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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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DOE OSTI2015

Medical and Transmission Vector Vocabulary Alignment with Schema.org

Available biomedical ontologies and knowledge bases currently lack formal and standards-based interconnections between disease, disease vector, and drug treatment vocabularies. The PNNL Medical Linked Dataset (PNNL-MLD) addresses this gap. This paper describes the PNNL-MLD, which provides a unified vocabulary and dataset of drug, disease, side effect, and vector transmission background information. Currently, the PNNL-MLD combines and curates data from the following research projects: DrugBank, DailyMed, Diseasome, DisGeNet, Wikipedia Infobox, Sider, and PharmGKB. The main outcomes of this effort are a dataset aligned to Schema.org, including a parsing framework, and extensible hooks ready for integration with selected medical ontologies. The PNNL-MLD enables researchers more quickly and easily to query distinct datasets. Future extensions to the PNNL-MLD will include Traditional Chinese Medicine, broader interlinks across genetic structures, a larger thesaurus of synonyms and hypernyms, explicit coding of diseases and drugs across research systems, and incorporating vector-borne transmission vocabularies.

research vocabulary, ontology, vocabulary alignmen↗
DOE OSTI2025

Freestanding BaTiO 3 ‐Au Vertically Aligned Nanocomposite toward Flexible Multi‐Sensing Platform

Abstract Flexible and wearable sensors show enormous potential for personalized healthcare devices by real‐time monitoring of an individual's health. Typically, a single functional material is selected for one sensor to sense a particular physical signal while multiple materials will be selected for multi‐mode sensing. Vertically aligned nanocomposites (VANs) have recently demonstrated various material combinations and novel coupled multifunctionalities that are hard to achieve in any single‐phase material alone, including multiphase multiferroics, magneto‐optic coupling, and strong magnetic and optical anisotropy. Integrating these novel VANs into wearable sensors shows enormous potential in multi‐mode sensing owing to their multifunctional nature. In this work, the transfer of VANs onto polydimethylsiloxane as a novel flexible chemical and pressure sensor is demonstrated. For this demonstration, the classical BaTiO 3 ‐Au VAN with combined plasmonic and piezoelectric properties is used to demonstrate a multi‐sensing mechanism. A thin water‐soluble buffer of Sr 3 Al 2 O 6 serves as a buffer layer for the epitaxial growth and transfer process. The electrical output based on the piezoelectric responses and identifying 4‐mercaptobenzoic acid by surface‐enhanced Raman spectroscopy reveal great potential for free‐standing VANs in a wearable multifunctional sensing platform.

Tsai, Benson Kunhung [School of Materials Engineer↗
DOE OSTI2017

Hole‐Transfer Dependence on Blend Morphology and Energy Level Alignment in Polymer: ITIC Photovoltaic Materials

Abstract Bulk‐heterojunction organic photovoltaic materials containing nonfullerene acceptors (NFAs) have seen remarkable advances in the past year, finally surpassing fullerenes in performance. Indeed, acceptors based on indacenodithiophene (IDT) have become synonymous with high power conversion efficiencies (PCEs). Nevertheless, NFAs have yet to achieve fill factors (FFs) comparable to those of the highest‐performing fullerene‐based materials. To address this seeming anomaly, this study examines a high efficiency IDT‐based acceptor, ITIC , paired with three donor polymers known to achieve high FFs with fullerenes, PTPD3T , PBTI3T , and PBTSA3T . Excellent PCEs up to 8.43% are achieved from PTPD3T:ITIC blends, reflecting good charge transport, optimal morphology, and efficient ITIC to PTPD3T hole‐transfer, as observed by femtosecond transient absorption spectroscopy. Hole‐transfer is observed from ITIC to PBTI3T and PBTSA3T , but less efficiently, reflecting measurably inferior morphology and nonoptimal energy level alignment, resulting in PCEs of 5.34% and 4.65%, respectively. This work demonstrates the importance of proper morphology and kinetics of ITIC → donor polymer hole‐transfer in boosting the performance of polymer: ITIC photovoltaic bulk heterojunction blends.

Eastham, Nicholas D.↗
DOE OSTI2018

Fast Deposition of Aligning Edge‐On Polymers for High‐Mobility Ambipolar Transistors

Abstract Fast deposition of aligning ambipolar polymers for high‐performance organic field‐effect transistors (OFETs) and inverter circuits are highly desired for both scientific studies and industry applications. Here, large‐area and ordered polymer films are prepared by a bar‐coating method at a rate of 120 mm s −1 in air. Atomic force microscopy and grazing‐incidence wide‐angle X‐ray scattering analysis indicate uniform edge‐on poly(fluoroisoindigo‐difluorobithiophene‐fluoroisoindigo‐bithiophene) (PFIBI‐BT) in 11.7 ± 1 nm film (≈5 layers). The elongated, uniformly oriented grains can reduce the adverse effects of the grain boundaries and facilitate charge transport in polymers. Furthermore, OFETs based on parallel film show high hole/electron mobilities up to 5.5/4.5 cm 2 V −1 s −1 , which are approximately nine times of the devices prepared by spin‐coating. The gain of the inverter is as high as 174, which is one of the highest values in polymer inventers currently. These results demonstrate that the excellent bipolar performance of few‐layer PFIBI‐BT can be ensured while achieving the compatibility of the experimental process with industrial preparation.

Jiang, Yingying↗
DOE OSTI2017

Energy Level Alignment and Cation Charge States at the LaFeO 3 /LaMnO 3 (001) Heterointerface

The electronic properties of LaFeO 3 /LaMnO 3 epitaxial heterojunctions are investigated to determine the valence and conduction band offsets and the nominal Mn and Fe valence states at the interface. Studying a systematic series of (LaFeO 3 ) n /(LaMnO 3 ) m bilayers ( m ≈ 50) epitaxially grown in the (001) orientation using molecular beam epitaxy, layer‐resolved electron energy loss spectroscopy reveals a lack of significant interfacial charge transfer, with a nominal 3+ valence state observed for both Mn and Fe across the interface. Through a combination of variable angle spectroscopic ellipsometry and hard X‐ray photoelectron spectroscopy, type I energy level alignments are obtained at the LaFeO 3 /LaMnO 3 interface with positive valence and conduction band offsets of (1.20 ± 0.07) eV and (0.5–0.7 ± 0.3) eV, respectively, with minimal band bending. Variable temperature resistivity measurements reveal that the bilayers remain insulating and that the presence of the heterojunction does not result in a conducting interface.

Smolin, Sergey Y.↗
DOE OSTI2023

Millimeter-Thick Liquid Crystalline Elastomer Actuators Prepared by-Surface-Enforced Alignment

Here, liquid crystalline elastomers (LCE) are thermally cyclable, compliant actuators with compelling mechanical properties. The large and programmable deformation of LCE has led to numerous functional examinations spanning optics, medical devices, and robotics. A well-established method to prepare complex LCE actuators is to utilize surface-enforced photoalignment. Herein, a facile and scalable approach is reported to circumvent the physical limits of surface-enforced alignment (e.g., samples that are 50 µm or less) to amplify the achievable force output in LCE. Applying an approach termed direct layering, the thermomechanical response of LCE elements prepared with +1 disclination patterns in a range of compositions and thicknesses is contrasted. The design and preparation of +1 disclination patterns and arrays is explored to assess the contribution of sample geometry and overlap to deformation and force output. The methodology detailed in this contribution allows for the preparation of elements ≈1 mm in thickness that are capable of actuating large objects. Furthermore, the fabrication of these elements uniquely enables the realization of mechanical instabilities to hasten the actuation rate in response to thermal change and to enable leaping.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rationally Engineered Vertically Aligned β ‐Ga 2− x W x O 3 Nanocomposites for Self‐Biased Solar‐Blind Ultraviolet Photodetectors with Ultrafast Response

Abstract With the astonishing advancement of present technology and increasing energy consumption, there is an ever‐increasing demand for energy‐efficient multifunctional sensors or transducers based on low‐cost, eco‐friendly material systems. In this context, self‐assembled vertically aligned β ‐Ga 2− x W x O 3 nanocomposite (GWO‐VAN) architecture‐assisted self‐biased solar‐blind UV photodetection on a silicon platform, which is the heart of traditional electronics is presented. Utilizing precisely controlled growth parameters, the formation of W‐enriched vertical β ‐Ga 2− x W x O 3 nanocolumns embedded into the W‐deficient β ‐Ga 2− x W x O 3 matrix is reached. Detailed structural and morphological analyses evidently confirm the presence of β ‐Ga 2− x W x O 3 nanocomposite with a high structural and chemical quality. Furthermore, absorption and photoluminescence spectroscopy explains photo‐absorption dynamics and the recombination through possible donor–acceptor energy states. The proposed GWO‐VAN framework facilitates evenly dispersed nanoregions with asymmetric donor energy state distribution and thus forms build‐in potential at the vertical β ‐Ga 2− x W x O 3 interfaces. As a result, the overall heterostructure evinces photovoltaic nature under the UV irradiation. A responsivity of ≈30 A/W is observed with an ultrafast response time (≈350 µs) under transient triggering conditions. Corresponding detectivity and external quantum efficiency are 7.9 × 10 12 Jones and 1.4 × 10 4 %, respectively. It is believed that, while this is the first report exploiting GWO‐VAN architecture to manifest self‐biased solar‐blind UV photodetection, the implication of the approach is enormous in designing electronics for extreme environment functionality and has immense potential to demonstrate drastic improvement in low‐cost UV photodetector technology.

Das, Debabrata↗
DOE OSTI2017

Extreme Carrier Depletion and Superlinear Photoconductivity in Ultrathin Parallel-Aligned ZnO Nanowire Array Photodetectors Fabricated by Infiltration Synthesis

Ultrathin semiconductor nanowires enable high-performance chemical sensors and photodetectors, but their synthesis and device integration by standard complementary metal-oxide-semiconductor (CMOS)-compatible processes remain persistent challenges. This work demonstrates fully CMOS-compatible synthesis and integration of parallel-aligned polycrystalline ZnO nanowire arrays into ultraviolet photodetectors via infiltration synthesis, material hybridization technique derived from atomic layer deposition. The nanowire photodetector features unique, high device performances originating from extreme charge carrier depletion, achieving photoconductive on–off ratios of >6 decades, blindness to visible light, and ultralow dark currents as low as 1 fA, the lowest reported for nanostructure-based photoconductive photodetectors. Surprisingly, the low dark current is invariant with increasing number of nanowires and the photodetector shows unusual superlinear photoconductivity, observed for the first time in nanowires, leading to increasing detector responsivity and other parameters for higher incident light powers. Temperature-dependent carrier concentration and mobility reveal the photoelectrochemical-thermionic emission process at grain boundaries, responsible for the observed unique photodetector performances and superlinear photoconductivity. Here, the results elucidate fundamental processes responsible for photogain in polycrystalline nanostructures, providing useful guidelines for developing nanostructure-based detectors and sensors. Lastly, the developed fully CMOS-compatible nanowire synthesis and device fabrication methods also have potentials for scalable integration of nanowire sensor devices and circuitries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Self‐Assembled Metal–Dielectric Hybrid Metamaterials in Vertically Aligned Nanocomposite Form with Tailorable Optical Properties and Coupled Multifunctionalities

Metal–dielectric hybrid metamaterials have attracted increasing research interest in recent years because of their novel optical properties and promising applications in the fields of electronic and photonic devices. Dielectric permittivity is a key parameter that strongly influences the optical properties of materials. By self‐assembling the metallic and dielectric components in a pillar‐in‐matrix structure, a strong anisotropic structure forms and results in opposite signs of permittivity components (i.e., ε || > 0 and ε ⊥ < 0, or vice versa) and exotic optical responses including hyperbolic dispersion in the visible to near‐infrared region. Herein, the main approaches of tuning the permittivity in self‐assembled metal–dielectric vertically aligned nanocomposite (VAN) thin films are reviewed, including tuning the metal pillar density and geometry, film strain state and background pressure during growth, and seeking other metal‐free and complex structure designs. Future research directions are also proposed, including unique approaches to improve their thermal stability, integrate on flexible substrates toward wearable device fabrication, and explore real‐time tunable metamaterials.

Zhang, Di↗
DOE OSTI2019

Competing Interface and Bulk Effect–Driven Magnetoelectric Coupling in Vertically Aligned Nanocomposites

Abstract Room‐temperature magnetoelectric (ME) coupling is developed in artificial multilayers and nanocomposites composed of magnetostrictive and electrostrictive materials. While the coupling mechanisms and strengths in multilayers are widely studied, they are largely unexplored in vertically aligned nanocomposites (VANs), even though theory has predicted that VANs exhibit much larger ME coupling coefficients than multilayer structures. Here, strong transverse and longitudinal ME coupling in epitaxial BaTiO 3 :CoFe 2 O 4 VANs measured by both optical second harmonic generation and piezoresponse force microscopy under magnetic fields is reported. Phase field simulations have shown that the ME coupling strength strongly depends on the vertical interfacial area which is ultimately controlled by pillar size. The ME coupling in VANs is determined by the competition between the vertical interface coupling effect and the bulk volume conservation effect. The revealed mechanisms shed light on the physical insights of vertical interface coupling in VANs in general, which can be applied to a variety of nanocomposites with different functionalities beyond the studied ME coupling effect.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Fabrication of vertically aligned ferroelectric polyvinylidene fluoride mesoscale rod arrays

Here, we have fabricated vertically aligned ferroelectric PVDF mesoscale rod arrays comprising and phases using a 200 nm diameter anodized aluminum oxide (AAO) as the porous template. We could synthesize the ferroelectric phase in mesoscale rod forms by combining the well-established recipe for crystallizing the phase using dimethyl sulfoxide (DMSO) at low temperature and template-guided infiltration processing for the rods using AAO. We also measured the dimensions of the PVDF rods by scanning electron microscopy and identified the polymorph phases by X-ray diffraction and Fourier transform infrared spectroscopy. The length of the rods varied from 3.82 m to 1.09 m and the diameter from 232 nm to 287 nm when the volume ratio between DMSO and acetone changed from 5 : 5 to 10 : 0. We obtained well-defined piezoresponse hysteresis loops for all rods with remnant piezoresponse ranging from 2.12 pm/V to 5.04 pm/V and coercive voltage ranging from 2.29 V to 2.71 V using piezoresponse force microscopy. These results serve as a processing platform for flexible electronic devices that need high capacitance and piezoelectric functionalities such as flexible memory devices or body energy harvesting devices for intelligent systems. (c) 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 130: 3842-3848, 2013

36 MATERIALS SCIENCE↗
DOE OSTI2015

Measuring Level Alignment at the Metal–Molecule Interface by In Situ Electrochemical 13C NMR

A new technique to measure energy-level alignment at a metal–molecule interface between the Fermi level of the metal and the frontier orbitals of the molecule is proposed and experimentally demonstrated. The method, which combines the electrochemistry of organo-ligand-stabilized Au nanoparticles with 13C NMR spectroscopy (i.e. in situ electrochemical NMR), enables measuring both occupied and unoccupied states.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Fabrication of Highly Ordered and Well-Aligned PbTiO 3 /TiN Core–Shell Nanotube Arrays

Highly ordered and well-aligned PbTiO 3 /TiN core–shell nanotubes are fabricated in this paper via an anodic aluminum oxide templating route followed by TiN and TiO 2 atomic layer deposition deposition and a subsequent PbO vapor reaction. Finally, PbTiO 3 /TiN nanotubes keep their original shape after the vapor phase reaction, and they display well-defined piezoresponse hysteresis curves with remnant piezoresponse of 38 pm V -1 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment

Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation then rotate to remove adjoining grain boundaries, the underlying atomistic pathways for this “Imperfect OA” process remain the subject of debate. In this paper, molecular dynamics and in situ TEM were used to probe the crystallographic evolution of up to 30 gold and copper nanoparticles during aggregation. It was found that Imperfect OA occurs because (1) grain boundaries become quantized when their size is comparable to the separation between constituent dislocations and (2) kinetic barriers associated with the glide of grain boundary dislocations are small. In support of these findings, TEM experiments show the formation of a single crystal aggregate after annealing 9 initially misoriented, agglomerated particles with evidence of dislocation slip and twin formation during particle/grain alignment. These observations motivate future work on assembled nanocrystals with tailored defects and call for a revision of Read-Shockley models for grain boundary energies in nanocrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Combinatorial Growth of Vertically Aligned Nanocomposite Thin Films for Accelerated Exploration in Composition Variation

Combinatorial growth is capable of creating a compositional gradient for thin film materials and thus has been adopted to explore composition variation mostly for metallic alloy thin films and some dopant concentrations for ceramic thin films. This study uses a combinatorial pulsed laser deposition method to successfully fabricate two‐phase oxide–oxide vertically aligned nanocomposite (VAN) thin films of La 0.7 Sr 0.3 MnO 3 (LSMO)‐NiO with variable composition across the film area. The LSMO‐NiO compositional gradient across the film alters the two‐phase morphology of the VAN through varying nanopillar size and density. Additionally, the magnetic anisotropy and magnetoresistance properties of the nanocomposite thin films increase with increasing NiO composition. This demonstration of a combinatorial method for VAN growth can increase the efficiency of nanocomposite thin film research by allowing all possible compositions of thin film materials to be explored in a single deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The Techniques of Surface Alignment of Liquid Crystals

Alignment of liquid crystal (LC) molecules is an important topic of physics of anisotropic fluids. Here, the boundary conditions and the surface properties of the material in contact with an LC dictate the preferred orientation of the molecules at the interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Muon g - 2 in the aligned two Higgs doublet model

In this paper, we study the Two-Higgs-Doublet Model with the aligned Yukawa sector (A2HDM) in light of the observed excess measured in the muon anomalous magnetic moment. We take into account the existing theoretical and experimental constraints with up-to-date values and demonstrate that a phenomenologically interesting region of parameter space exists. With a detailed parameter scan, we show a much larger region of viable parameter space in this model beyond the limiting case Type X 2HDM as obtained before. It features the existence of light scalar states with masses 3 GeV ≲ m H ≲ 50 GeV, or 10 GeV ≲ m A ≲ 130 GeV, with enhanced couplings to tau leptons. The charged Higgs boson is typically heavier, with 200 GeV ≲ m H + ≲ 630 GeV. The surviving parameter space is forced into the CP-conserving limit by EDM constraints. Some Standard Model observables may be significantly modified, including a possible new decay mode of the SMlike Higgs boson to four taus. Lastly, we comment on future measurements and direct searches for those effects at the LHC as tests of the model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Systematics of aligned axions

We describe a novel technique that renders theories of N axions tractable, and more generally can be used to efficiently analyze a large class of periodic potentials of arbitrary dimension. Such potentials are complex energy landscapes with a number of local minima that scales as $\sqrt{N!}$ ,and so for large N appear to be analytically and numerically intractable. Our method is based on uncovering a set of approximate symmetries that exist in addition to the N periods. These approximate symmetries, which are exponentially close to exact, allow us to locate the minima very efficiently and accurately and to analyze other characteristics of the potential. We apply our framework to evaluate the diameters of flat regions suitable for slow-roll inflation, which unifies, corrects and extends several forms of “axion alignment” previously observed in the literature. We find that in a broad class of random theories, the potential is smooth over diameters enhanced by N 3/2 compared to the typical scale of the potential. To this end, a Mathematica implementation of our framework is available online.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗