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At least 1,045 records · Page 58

The spin-dependent transport of Co-encapsulated Si nanotubes contacted with Cu electrodes

Unlike carbon nanotubes, silicon ones are hard to form. However, they could be stabilized by metal-encapsulation. Using first-principles calculations, we investigate the spin-dependent electronic transport of Co-encapsulated Si nanotubes, which are contacted with Cu electrodes. For the finite tubes, as the tube-length increases, the transmission changes from spin-unpolarized to spin-polarized. Further analysis shows that, not only the screening of electrodes on Co's magnetism but also the spin-asymmetric Co-Co interactions are the physical mechanisms. As Cu and Si are the fundamental elements in semiconductor industry, our results may throw light on the development of silicon-based spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Temporally and spatially resolved plasma spectroscopy in pulsed laser deposition of ultra-thin boron nitride films

Physical vapor deposition (PVD) has recently been investigated as a viable, alternative growth technique for two-dimensional materials with multiple benefits over other vapor deposition synthesis methods. The high kinetic energies and chemical reactivities of the condensing species formed from PVD processes can facilitate growth over large areas and at reduced substrate temperatures. In this study, chemistry, kinetic energies, time of flight data, and spatial distributions within a PVD plasma plume ablated from a boron nitride (BN) target by a KrF laser at different pressures of nitrogen gas were investigated. Time resolved spectroscopy and wavelength specific imaging were used to identify and track atomic neutral and ionized species including B{sup +}, B*, N{sup +}, N*, and molecular species including N{sub 2}*, N{sub 2}{sup +}, and BN. Formation and decay of these species formed both from ablation of the target and from interactions with the background gas were investigated and provided insights into fundamental growth mechanisms of continuous, amorphous boron nitride thin films. The correlation of the plasma diagnostic results with film chemical composition and thickness uniformity studies helped to identify that a predominant mechanism for BN film formation is condensation surface recombination of boron ions and neutral atomic nitrogen species. These species arrive nearly simultaneously to the substrate location, and BN formation occurs microseconds before arrival of majority of N{sup +} ions generated by plume collisions with background molecular nitrogen. The energetic nature and extended dwelling time of incident N{sup +} ions at the substrate location was found to negatively impact resulting BN film stoichiometry and thickness. Growth of stoichiometric films was optimized at enriched concentrations of ionized boron and neutral atomic nitrogen in plasma near the condensation surface, providing few nanometer thick films with 1:1 BN stoichiometry and good thicknesses uniformity over macroscopic areas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Soft matter roadmap

Soft materials are usually defined as materials made of mesoscopic entities, often self-organised, sensitive to thermal fluctuations and to weak perturbations. Archetypal examples are colloids, polymers, amphiphiles, liquid crystals, foams. The importance of soft materials in everyday commodity products, as well as in technological applications, is enormous, and controlling or improving their properties is the focus of many efforts. From a fundamental perspective, the possibility of manipulating soft material properties, by tuning interactions between constituents and by applying external perturbations, gives rise to an almost unlimited variety in physical properties. Together with the relative ease to observe and characterise them, this renders soft matter systems powerful model systems to investigate statistical physics phenomena, many of them relevant as well to hard condensed matter systems. Understanding the emerging properties from mesoscale constituents still poses enormous challenges, which have stimulated a wealth of new experimental approaches, including the synthesis of new systems with, e.g. tailored self-assembling properties, or novel experimental techniques in imaging, scattering or rheology. Theoretical and numerical methods, and coarse-grained models, have become central to predict physical properties of soft materials, while computational approaches that also use machine learning tools are playing a progressively major role in many investigations. This Roadmap intends to give a broad overview of recent and possible future activities in the field of soft materials, with experts covering various developments and challenges in material synthesis and characterisation, instrumental, simulation and theoretical methods as well as general concepts.

36 MATERIALS SCIENCE↗

All-electron, density-functional-based method for angle-resolved tunneling ionization in the adiabatic regime

Here we develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [O. I. Tolstikhin, L. B. Madsen, and T. Morishita, Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the density-functional-theory (DFT) framework. In particular, we present modifications of the integral formula in the IR ME-WFAT to incorporate the potential terms unique to DFT. By solving an adiabatic rate equation for the angle-resolved ionization yield in our DFT-based ME-WFAT method, we show that the results are in excellent agreement with those of real-time time-dependent density-functional-theory (TDDFT) simulations for NO, OCS, C⁢H 3 ⁢Br, and C⁢H 3 ⁢Cl interacting with one- and two-color laser fields with a fundamental wavelength of 800 nm. This agreement is significant because the WFAT calculations take only a small fraction of the time of full TDDFT calculations. These results suggest that in the wavelength region commonly used in strong-field experiments (800 nm and longer), our DFT-based WFAT treatment can be used to rapidly screen for the ionization properties of a large number of molecules as a function of alignment or orientation between the molecule and the strong field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Electrical Control and Transport of Tightly Bound Interlayer Excitons in a MoSe 2 /hBN/MoSe 2 Heterostructure

Controlling interlayer excitons in Van der Waals heterostructures holds promise for exploring Bose-Einstein condensates and developing novel optoelectronic applications, such as excitonic integrated circuits. Despite intensive studies, several key fundamental properties of interlayer excitons, such as their binding energies and interactions with charges, remain not well understood. Here we report the formation of momentum-direct interlayer excitons in a high-quality MoSe 2 /hBN/MoSe 2 heterostructure under an electric field, characterized by bright photoluminescence (PL) emission with high quantum yield and a narrow linewidth of less than 4 meV. These interlayer excitons show electrically tunable emission energy spanning ~1⁢8⁢0 meV through the Stark effect, and exhibit a sizable binding energy of ~8⁢1 meV in the intrinsic regime, along with trion binding energies of a few millielectronvolts. Remarkably, we demonstrate the long-range transport of interlayer excitons with a characteristic diffusion length exceeding 1⁢0 μ⁢m, which can be attributed, in part, to their dipolar repulsive interactions. Further, spatially and polarization-resolved spectroscopic studies reveal rich exciton physics in the system, such as valley polarization, local trapping, and the possible existence of dark interlayer excitons. Furthermore, the formation and transport of tightly bound interlayer excitons with narrow linewidth, coupled with the ability to electrically manipulate their properties, open exciting new avenues for exploring quantum many-body physics, including excitonic condensate and superfluidity, and for developing novel optoelectronic devices, such as exciton and photon routers.

2-dimensional systems↗

Parallel Algorithms for Efficient Computation of High-Order Line Graphs of Hypergraphs

This paper considers structures of systems beyond dyadic (pairwise) interactions and investigates mathematical modeling of multi-way interactions and connections as hypergraphs, where captured relationships among system entities are set-valued. To date, in most situations, entities in a hypergraph are considered connected as long as there is at least one common ``neighbor''. However, minimal commonality sometimes discards the ``strength'' of connections and interactions among groups. To this end, considering the ``width'' of a connection, referred to as the \emph{$s$-overlap} of neighbors, provides more meaningful insights into how closely the communities or entities interact with each other. In addition, $s$-overlap computation is the fundamental kernel to construct the line graph of a hypergraph, a low-order approximation of the hypergraph which can carry significant information about the original hypergraph. Subsequent stages of a data analytics pipeline then can apply highly-tuned graph algorithms on the line graph to reveal important features. Given a hypergraph, computing the $s$-overlaps by exhaustively considering all pairwise entities can be computationally prohibitive. To tackle this challenge, we develop efficient algorithms to compute $s$-overlaps and the corresponding line graph of a hypergraph. We propose several heuristics to avoid execution of redundant work and improve performance of the $s$-overlap computation. Our parallel algorithm, combined with these heuristics, is orders of magnitude (more than $10\times$) faster than the naive algorithm in all cases and the SpGEMM algorithm with filtration in most cases (especially with large $s$ value).

hypergraph algorithms, graph algorithms, parallel ↗

Pendellösung interferometry probes the neutron charge radius, lattice dynamics, and fifth forces

Setting bounds on a fifth force Some extensions to the Standard Model of particle physics posit the existence of a fifth force to complement the existing four fundamental forces. To set bounds on the strength of such an interaction, experiments on vastly different length scales have been performed. Heacock et al . used an unusual method called Pendellösung interferometry to measure the neutron structure factors of silicon. The momentum dependence of the structure factors enabled the researchers to put more stringent bounds on the strength of a type of fifth force called the Yukawa force, as well as measure the charge radius of the neutron. —JS

Science & Technology - Other Topics↗

A mechanistic study of CO 2 reduction at the interface of a gallium phosphide (GaP) surface using core-level spectroscopy

Carbon dioxide (CO 2 ) emission into the atmosphere has increased tremendously through burning of fossil fuels, forestry, etc.. The increased concentration has made CO 2 reductions very attractive though the reaction is considered uphill. Utilizing the sun as a potential energy source, CO 2 has the possibility to undergo six electron and four proton transfers to produce methanol, a useable resource. This reaction has been shown to occur selectively in an aqueous pyridinium solution with a gallium phosphide (GaP) electrode. Though this reaction has a high faradaic efficiency, it was unclear as to what role the GaP surface played during the reaction. In this work, we aim to address the fundamental role of GaP during the catalytic conversion, by investigating the interaction between a clean GaP surface with the reactants, products, and intermediates of this reaction using X-ray photoelectron spectroscopy. We have determined a procedure to prepare atomically clean GaP and our initial CO 2 adsorption studies have shown that there is evidence of chemisorption and reaction to form carbonate on the clean surface at LN2 temperatures (80K), in contrast to previous theoretical calculations. These findings will enable future studies on CO 2 catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Mechanistic Study of CO 2 Reduction at the Interface of a Gallium Phosphide (GaP) Surface using Core-level Spectroscopy - Oral Presentation [Slides]

Carbon dioxide (CO 2 ) emission into the atmosphere has increased tremendously through burning of fossil fuels, forestry, etc.. The increased concentration has made CO 2 reductions very attractive though the reaction is considered uphill. Utilizing the sun as a potential energy source, CO 2 has the possibility to undergo six electron and four proton transfers to produce methanol, a useable resource. This reaction has been shown to occur selectively in an aqueous pyridinium solution with a gallium phosphide (GaP) electrode. Though this reaction has a high faradaic efficiency, it was unclear as to what role the GaP surface played during the reaction. In this work, we aim to address the fundamental role of GaP during the catalytic conversion, by investigating the interaction between a clean GaP surface with the reactants, products, and intermediates of this reaction using X-ray photoelectron spectroscopy. We have determined a procedure to prepare atomically clean GaP and our initial CO 2 adsorption studies have shown that there is evidence of chemisorption and reaction to form carbonate on the clean surface at LN2 temperatures (80K), in contrast to previous theoretical calculations. These findings will enable future studies on CO 2 catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Diagrammatic Monte Carlo Approach to Real‐frequency Response Functions and the Spin‐Fermion Model of Hot Spots (Final Report)

This three‐year research project was focused on two outstanding condensed matter problems (i) Real‐frequency response functions in Coulomb systems at finite temperature, and Fermi surface (FS) reconstruction in the Spin-Fermion (SF) model. The uniform electron gas (jellium) model, describing electrons interacting via long‐range Coulomb forces on positive neutralizing background, is fundamentally important both for understanding the physics of correlated electrons and for formulation of the time‐dependent density functional theory (TDDFT). The spin-fermion model has found a wide range of applications in the physics of cuprates and iron‐based superconductors to explain the “strange metal" behavior and to suggest a possible pairing mechanism for high‐temperature superconductivity. The project’s goals were development and application of the Diagrammatic Monte Carlo (DiagMC) techniques for solving the above problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Three-Channel Sunphotometer Cloud Mode Value-Added Product Report

A primary source of uncertainty in Earth system model (ESM) predictions is the representation of cloud processes and associated cloud feedback. Several fundamental cloud properties critical to the understanding of aerosol-cloud interactions are poorly constrained by observations, with key deficiencies in our observations of cloud and precipitation droplet sizes and cloud optical depth. Observations of these cloud properties are often challenging to estimate from remote-sensing platforms and costly to obtain from in situ aircraft. Nevertheless, observations of boundary-layer clouds, and improved knowledge of stratocumulus cloud (Sc) processes, are especially important to ESM advancement. This is because these clouds have extensive coverage and exert controls on boundary-layer dynamics and the global radiative energy balance.

54 ENVIRONMENTAL SCIENCES↗

Exotic Phases of a Higgs-Yukawa Model with Reduced Staggered Fermions

We investigate the phase structure of a four dimensional SO(4) invariant lattice Higgs-Yukawa model comprising four reduced staggered fermions interacting with a real scalar field. The fermions belong to the fundamental representation of the symmetry group while the three scalar field components transform in the self-dual representation of SO(4). We explore the phase diagram and find evidence of a continuous transition between a phase where the fermions are massless to one where the fermions acquire mass. This transition is not associated with symmetry breaking and there is no obvious local order parameter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

CyanoCyc cyanobacterial web portal

CyanoCyc is a web portal that integrates an exceptionally rich database collection of information about cyanobacterial genomes with an extensive suite of bioinformatics tools. It was developed to address the needs of the cyanobacterial research and biotechnology communities. The 277 annotated cyanobacterial genomes currently in CyanoCyc are supplemented with computational inferences including predicted metabolic pathways, operons, protein complexes, and orthologs; and with data imported from external databases, such as protein features and Gene Ontology (GO) terms imported from UniProt. Five of the genome databases have undergone manual curation with input from more than a dozen cyanobacteria experts to correct errors and integrate information from more than 1,765 published articles. CyanoCyc has bioinformatics tools that encompass genome, metabolic pathway and regulatory informatics; omics data analysis; and comparative analyses, including visualizations of multiple genomes aligned at orthologous genes, and comparisons of metabolic networks for multiple organisms. CyanoCyc is a high-quality, reliable knowledgebase that accelerates scientists’ work by enabling users to quickly find accurate information using its powerful set of search tools, to understand gene function through expert mini-reviews with citations, to acquire information quickly using its interactive visualization tools, and to inform better decision-making for fundamental and applied research.

59 BASIC BIOLOGICAL SCIENCES↗

Thermal Polymorphism in CsCB11H12

Thermal polymorphism in the alkali-metal salts incorporating the icosohedral monocarba-hydridoborate anion, CB11H12−, results in intriguing dynamical properties leading to superionic conductivity for the lightest alkali-metal analogues, LiCB11H12 and NaCB11H12. As such, these two have been the focus of most recent CB11H12− related studies, with less attention paid to the heavier alkali-metal salts, such as CsCB11H12. Nonetheless, it is of fundamental importance to compare the nature of the structural arrangements and interactions across the entire alkali-metal series. Thermal polymorphism in CsCB11H12 was investigated using a combination of techniques: X-ray powder diffraction; differential scanning calorimetry; Raman, infrared, and neutron spectroscopies; and ab initio calculations. The unexpected temperature-dependent structural behavior of anhydrous CsCB11H12 can be potentially justified assuming the existence of two polymorphs with similar free energies at room temperature: (i) a previously reported, ordered R3 polymorph stabilized upon drying and transforming first to R3c symmetry near 313 K and then to a similarly packed but disordered I43d polymorph near 353 K and (ii) a disordered Fm3 polymorph that initially appears from the disordered I43d polymorph near 513 K along with another disordered high-temperature P63mc polymorph. Quasielastic neutron scattering results indicate that the CB11H12− anions in the disordered phase at 560 K are undergoing isotropic rotational diffusion, with a jump correlation frequency [1.19(9) × 1011 s−1] in line with those for the lighter-metal analogues.

36 MATERIALS SCIENCE↗

Anomalous Dispersion in Reflection and Emission of Dye Molecules Strongly Coupled to Surface Plasmon Polaritons

We have studied dispersion of surface plasmon polaritons (SPPs) in the Kretschmann geometry (prism/Ag/dye-doped polymer) in weak, intermediate, and ultra-strong exciton–plasmon coupling regimes. The dispersion curves obtained in the reflection experiment were in good agreement with the simple model predictions at small concentrations of dye (Rhodamine 590, Rh590) in the polymer (Poly(methyl methacrylate), PMMA). At the same time, highly unusual multi-segment “staircase-like” dispersion curves were observed at extra-large dye concentrations, also in agreement with the simple theoretical model predicting large, small, and negative group velocities featured by different polariton branches. In a separate experiment, we measured angular dependent emission of Rh590 dye and obtained the dispersion curves consisting of two branches, one nearly resembling the SPP dispersion found in reflection and the second one almost horizontal. The results of our study pave the road to unparalleled fundamental science and future applications of weak and strong light—matter interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Secure control systems with application to cyber-physical systems

Control systems are computer-based systems with networked units consisting of sensors, actuators, control processing units, and communication devices. The role of control system is to interact, monitor, and control physical processes. Reactive power control is a fundamental issue in ensuring the security of the power network. It is claimed that Synchronous Condensers (SC) have been used at both distribution and transmission voltage levels to improve stability and to maintain voltages within desired limits under changing load conditions and contingency situations. Performance of PI controller corresponding to various tripping faults are analyzed for SC systems. Most of the eort in protecting these systems has been in protection against random failures or reliability. However, besides failures these systems are subject to various signal attacks for which new analysis are discussed here. When a breach does occur, it is necessary to react in a time commensurate with the physical dynamics of the system as it responds to the attack. Failure to act swiftly enough may result in undesirable, and possibly irreversible, physical eects. Therefore, it is meaningful to evaluate the security of a cyber-physical system, especially to protect it from cyber-attack. Illustrative numerical examples are provided together with an application to the SC systems.

Dong, Jin↗

Impact of Wireless Power Transfer in Transportation: Future Transportation Enabler, or Near Term Distraction

While the total liquid fuels consumed in the U.S. for transportation of goods and people is expected to hold steady, or decline slightly over the next few decades, the world wide consumption is projected to increase of over 30% according to the Annual Energy Outlook 2014 [1]. The balance of energy consumption for transportation between petroleum fuels and electric energy, and the related greenhouse gas (GHG) emissions produced consuming either, is of particular interest to government administrations, vehicle OEMs, and energy suppliers. The market adoption of plug-in electric vehicles (PEVs) appears to be inhibited by many factors relating to the energy storage system (ESS) and charging infrastructure. Wireless power transfer (WPT) technologies have been identified as a key enabling technology to increase the acceptance of EVs. Oak Ridge National Laboratory (ORNL) has been involved in many research areas related to understanding the impacts, opportunities, challenges and costs related to various deployments of WPT technology for transportation use. Though the initial outlook for WPT deployment looks promising, many other emerging technologies have met unfavorable market launches due to unforeseen technology limitations, sometimes due to the complex system in which the new technology was placed. This paper will summarize research and development (R&D) performed at ORNL in the area of Wireless Power Transfer (WPT). ORNL s advanced transportation technology R&D activities provide a unique set of experienced researchers to assist in the creation of a transportation system level view. These activities range from fundamental technology development at the component level to subsystem controls and interactions to applicable system level analysis of impending market and industry responses and beyond.

dynamic wireless charging↗

Impacts of Atmospheric Microbiomes Field Campaign Report

Aerosols of microbial origin (e.g., bacteria, fungi, etc.; also known as “atmospheric microbiome”) are ubiquitous in the atmosphere where they can remain suspended for several days to weeks and be transported over long ranges across continents. There is growing recognition that a significant fraction of total particulates suspended in the atmosphere may host microorganisms. Studies indicate that atmospheric microbial transport can play a significant role in processes associated with climate change and atmospheric chemistry. Furthermore, microbe-bearing particles are continually exchanged between ecosystems through global atmospheric transport pathways with the potential to influence the dispersion, composition, and dynamics of microbial communities across diverse ecosystems, including land managed, modified, and used by humans. The impacts of these atmospheric microbiomes on climate are poorly understood. The goal of this work is to establish fundamental new capabilities that enable prediction of atmospheric microbiome dynamics and interactions from source to final deposition. To achieve these objectives, surface soils (0-5 cm depth) were taken from within a 2.5-m radial area near the likely origin of the airborne particulates. In addition, we collected bulk and size-resolved airborne samples from a sampling line located ~4 m above the central U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) site from 25/10 to 31/10 in 2016. The SGP site is located in north-central Oklahoma and experiences a broad range of air mass, cloud, and atmospheric state disturbances. The site is surrounded by various agricultural crops and pasture fields. In total, 20 samples were collected over one week in October 2016, and each sample collection period was again approximately 12 hours. At both locations, the samples were collected on PTFE laminated membrane 0.45-μm filters (Sterlitech Corp.) mounted inside a 90-mm single-stage filter assembly (Savillex Inc.). The air was sampled from the sampling inlet located ~4 m height from the ground at total ~0.23 m3/min, which allowed us to sample total ~166 m3 of air per filter. The filter holder assembly and membrane filter holder tips were cleaned with isopropyl alcohol before a new filter was loaded. Blank filters were also collected to understand the background bacterial loading and composition but without operating the filter assembly. Both ambient air collected and blank filters were stored and shipped frozen at ~-20 °C to avoid the contamination and growth of unwanted bacterial communities. In parallel, we also collected the samples using a Micro-Orifice Uniform Deposit Impactor (MOUDI) for microscopy analysis.

54 ENVIRONMENTAL SCIENCES↗