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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Modelling an electro-optical modulator based on a vertical p – n junction in a silicon-on-insulator structure

We report the results of numerical simulation of a Mach – Zehnder electro-optical modulator using beam splitters based on multimode interference in a silicon-on-insulator structure. The control is provided due to the depletion effect in the vertical p – n junction, which can be fabricated using the self-alignment technology. An optimal modulator design is proposed, which impedance is matched with an external 50-Ω load, for which, with a reverse bias of – 5 V and an active length of 1.7 mm, the optical frequency bandwidth of ∼ 50 GHz can be achieved. A special doping profile of the p – n junction of the modulator is presented, which provides an optical frequency bandwidth of 30 GHz with a reverse bias of –3 V and a modulator length of 2.5 mm. Such modulators can be used in integrated optics, optical communications and radio photonics devices. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Electrostatic shape control of a charged molecular membrane from ribbon to scroll

Bilayers of amphiphiles can organize into spherical vesicles, nanotubes, planar, undulating, and helical nanoribbons, and scroll-like cochleates. These bilayer-related architectures interconvert under suitable conditions. Here, a charged, chiral amphiphile (palmitoyl-lysine, C 16 -K 1 ) is used to elucidate the pathway for planar nanoribbon to cochleate transition induced by salt (NaCl) concentration. In situ small- and wide-angle X-ray scattering (SAXS/WAXS), atomic force and cryogenic transmission electron microscopies (AFM and cryo-TEM) tracked these transformations over angstrom to micrometer length scales. AFM reveals that the large length (L) to width (W) ratio nanoribbons (L/W > 10) convert to sheets (L/W → 1) before rolling into cochleates. Furthermore, a theoretical model based on electrostatic and surface energies shows that the nanoribbons convert to sheets via a first-order transition, at a critical Debye length, with 2 shallow minima of the order of thermal energy at L/W >> 1 and at L/W = 1. SAXS shows that interbilayer spacing ( D ) in the cochleates scales linearly with the Debye length, and ranges from 13 to 35 nm for NaCl concentrations from 100 to 5 mM. Theoretical arguments that include electrostatic and elastic energies explain the membrane rolling and the bilayer separation–Debye length relationship. These models suggest that the salt-induced ribbon to cochleate transition should be common to all charged bilayers possessing an intrinsic curvature, which in the present case originates from molecular chirality. Our studies show how electrostatic interactions can be tuned to attain and control cochleate structures, which have potential for encapsulating, and releasing macromolecules in a size-selective manner.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Overview of results from the MST reversed field pinch experiment

An overview of recent results from the MST reversed field pinch programme is presented here. With neutral beam injection, bursty energetic particle (EP) modes are observed. The profiles of the magnetic and density fluctuations associated with these EP modes are measured using a far infrared interferometer–polarimeter. Equilibrium reconstructions of the quasi-single-helicity 3D helical state are provided by the V3FIT code that now incorporates several of MST's advanced diagnostics. The orientation of the helical structure is controlled using a new resonant magnetic perturbation technique. Gyrokinetic simulations based on experimental equilibria predict unstable trapped-electron modes (TEMs), and small-scale density fluctuations are detected in improved-confinement plasmas with TEM-like features. Upgraded pellet injection permits study of density and beta limits over MST's full range of operation, and an MST-record line-average density of 0.9 × 1020 m3 (n/nG = 1.4) has been obtained. Impurity ion temperature measurements reveal a charge-to-mass-ratio dependence in the rapid heating that occurs during a sawtooth crash. Runaway of NBI-born fast ions during the impulsive sawtooth event agrees with test-particle theory. Magnetic self-organization studies include measurements of the dynamo emf with an applied ac inductive electric field using oscillating field current drive.

beta limit↗
DOE OSTI2020

Differences in substrate use linked to divergent carbon flow during litter decomposition

ABSTRACT Discovering widespread microbial processes that create variation in soil carbon (C) cycling within ecosystems may improve soil C modeling. Toward this end, we screened 206 soil communities decomposing plant litter in a common garden microcosm environment and examined features linked to divergent patterns of C flow. C flow was measured as carbon dioxide (CO2) and dissolved organic carbon (DOC) from 44-days of litter decomposition. Two large groups of microbial communities representing ‘high’ and ‘low’ DOC phenotypes from original soil and 44-day microcosm samples were down-selected for fungal and bacterial profiling. Metatranscriptomes were also sequenced from a smaller subset of communities in each group. The two groups exhibited differences in average rate of CO2 production, demonstrating that the divergent patterns of C flow arose from innate functional constraints on C metabolism, not a time-dependent artefact. To infer functional constraints, we identified features – traits at the organism, pathway or gene level – linked to the high and low DOC phenotypes using RNA-Seq approaches and machine learning approaches. Substrate use differed across the high and low DOC phenotypes. Additional features suggested that divergent patterns of C flow may be driven in part by differences in organism interactions that affect DOC abundance directly or indirectly by controlling community structure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Perspectives on Designer Photocathodes for X-ray Free-Electron Lasers: Influencing Emission Properties with Heterostructures and Nanoengineered Electronic States

Here, the development of photoemission electron sources to specifically address the competing andnincreasingly stringent requirements of advanced light sources such as X-ray Free Electron Lasers (XFELs) motivates a comprehensive material-centric approach that integrates predictive compu- tational physics models, advanced nano-synthesis methods, and sophisticated surface science char- acterization with in situ correlated study of photoemission performance and properties. Related efforts in material science are adopting various forms of nanostructure (such as compositionally graded stoichiometry in heterostructured architectures, and quantum features) allowing for tailored electronic structure to control and enhance opto-electronic properties. These methods influence the mechanisms of photoemission (absorption, transport, and emission) but have not, as yet, been systematically considered for use in photocathode applications. Recent results and near-term op- portunities are described to exploit controlled functionality of nanomaterials for photoemission. An overview of the requirements and status is provided.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Nonequilibrium orbital transitions via applied electrical current in calcium ruthenates

Simultaneous control of structural and physical properties via applied electrical current poses a new, key research topic with both fundamental and technological significance. Studying the spin-orbit-coupled antiferromagnet Ca 2 RuO 4 , and its derivative with 3% Mn doping to alleviate the violent first-order transition at 357 K, we find that a small applied electrical current couples to the lattice by significantly reducing its orthorhombic distortions and octahedral rotations, while concurrently diminishing the 125-K antiferromagnetic transition. Further increasing electrical current density above 0.15A/cm 2 induces a new nonequilibrium orbital state, with a transition signature at 80 K that features a simultaneous jump in both magnetization and electrical resistivity, sharply contrasting the current-free state. Here, we argue that nonequilibrium electron occupancies of the $t_{2g}$ orbitals stabilized by applied current drive the observed lattice changes and thereby the novel phenomena in this system. Finally, we note that current-induced diamagnetism reported in recent literature [C. Sow et al., Science 358, 1084 (2017).] is not discerned in either slightly doped or pure Ca 2 RuO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Microscopic force driving the photoinduced ultrafast phase transition: Time-dependent density functional theory simulations of IrTe 2

Photoinduced phase transitions can have complex and intriguing behaviors more than material ground-state dynamics. Understanding the underlying mechanism can help us to design new ways to manipulate the materials. A variety of mechanisms has been proposed to explain the photoinduced phase transitions of IrTe 2 , but a consensus has yet to be reached. Here, we study the photo-induced phase transitions of IrTe 2 by performing the real-time time-dependent density functional theory (rt-TDDFT) simulations in combination with the occupation constrained DFT method. We reveal that the microscopic driving force for the photo-induced phase transitions arises from the tendency to lower the energy levels occupied by the excited carriers, through the increase or decrease of the associated atomic pair distances, depending on whether the newly occupied states are antibonding or bonding states, respectively. The geometric constraints between different bonds represented by the Poisson ratio can bring together different tendencies from different atomic pairs, thus forming a complex intriguing dynamic picture depending on the intensity of the excitation. Furthermore, we also find that phonons don't play a primary role, but can assist the phase transition. These findings imply that one can control the structural phase transitions by selectively exciting photocarriers into designated atomic states using appropriate photon sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Reversible ratchet effects for vortices in conformal pinning arrays

A conformal transformation of a uniform triangular pinning array produces a structure called a conformal crystal which preserves the sixfold ordering of the original lattice but contains a gradient in the pinning density. Here we use numerical simulations to show that vortices in type-II superconductors driven with an ac drive over gradient pinning arrays produce the most pronounced ratchet effect over a wide range of parameters for a conformal array, while square gradient or random gradient arrays with equivalent pinning densities give reduced ratchet effects. In the conformal array, the larger spacing of the pinning sites in the direction transverse to the ac drive permits easy funneling of interstitial vortices for one driving direction, producing the enhanced ratchet effect. In the square array, the transverse spacing between pinning sites is uniform, giving no asymmetry in the funneling of the vortices as the driving direction switches, while in the random array, there are numerous easy-flow channels present for either direction of drive. We find multiple ratchet reversals in the conformal arrays as a function of vortex density and ac amplitude, and correlate the features with a reversal in the vortex ordering, which is greater for motion in the ratchet direction. In conclusion, the enhanced conformal pinning ratchet effect can also be realized for colloidal particles moving over a conformal array, indicating the general usefulness of conformal structures for controlling the motion of particles.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Clustering effects in ionic polymers: Molecular dynamics simulations

Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing the electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Noise and Controllability: Suppression of Controllability in Large Quantum Systems

A closed quantum system is defined as completely controllable if an arbitrary unitary transformation can be executed using the available controls. In practice, control fields are a source of unavoidable noise. Can one design control fields such that the effect of noise is negligible on the timescale of the transformation? Complete controllability in practice requires that the effect of noise can be suppressed for an arbitrary transformation. The present study considers a paradigm of control, where the Lie-algebraic structure of the control Hamiltonian is fixed, while the size of the system increases, determined by the dimension of the Hilbert space representation of the algebra. We show that for large quantum systems, generic noise in the controls dominates for a typical class of target transformation; i.e., complete controllability is destroyed by the noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Dynamic interface rearrangement in LaFeO 3 / n - SrTiO 3 heterojunctions

Thin-film synthesis methods that have developed over the past decades have unlocked emergent interface properties ranging from conductivity to ferroelectricity. However, our attempts to exercise precise control over interfaces are constrained by a limited understanding of growth pathways and kinetics. In this paper, we demonstrate that shuttered molecular beam epitaxy induces rearrangements of atomic planes at a polar/nonpolar junction of LaFeO 3 (LFO)/n-SrTiO 3 (STO) depending on the substrate termination. Surface characterization confirms that substrates with two different (TiO 2 and SrO) terminations were prepared prior to LFO deposition; however, local electron-energy-loss spectroscopy measurements of the final heterojunctions show a predominantly LaO/TiO 2 interfacial junction in both cases. Ab initio simulations suggest that the interfaces can be stabilized by trapping extra oxygen (in LaO/TiO 2 ) and forming oxygen vacancies (in FeO 2 /SrO), which points to different growth kinetics in each case and may explain the apparent disappearance of the FeO 2 /SrO interface. Finally, we conclude that judicious control of deposition time scales can be used to modify growth pathways, opening new avenues to control the structure and properties of interfacial systems.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Miniaturized Multi-Band Antenna via Element Collocation

Although much research has been performed on a driven element parasitically loaded by another element shorted to ground for dual frequency operation, the novel concept of two or more coplanar-driven elements in close proximity designed for multiple frequency operation has not been represented in the literature. Since each higher frequency antenna is built into the lower frequency elements, the largest element controls the structure’s total size. Furthermore, by using the self-resonant frequency inherent in reactive elements due to device packaging, the aperture of each antenna, due to a low insertion loss path at the frequency of the larger element, will include that of all smaller radiators. This configuration provides a large standing wave ratio at the shorter wavelengths via several series capacitive-inductive connections. Therefore, each antenna element provides the required surface area for the frequency of operation while being isolated from the larger radiators. For this study, a dual 2.45/5.8 GHz microstrip patch encompasses a small surface area of 9 square inches and provides circularly polarized electromagnetic radiation in excess of 6 dBi. This concept can be extrapolated to include additional radiators or may be scaled to other frequencies of interest.

42 ENGINEERING↗
DOE OSTI2017

High Efficient THz Emission From Unbiased and Biased Semiconductor Nanowires Fabricated Using Electron Beam Lithography

Besides having perfect control on structural features, such as vertical alignment and uniform distribution by fabricating the wires via e-beam lithography and etching process, we also investigated the THz emission from these fabricated nanowires when they are applied DC bias voltage. To be able to apply a voltage bias, an interdigitated gold (Au) electrode was patterned on the high-quality InGaAs epilayer grown on InP substrate bymolecular beam epitaxy. Afterwards, perfect vertically aligned and uniformly distributed nanowires were fabricated in between the electrodes of this interdigitated pattern so that we could apply voltage bias to improve the THz emission. As a result, we achieved enhancement in the emitted THz radiation by ~four times, about 12 dB increase in power ratio at 0.25 THz with a DC biased electric field compared with unbiased NWs.

Biased emission↗
DOE OSTI2024

Gray-Box Modeling for Distribution Systems With Inverter-Based Resources: Integrating Physics-Based and Data-Driven Approaches

Here, in this paper, we develop a novel gray-box modeling approach for distribution systems with inverter-based resources (IBRs). The proposed gray-box modeling method aims to improve estimation accuracy by taking advantages of both physics-based (white-box) and data-driven (black-box) modeling approaches. To this end, we utilize partial physical knowledge of the system, including the inverters’ structures and control diagrams, as well as the equivalent network model simplified through Kron reduction. The white-box model containing unknown parameters is then constructed with mathematical equations and an optimization-based method is subsequently employed to identify these unknown parameters within the white-box model. Next, the graybox modeling framework is then constructed by embedding the output variables of the white-box model into the input vector of a black-box model (represented using a neural network). Finally, the black-box section is trained using the collected input-output datasets and the gray-box model is then obtained. Furthermore, case studies demonstrate that our gray-box modeling approach effectively improves estimation accuracy compared to purely physics-based or data-driven methods.

42 ENGINEERING↗
DOE OSTI2026

A Flexible Forwarding Scheme to Improve Latency-Bound Irregular P2P Communication in MPI

We propose an algorithm to efficiently perform latency-bound communication scenarios that consist of many small messages. In these parallel scenarios, processes typically pass around a lot of small-sized messages of a few KBs of size. Performing communication operations with P2P MPI routines or collective MPI routines (including neighborhood collectives) in such scenarios may not always yield the optimal results and may not resolve the latency bottleneck. To this end, we develop a regular structure called virtual process topology (VPT) on which the messages can be communicated in a structured and controlled manner. Using parameters of this topology, one can tune the rate of aggression in tackling the latency costs. We demonstrate that our communication algorithm is preferable to MPI P2P and collective routines for latency-bound communication and it can easily be adapted only by replacing calls to MPI routines in a parallel application. We show how to adapt existing topology-aware mapping heuristics to address the volume overhead due to communicating messages on the VPT. Moreover, we propose a novel swap-based mapping heuristic to address this overhead by optimizing the maximum volume handled by a process. Experiments on synthetic communication graphs as well as real-world applications such as parallel Canonical Polyadic sparse tensor decomposition and parallel sparse matrix-dense matrix multiplication show that our approach is a powerful way of overcoming the bottlenecks posed by sparse and latency-bound irregular communication.

communication algorithm↗