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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A Reasoning And Hypothesis-Generation Framework Based On Scalable Graph Analytics

Finding actionable insights from data has always been difficult. As the scale and forms of data increase tremendously, the task of finding value becomes even more challenging. Data scientists at Oak Ridge National Laboratory are leveraging unique leadership infrastructure (e.g. Urika-XA and Urika-GD appliances) to develop scalable algorithms for semantic, logical and statistical reasoning with unstructured Big Data. We present the deployment of such a framework called ORiGAMI (Oak Ridge Graph Analytics for Medical Innovations) on the National Library of Medicine s SEMANTIC Medline (archive of medical knowledge since 1994). Medline contains over 70 million knowledge nuggets published in 23.5 million papers in medical literature with thousands more added daily. ORiGAMI is available as an open-science medical hypothesis generation tool - both as a web-service and an application programming interface (API) at http://hypothesis.ornl.gov . Since becoming an online service, ORIGAMI has enabled clinical subject-matter experts to: (i) discover the relationship between beta-blocker treatment and diabetic retinopathy; (ii) hypothesize that xylene is an environmental cancer-causing carcinogen and (iii) aid doctors with diagnosis of challenging cases when rare diseases manifest with common symptoms. In 2015, ORiGAMI was featured in the Historical Clinical Pathological Conference in Baltimore as a demonstration of artificial intelligence to medicine, IEEE/ACM Supercomputing and recognized as a Centennial Showcase Exhibit at the Radiological Society of North America (RSNA) Conference in Chicago. The final paper will describe the workflow built for the Cray Urika-XA and Urika-GD appliances that is able to reason with the knowledge of every published medical paper every time a clinical researcher uses the tool.

graph analytics↗
DOE OSTI2025

Methods integrating innate and adaptive immune responses in human in vitro immunization assays

Rapid vaccine development and innovative immunotherapeutics are critical in the fight against emerging outbreaks and global pandemic threats, yet the high costs and prolonged timelines for developing new vaccines underscore the urgent need for robust, predictive pre-clinical testing platforms. The rapid down-selection of vaccine candidates and identification of optimal vaccine formulations can be performed using human in vitro immunization (IVI) assays that recapitulate the complex interactions of the innate and adaptive human immune response. In this review, we present a comprehensive evaluation of three key IVI platforms: the whole blood assay (WBA), monocyte-derived dendritic cell (MoDC) assay with dendritic cell-T cell interface assay (DTI), and the microphysiological human tissue construct assay (HTC). The WBA offers a cost-effective and straightforward approach, while the MoDC + DTI system represents the current gold standard for balancing experimental efficiency with immunological complexity. The HTC assay, by mimicking both spatial and temporal aspects of immune interactions, provides enhanced physiological relevance. We discuss the methodological advantages and limitations of each platform, explore their roles in rapid vaccine candidate screening, and propose strategies for integrating these assays with complementary in vivo models. These insights pave the way for refining IVI assays and accelerating the translational pipeline for next-generation vaccines and immunotherapies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Physical Principles of Self-Consistent Simulation of the Generation of Interface States and the Transport of Hot Charge Carriers in Field-Effect Transistors Based on Metal–Oxide–Semiconductor Structures

A detailed simulation of degradation (caused by hot charge carriers) based on self-consistent consideration of the transport of charge carriers and the generation of defects at the SiO{sub 2}/Si interface is carried out for the first time. The model is tested using degradation data obtained with decananometer n-type-channel field-effect transistors. It is shown that the mutual influence of the above aspects is significant and their independent simulation gives rise to considerable quantitative errors. In calculations of the energy distribution for charge carriers, the actual band structure of silicon and such mechanisms as impact ionization, scattering at an ionized impurity, and also electron–phonon and electron–electron interactions are taken into account. At the microscopic level, the generation of defects is considered as the superposition of single-particle and multiparticle mechanisms of breakage of the Si–H bond. A very important applied aspect of this study is the fact that our model makes it possible to reliably assess the operating lifetime of a transistor subjected to the effects of “hot” charge carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Tuning the conductivity threshold and carrier density of two-dimensional electron gas at oxide interfaces through interface engineering

The two-dimensional electron gas (2DEG) formed at the perovskite oxides heterostructures is of great interest because of its potential applications in oxides electronics and nanoscale multifunctional devices. A canonical example is the 2DEG at the interface between a polar oxide LaAlO{sub 3} (LAO) and non-polar SrTiO{sub 3} (STO). Here, the LAO polar oxide can be regarded as the modulating or doping layer and is expected to define the electronic properties of 2DEG at the LAO/STO interface. However, to practically implement the 2DEG in electronics and device design, desired properties such as tunable 2D carrier density are necessary. Here, we report the tuning of conductivity threshold, carrier density and electronic properties of 2DEG in LAO/STO heterostructures by insertion of a La{sub 0.5}Sr{sub 0.5}TiO{sub 3} (LSTO) layer of varying thicknesses, and thus modulating the amount of polarization of the oxide over layers. Our experimental result shows an enhancement of carrier density up to a value of about five times higher than that observed at the LAO/STO interface. A complete thickness dependent metal-insulator phase diagram is obtained by varying the thickness of LAO and LSTO providing an estimate for the critical thickness needed for the metallic phase. The observations are discussed in terms of electronic reconstruction induced by polar oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Determination of effective work function of Pr{sub 0.7}Ca{sub 0.3}MnO{sub 3} and Pt films on ZrO{sub x} using terraced-oxide method

We have determined the effective work function ({Phi}{sub m,eff}) of thin-film sputter-deposited Pr{sub 0.7}Ca{sub 0.3}MnO{sub 3} (PCMO) on atomic-layer-deposited ZrO{sub x}. Pt/PCMO/ZrO{sub x}/SiO{sub 2}/Si and Pt/ZrO{sub x}/SiO{sub 2}/Si metal-oxide-semiconductor (MOS) capacitors were fabricated. The {Phi}{sub m,eff} were extracted from capacitance-voltage curves of the MOS capacitors by using flat-band voltage versus effective-oxide-thickness plots. PCMO was crystallized using a high-temperature anneal step and crystallinity was confirmed by x-ray diffraction and transmission electron microscopy. {Phi}{sub m,eff} of polycrystalline PCMO and Pt on ZrO{sub x} was determined to be 5.43 eV and 5.40 eV, respectively. The significantly higher {Phi}{sub m,eff} of PCMO is attributed to the presence of oxygen-rich PCMO(002)/ZrO{sub x} interfaces as indicated by our density-functional-theory calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tough and circular glass fiber composites via a tailored dynamic boronic ester interface

Glass fiber reinforced polymer (GFRP) composites are valued for their strength and cost-effectiveness. However, traditional GFRPs often face challenges for end-of-life recycling due to their non-depolymerizable thermoset matrices, and long-term performance due to inadequate interfacial adhesion, which can lead to fiber–matrix delamination. Here, in this work, we have designed dynamic fiber–matrix interfaces to allow tough and closed-loop recyclable GFRPs by utilizing a vitrimer, derived from upcycled polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene (SEBS) with boronic ester (S-Bpin) and amine-based diol crosslinker. The boronic ester groups in S-Bpin form dynamic covalent bonds with the naturally present hydroxyl groups on the unsized GF surface, which eliminates the need for fiber sizing and enables facile closed-loop recyclability of both the fibers and the vitrimer matrix. The resulting strong fiber–matrix interface, depicted by the Raman mapping, leads to a 552% increase in-plane shear toughness (6.2 ± 0.3 MJ m -3 ) and 27% ultimate tensile strength (361 ± 89.2 MPa) compared to those of the conventional epoxy-based matrix (0.95 ± 0.05 MJ m -3 and 264 ± 59.7 MPa, respectively). The network rearrangement through dynamic boronic ester exchange enables fast thermoformability and repairability of micro-cracks at elevated temperatures. Additionally, both the matrix and composite demonstrate strong adhesion to various surfaces including steel and glasses exhibiting ≥6 MPa lap shear strength, which expands their suitability for diverse industrial applications. The readily created dynamic interface between boronic ester functionalized vitrimer and neat GFs presents a promising strategy for developing closed-loop recyclable, multifunctional structural materials, offering a sustainable alternative to non-recyclable thermoset GFRPs and contributes to a circular economy in composite materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

DUNE in 10 Minutes [Slides]

The DUNE Science Collaboration is currently made up of over 1000 collaborators from 175 institutions (60% non-US) in 32 countries (35% of developing countries) plus CERN. The aim of this research program is to discover some of the greatest mysteries of the universe; origin of matter, unification of forces, black holes formation, among others. This project has a cooperative structure of consortia, working groups, task forces, boards and committees who have been working academically and administratively on the different key areas such as physics research, development of the detectors and prototypes, coordination of interfaces, and data analysis. One of the main objectives of this experiment is to motivate young people into science; leaders and members of the experiment, are very encouraging with younger members. On the other hand, this experiment goes beyond the experimental and practical outcomes in developing countries such as Colombia. This experiment is providing us with opportunities for doing science in our country, promoting progress, engaging new generations of Colombians and placing science on the political agenda.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Controlling ZnSe/GaAs interface properties: The role of elemental exposure and photon irradiation during growth initiation

Incorporating dissimilar semiconductors into a single platform can offer additional degrees of freedom for optoelectronic device design. However, bonding of elements with mixed valence at heterovalent interfaces often leads to defect formation and poor material quality. In this work, using ZnSe/GaAs as a model system, we investigate the use of above-bandgap photon irradiation in combination with elemental surface treatments as a route to modify the interface properties. We find that this approach produces large changes in the behavior of the interfaces. Specifically, treating the GaAs surface with light and a short exposure to Se flux results in strong excitonic emission from both layers and an abrupt interface between them. We propose that these improvements arise from controlled desorption of As atoms from the GaAs surface and the subsequent Se enrichment of the interface. In conclusion, these results suggest that illumination with above-bandgap photons and proper choice of elemental exposure prior to heterovalent epitaxial layer growth may aid the synthesis of heterovalent semiconductor heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Crystal structure of syndesmos and its interaction with Syndecan-4 proteoglycan

Syndesmos, nucleoside diphosphate linked moiety X (nudix)-type motif 16-like 1 (Nudt16l1), is evolutionarily divergent from the Nudt16 family. Syndesmos, which is co-localized with syndecan-4 cytoplasmic domain (Syn4{sup cyto}) in focal contacts, interacts with various cell adhesion adaptor proteins to control cell signaling. We determined the X-ray crystal structure of syndesmos; it is composed of seven α-helices and seven β-strands. Although syndesmos has a molecular topology similar to that of nudix hydrolase proteins, the structure of the nudix motif differs from that of X29. The dimeric interface of syndesmos is composed of α-helix 4, 7 and β-strand 2, 7, which primarily form hydrophobic interactions. The binding interaction between syndesmos and syn4{sup cyto} was characterized as a low-affinity interaction (K{sub d} = 62 μM) by surface plasmon resonance (SPR) and nuclear magnetic resonance (NMR). The NMR resonances of Lys (177, 178, 179), Gly182, and Ser183 in the C1 region and Lys193 and Lys194 in the V region of syndecan-4 are perturbed upon syndesmos binding. Our results provide structural insight into the molecular function of syndesmos in the regulation of cell signaling via binding to syndecan-4. - Highlights: • Crystal structure of syndesmos has been determined as a dimer at 2.01 Å resolution. • The molecular topology of syndesmos resembles that of the Nudix hydrolase protein. • The structure of the Nudix motif of syndesmos is quite different from that of X29. • Syndesmos binds cytoplasmic domain of syndecan-4 proteoglycan with low affinity.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Synthesis of capped TiO{sub 2} nanocrystals of controlled shape and their use with MEH-PPV conjugated polymer to develop nanocomposite films for photovoltaic applications

This study presents the synthesis details of titanium dioxide (TiO{sub 2}) nanoparticles (NPs) of different shapes (nanospheres, nanorods and nanorhombics) using oleic acid (OA) and oleyl amine (OM) as capping agents. In order to develop nanocomposite thin films for photovoltaic cells, these TiO{sub 2} NPs were carefully dispersed in 2-methoxy-5-(2'-ethylhexyloxy)-p-phenylene vinylene (MEH-PPV) matrix. The properties of synthesized TiO{sub 2} NPs and MEH-PPV/TiO{sub 2} nanocomposites were characterized using transmission electron microscopy (TEM), thermogravimetric analysis (TGA), UV-Visible spectroscopy, and Photoluminescence technique. It was found that the shape of NPs and the amount of OA and OM surfactants capped on their surface have an effect on their energy bandgap and also on the dispersion quality of MEH-PPV/TiO{sub 2} nanocomposites. Even though there was no evidence of chemical bonding between MEH-PPV matrix and TiO2 dispersed NPs, MEH-PPV/TiO{sub 2} nanocomposites showed very promising results for light absorption properties and charge transfer at the interface of the conjugated MEH-PPV matrix and TiO{sub 2} dispersed NPs, which are two main characteristics for photovoltaic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Elemental distribution and oxygen deficiency of magnetron sputtered indium tin oxide films

The atomic structure and composition of noninterfacial ITO and ITO-Si interfaces were studied with transmission electron microscopy and x-ray photoelectron spectroscopy (XPS). The films were deposited by dc magnetron sputtering on monocrystalline p-type (100) Si wafers. Both as deposited and heat treated films consisted of crystalline ITO. The ITO/Si interface showed a more complicated composition. A thin layer of SiO{sub x} was found at the ITO/Si interface together with In and Sn nanoclusters, as well as highly oxygen deficient regions, as observed by XPS. High energy electron exposure of this area crystallized the In nanoclusters and at the same time increased the SiO{sub x} interface layer thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electrical properties of GaAs metal–oxide–semiconductor structure comprising Al{sub 2}O{sub 3} gate oxide and AlN passivation layer fabricated in situ using a metal–organic vapor deposition/atomic layer deposition hybrid system

This paper presents a compressive study on the fabrication and optimization of GaAs metal–oxide–semiconductor (MOS) structures comprising a Al{sub 2}O{sub 3} gate oxide, deposited via atomic layer deposition (ALD), with an AlN interfacial passivation layer prepared in situ via metal–organic chemical vapor deposition (MOCVD). The established protocol afforded self-limiting growth of Al{sub 2}O{sub 3} in the atmospheric MOCVD reactor. Consequently, this enabled successive growth of MOCVD-formed AlN and ALD-formed Al{sub 2}O{sub 3} layers on the GaAs substrate. The effects of AlN thickness, post-deposition anneal (PDA) conditions, and crystal orientation of the GaAs substrate on the electrical properties of the resulting MOS capacitors were investigated. Thin AlN passivation layers afforded incorporation of optimum amounts of nitrogen, leading to good capacitance–voltage (C–V) characteristics with reduced frequency dispersion. In contrast, excessively thick AlN passivation layers degraded the interface, thereby increasing the interfacial density of states (D{sub it}) near the midgap and reducing the conduction band offset. To further improve the interface with the thin AlN passivation layers, the PDA conditions were optimized. Using wet nitrogen at 600 °C was effective to reduce D{sub it} to below 2 × 10{sup 12} cm{sup −2} eV{sup −1}. Using a (111)A substrate was also effective in reducing the frequency dispersion of accumulation capacitance, thus suggesting the suppression of traps in GaAs located near the dielectric/GaAs interface. The current findings suggest that using an atmosphere ALD process with in situ AlN passivation using the current MOCVD system could be an efficient solution to improving GaAs MOS interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Substrate effect on the electronic structures of CuPc/graphene interfaces

The interfacial electronic structures of copper phthalocyanine (CuPc) deposited on a single-layer graphene (SLG) film prepared on Cu and SiO{sub 2} substrates (SLG/Cu and SLG/SiO{sub 2}) were investigated using ultraviolet photoelectron spectroscopy. The ionization energy of CuPc on SLG/Cu and SLG/SiO{sub 2} substrate is, respectively, 5.62 eV and 4.97 eV. The energy level alignments at the two interfaces were estimated. The results revealed that the height of the electron (hole) injection barriers are 1.20 (1.10) and 1.38 (0.92) eV at CuPc/SLG/Cu and CuPc/SLG/SiO{sub 2} interfaces, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ferromagnetic liquid droplets with adjustable magnetic properties

Significance Structured functional liquids combine mechanical versatility of fluids with solid-state properties, such as ferromagnetism, and offer a route to synthesize and control magnetic liquids for adaptive liquid robotics. Studies on these intriguing materials are only in their nascent state, and a profound understanding of the physical state is still lacking. We use hydrodynamics experiments to probe how the magnetization of ferromagnetic liquid droplets, governed by the assembly and jamming of magnetic nanoparticles at liquid–liquid interfaces, and their response to external stimuli can be tuned by chemical, structural, and magnetic means. Our results highlight the leading role of structural short-range order on magnetic properties, which provide a path toward nano-patterning structured liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Controlling structure and interfacial interaction of monolayer TaSe2 on bilayer graphene

Abstract Tunability of interfacial effects between two-dimensional (2D) crystals is crucial not only for understanding the intrinsic properties of each system, but also for designing electronic devices based on ultra-thin heterostructures. A prerequisite of such heterostructure engineering is the availability of 2D crystals with different degrees of interfacial interactions. In this work, we report a controlled epitaxial growth of monolayer TaSe 2 with different structural phases, 1 H and 1 T , on a bilayer graphene (BLG) substrate using molecular beam epitaxy, and its impact on the electronic properties of the heterostructures using angle-resolved photoemission spectroscopy. 1 H -TaSe 2 exhibits significant charge transfer and band hybridization at the interface, whereas 1 T -TaSe 2 shows weak interactions with the substrate. The distinct interfacial interactions are attributed to the dual effects from the differences of the work functions as well as the relative interlayer distance between TaSe 2 films and BLG substrate. The method demonstrated here provides a viable route towards interface engineering in a variety of transition-metal dichalcogenides that can be applied to future nano-devices with designed electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Sub-nA spatially resolved conductivity profiling of surface and interface defects in ceria films

Spatial variability of conductivity in ceria is explored using scanning probe microscopy with galvanostatic control. Ionically blocking electrodes are used to probe the conductivity under opposite polarities to reveal possible differences in the defect structure across a thin film of CeO2. Data suggest the existence of a large spatial inhomogeneity that could give rise to constant phase elements during standard electrochemical characterization, potentially affecting the overall conductivity of films on the macroscale. The approach discussed here can also be utilized for other mixed ionic electronic conductor systems including memristors and electroresistors, as well as physical systems such as ferroelectric tunneling barriers

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interfacial bonding mechanism and mechanical properties of micro friction stir blind riveting for multiple Cu/Al ultra-thin layers

Highlights: • Micro Friction Stir Blind Riveting is developed for joining multilayer ultra-thin dissimilar materials. • Interfacial bonding mechanism for different interfaces is identified. • Proposed technique offers better mechanical performance than conventional micro riveting process. • The relationship between each interfacial bonding mechanism and improved mechanical property is elucidated. - Abstract: In this research, bonding mechanisms and mechanical properties were investigated for a newly developed multilayer dissimilar material joining technique, micro friction stir blind riveting (viz. μFSBR), where the multilayer micro joint was made consisting of one Cu layer and three Al layers (each layer having 0.203 mm thickness) connected through Al rivet. Different microscopy techniques were employed (i.e. scanning electron microscopy and transmission electron microscopy) to unearth the bonding mechanisms of the three interfaces (i.e. Al rivet and Cu sheet interface, Cu sheet and Al sheet interface, and Al rivet and Al sheet interface) which revealed intricate yet distinct bonding phenomenon for each interface. A nano-scale diffusion layer in addition to two-way material flow consequential heterogeneous lamellar structures and mechanical interlocking was formed at the Al rivet and Cu sheet interface; Cu particles diffused into a non-uniform thickness thin oxide layer at the Cu sheet and Al sheet interface; and Al sheet experienced grain refinement near the interface close to Al rivet with a nano-scale gap. These observations revealed that both mechanical and metallurgical bonding occurred simultaneously in μFSBR. The formation of different bonding mechanisms resulted in superior bonding strength and absorbed energy compared to conventional micro blind riveting joints, which was further confirmed through layer by layer tensile tests.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thickness and microstructure effects in the optical and electrical properties of silver thin films

The optical and electrical response of metal thin films approaching thicknesses in the range of the electron mean free path is highly affected by electronic scattering with the interfaces and defects. Here, we present a theoretical and experimental study on how thickness and microstructure affect the properties of Ag thin films. We are able to successfully model the electrical resistivity and IR optical response using a thickness dependent electronic scattering time. Remarkably, the product of electronic scattering time and resistivity remains constant regardless of the thickness (τx ρ = C), with a value of 59 ± 2 μΩ cm ⋅ fs for Ag films in the investigated range from 3 to 74 nm. Our findings enable us to develop a theoretically framework that allows calculating the optical response of metal thin films in the IR by using their measured thickness and resistivity. An excellent agreement is found between experimental measurements and predicted values. This study also shows the theoretical lower limit for emissivity in Ag thin films according to their microstructure and thickness. Application of the model presented here will allow rapid characterization of the IR optical response of metal thin films, with important application in a broad spectrum of fundamental and industrial applications, including optical coatings, low-emissivity windows and semiconductor industry.

36 MATERIALS SCIENCE↗