patchy nanoparticles (NPs), using surface-adsorbed iodide submonolayers to create the mask and ligand-mediated grafted polymers onto unmasked regions as ‘paint’. We use this approach to synthesize more than 20 different types of NP coated with polymer patches in high yield. Polymer scaling theory and molecular dynamics (MD) simulation show that stencilling, along with the interplay of enthalpic and entropic effects of polymers, generates patchy particle morphologies not reported previously. These polymer-patched NPs self-assemble into extended crystals owing to highly uniform patches, including different non-closely packed superlattices. We propose that atomic stencilling opens new avenues in patterning NPs and other substrates at the nanometre length scale, leading to precise control of their chemistry, reactivity and interactions for a wide range of applications, such as targeted delivery, catalysis, microelectronics, integrated metamaterials and tissue engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Trapping light in air with membrane metasurfaces for vibrational strong coupling

Optical metasurfaces can manipulate electromagnetic waves in unprecedented ways at ultra-thin engineered interfaces. Specifically, in the mid-infrared (mid-IR) region, metasurfaces have enabled numerous biochemical sensing, spectroscopy, and vibrational strong coupling (VSC) applications via enhanced light-matter interactions in resonant cavities. However, mid-IR metasurfaces are usually fabricated on solid supporting substrates, which degrade resonance quality factors (Q) and hinder efficient sample access to the near-field electromagnetic hotspots. Besides, typical IR-transparent substrate materials with low refractive indices, such as CaF 2 , NaCl, KBr, and ZnSe, are usually either water-soluble, expensive, or not compatible with low-cost mass manufacturing processes. Here, we present novel free-standing Si-membrane mid-IR metasurfaces with strong light-trapping capabilities in accessible air voids. We employ the Brillouin zone folding technique to excite tunable, high-Q quasi-bound states in the continuum (qBIC) resonances with our highest measured Q-factor of 722. Leveraging the strong field localizations in accessible air cavities, we demonstrate VSC with multiple quantities of PMMA molecules and the qBIC modes at various detuning frequencies. Our new approach of fabricating mid-IR metasurfaces into semiconductor membranes enables scalable manufacturing of mid-IR photonic devices and provides exciting opportunities for quantum-coherent light-matter interactions, biochemical sensing, and polaritonic chemistry. The authors introduce a mid-IR metasurface fabricated by decorating a free-standing Si-membrane with air holes. The enhanced light-matter interactions in such air cavities enable vibrational strong coupling and advanced biochemical sensing.

infrared spectroscopy↗
DOE OSTI2019

Cardiac myosin activation with 2-deoxy-ATP via increased electrostatic interactions with actin

The naturally occurring nucleotide 2-deoxy-adenosine 5'-triphosphate (dATP) can be used by cardiac muscle as an alternative energy substrate for myosin chemomechanical activity. We and others have previously shown that dATP increases contractile force in normal hearts and models of depressed systolic function, but the structural basis of these effects has remained unresolved. In this work, we combine multiple techniques to provide structural and functional information at the angstrom-nanometer and millisecond time scales, demonstrating the ability to make both structural measurements and quantitative kinetic estimates of weak actin–myosin interactions that underpin sarcomere dynamics. Exploiting dATP as a molecular probe, we assess how small changes in myosin structure translate to electrostatic-based changes in sarcomere function to augment contractility in cardiac muscle. Through Brownian dynamics simulation and computational structural analysis, we found that deoxy-hydrolysis products [2-deoxy-adenosine 5′-diphosphate (dADP) and inorganic phosphate (Pi)] bound to prepowerstroke myosin induce an allosteric restructuring of the actin-binding surface on myosin to increase the rate of cross-bridge formation. We then show experimentally that this predicted effect translates into increased electrostatic interactions between actin and cardiac myosin in vitro. Finally, using small-angle X-ray diffraction analysis of sarcomere structure, we demonstrate that the proposed increased electrostatic affinity of myosin for actin causes a disruption of the resting conformation of myosin motors, resulting in their repositioning toward the thin filament before activation. The dATP-mediated structural alterations in myosin reported here may provide insight into an improved criterion for the design or selection of small molecules to be developed as therapeutic agents to treat systolic dysfunction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Nanodiamond Integration with Photonic Devices

In this study, the progress in integration of nanodiamond with photonic devices is analyzed in the light of quantum optical applications. Nanodiamonds host a variety of optically active defects, called color centers, which provide rich ground for photonic engineering. Theoretical introduction describing light and matter interaction between optical modes and a quantum emitter is presented, including the role of the Debye–Waller factor typical of color center emission. The synthesis of diamond nanoparticles is discussed in an overview of methods leading to experimentally realized hybrid platforms of nanodiamond with gallium phosphide, silicon dioxide, and silicon carbide. The trade-offs in the substrate index of refraction values are reviewed in the context of the achieved strength of light and matter interaction. Thereby, the recent results on the growth of color center-rich nanodiamond on prefabricated silicon carbide microdisk resonators are presented. Lastly, these hybrid devices achieve up to fivefold enhancement of the diamond color-center light emission and can be employed in integrated quantum photonics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Cobalt intercalation at the graphene/iridium(111) interface: Influence of rotational domains, wrinkles, and atomic steps

Using low-energy electron microscopy, we study Co intercalation under graphene grown on Ir(111). Depending on the rotational domain of graphene on which it is deposited, Co is found intercalated at different locations. While intercalated Co is observed preferentially at the substrate step edges below certain rotational domains, it is mostly found close to wrinkles below other domains. These results indicate that curved regions (near substrate atomic steps and wrinkles) of the graphene sheet facilitate Co intercalation and suggest that the strength of the graphene/Ir interaction determines which pathway is energetically more favorable.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Glycosylation status of nicastrin influences catalytic activity and substrate preference of γ-secretase

Highlights: • Glycosylation deficiency of nicastrin induces cleavage defect of γ-secretase. • Glycosylation of nicastrin is not required for γ-secretase complex assembly. • CHO Lec-1 preferentially reduced C99 processing rather than Notch cleavage. γ-Secretase complex, the assembly of nicastrin (NCT), Presenilin (PS), Presenilin Enhancer-2 (PEN-2) and Anterior pharynx defective 1 (Aph-1), catalyzes the cleavage of amyloid precursor protein to generate amyloid-β protein (Aβ), the main culprit of Alzheimer's disease. NCT becomes matured through complex glycosylation and play important role in γ-secretase activity by interacting with catalytic subunit PS. However, the role of NCT glycosylation on γ-secretase activity and substrate specificity is still unknown. The purpose of this study is to investigate the effect of NCT glycosylation on γ-secretase activity and substrate specificity in a group of glycosylation mutant lectin resistant CHO (Lec) cells. CHO Lec-1 cells lack glycosyltransferase-I, GnT-I, thus N-glycan on NCT are all oligomannose type, whereas CHO Lec-2 cells synthesize NCT containing sialic acid deficient oligosaccharides due to the impairment of cytidine 5′-monophosphate-sialic acid transporter. Here, we reported that mutant CHO Lec-1 and Lec-2 reduced γ-secretase activity in both cell-based and biochemical assays, and that CHO Lec-1 preferentially reduced Aβ generation. Endogenous level of γ-secretase complex, subcellular distribution of γ-secretase subunits and the level of functional γ-secretase complex remained unchanged in mutants. Interestingly, Coimmunoprecipitation study revealed that mutant γ-secretase could recognize substrate as well as parental γ-secretase. Our data suggests that thorough glycosylation of NCT is critical for enzymatic activity and substrate preference of γ-secretase.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

On the formation mechanism of solid-solution Cu-to-Cu joints in the Cu/Ni/Ga/Ni/Cu system

Highlights: • The mechanism of Cu/(Ni,Cu,Ga)/Cu solid-solution joint formation is elaborated. • Ga is the dominant diffusion species in the Cu/Ni/Ga/Ni/Cu bonding system. • Loose and columnar Ni{sub 3}Ga{sub 7} layer is formed by the (001)-textured Ni/Ga reactions. • Cu significantly accelerates the growth of Ni{sub 3}Ga{sub 7} layer by enhancing Ga diffusion. • Supersaturated Cu in Ni{sub 2}Ga{sub 3} phase promotes the formation of the final fcc phase. - Abstract: Copper (Cu)-to-Cu interconnection is crucial in electronic packaging for applications ranging from three-dimensional integrated circuits to die-attachment in wide band-gap devices. Solid-solution phases are innate with better ductility and electrical and thermal conductivity over intermetallic compounds, which are brittle, electrical resistant, and unstable; yet are commonly seen in electronic joints. The desired solid-solution Cu-to-Cu joints have recently been demonstrated using transient-liquid-phase bonding with gallium (Ga) as the filler material to bond Cu substrates with electroplated nickel (Ni) as under-bump-metallurgy. The Cu/Ni/Ga/Ni/Cu couples can fully transform into the Cu/face-centered cubic (fcc)-(Ni,Cu,Ga)/Cu solid-solution joints. However, why and how the solid-solution joints were formed remains unclear. Here we proposed the formation mechanism of the fcc-(Ni,Cu,Ga) solid-solution joints based on five sets of Cu-Ni-Ga couples, namely the Ni/Ga, Ni/Cu/Ga, Ni/Ni/Ga, (Cu,Ni)/Ga, and Cu/Ni/Ni{sub 3}Ga{sub 7}/Ni{sub 3}Ga{sub 7}/Ni/Cu reactions. The roles of each element in the Cu-Ga-Ni interactions as well as the reaction progressions are elaborated.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction

Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking in the quantum Landauer-type transport model, such as many-body full force-field interactions, anharmonicity effects and nonlinear responses for large temperature biases. However, the classical MD reaches its limit in the environments where the quantum effects are significant (e.g. with low-temperatures substrates, presence of extremely high frequency molecular modes). Here, we present an atomistic simulation methodology for molecular heat conduction that incorporates the quantum Bose–Einstein statistics into an “effective temperature” in the form of a modified Langevin equation. We show that the results from such a quasi-classical effective temperature MD method deviates drastically when the baths temperature approaches zero from classical MD simulations and the results converge to the classical ones when the bath approaches the high-temperature limit, which makes the method suitable for full temperature range. In addition, we show that our quasi-classical thermal transport method can be used to model the conducting substrate layout and molecular composition (e.g. anharmonicities, high-frequency modes). Anharmonic models are explicitly simulated via the Morse potential and compared to pure harmonic interactions to show the effects of anharmonicities under quantum colored bath setups. Finally, the chain length dependence of heat conduction is examined for one-dimensional polymer chains placed in between quantum augmented baths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Nanoparticle formation after nanosecond-laser irradiation of thin gold films

Evolution in nanoparticle formation was observed after nanosecond-laser irradiation of thin gold films on a silicon substrate and physical phenomena leading to the formation of nanoparticles were studied. Gold films of different thickness (3, 5, 10, 15, 20, and 25 nm) were evaporated on the silicon (110) substrate and irradiated with the pulsed nanosecond laser using different pulse energies and the number of pulses in a burst. Experimentally morphological changes appeared in the films only when the pulse energy was high enough to initiate the phase transition. The threshold energy density for phase transitions in the films was estimated from the thermal model of the laser beam and sample interaction. With the pulse energy just above the threshold, it was possible to observe evolution of nanoparticle formation from a plane metal film by changing the number of pulses applied, as duration of the pulse burst represented the time how long the liquid phase existed. The final size of nanoparticles was a function of the film thickness and was found to be independent of the pulse energy and the number of pulses.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Direct evidence of interaction-induced Dirac cones in a monolayer silicene/Ag(111) system

Silicene, analogous to graphene, is a one-atom-thick 2D crystal of silicon, which is expected to share many of the remarkable properties of graphene. The buckled honeycomb structure of silicene, along with enhanced spin-orbit coupling, endows silicene with considerable advantages over graphene in that the spin-split states in silicene are tunable with external fields. Although the low-energy Dirac cone states lie at the heart of all novel quantum phenomena in a pristine sheet of silicene, a hotly debated question is whether these key states can survive when silicene is grown or supported on a substrate. Here we report our direct observation of Dirac cones in monolayer silicene grown on a Ag(111) substrate. By performing angle-resolved photoemission measurements on silicene(3 × 3)/Ag(111), we reveal the presence of six pairs of Dirac cones located on the edges of the first Brillouin zone of Ag(111), which is in sharp contrast to the expected six Dirac cones centered at the K points of the primary silicene(1 × 1) Brillouin zone. Our analysis shows clearly that the unusual Dirac cone structure we have observed is not tied to pristine silicene alone but originates from the combined effects of silicene(3 × 3) and the Ag(111) substrate. Our study thus identifies the case of a unique type of Dirac cone generated through the interaction of two different constituents. The observation of Dirac cones in silicene/Ag(111) opens a unique materials platform for investigating unusual quantum phenomena and for applications based on 2D silicon systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The plant pathogen enzyme AldC is a long-chain aliphatic aldehyde dehydrogenase

Aldehyde dehydrogenases are versatile enzymes that serve a range of biochemical functions. Although traditionally considered metabolic housekeeping enzymes because of their ability to detoxify reactive aldehydes, like those generated from lipid peroxidation damage, the contributions of these enzymes to other biological processes are widespread. For example, the plant pathogen Pseudomonas syringae strain PtoDC3000 uses an indole-3-acetaldehyde dehydrogenase to synthesize the phytohormone indole-3-acetic acid to elude host responses. In this work we investigate the biochemical function of AldC from PtoDC3000. Analysis of the substrate profile of AldC suggests that this enzyme functions as a long-chain aliphatic aldehyde dehydrogenase. The 2.5 Å resolution X-ray crystal of the AldC C291A mutant in a dead-end complex with octanal and NAD + reveals an apolar binding site primed for aliphatic aldehyde substrate recognition. Functional characterization of site-directed mutants targeting the substrate- and NAD(H)-binding sites identifies key residues in the active site for ligand interactions, including those in the “aromatic box” that define the aldehyde-binding site. Overall, this study provides molecular insight for understanding the evolution of the prokaryotic aldehyde dehydrogenase superfamily and their diversity of function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗