Science.gov

Sample records for 2d mode structures

  1. A hybrid wave-mode formulation for the vibro-acoustic analysis of 2D periodic structures

    NASA Astrophysics Data System (ADS)

    Droz, C.; Zhou, C.; Ichchou, M. N.; Lainé, J.-P.

    2016-02-01

    In the framework of vibrational analysis of 2D periodic waveguides, Floquet-Bloch theorem is widely applied for the determination of wave dispersion characteristics. In this context, the Wave Finite Element Method (WFEM) combines Periodic Structure Theory (PST) with standard FE packages, enabling wave dispersion analysis of waveguides involving structurally realistic unit-cells. For such applications, the computational efficiency of the WFEM depends on the choice of the formulation and can lead to numerical issues, worsen by extensive computational cost. This paper presents a coupled wave-mode approach for the determination of wave dispersion characteristics in structurally advanced periodic structures. It combines two scales of model order reduction. At the unit-cell's scale, Component Mode Synthesis (CMS) provides the displacement field associated with local resonances of the periodic structure, while the free wave propagation is considered using a spectral problem projection on a reduced set of shape functions associated with propagating waves, thus providing considerable reduction of the computational cost. An application is provided for a bi-directionally stiffened panel and the influence of reduction parameters is discussed, as well as the robustness of the numerical results.

  2. Synthesis, structural characterization and microbial activity of 2D Ag(I)-5-aminoisophthalate coordination polymer with a new coordination mode

    NASA Astrophysics Data System (ADS)

    Günay, Handan; Çolak, Alper Tolga; Yeşilel, Okan Zafer; Tunç, Tuncay; Çolak, Ferdağ

    2015-11-01

    In this study, a novel polynuclear Ag(I)-5-aminoisophthalate complex [Ag(μ4-Haip)]n (1) (H2aip = 5-aminoisophthalic acid) has been synthesized. The molecular structure of this complex has been determined by the single crystal X-ray diffraction. The two-dimensional polynuclear complex is crystallized in the triclinic crystal system with space group P-1. The Ag(I) ion is four-coordinated by three carboxylate oxygen atoms of three different Haip ligands and one nitrogen atom in a distorted tetrahedral geometry. Furthermore, a novel coordination mode has shown by H2aip. This complex exhibits photoluminescence in the solid state at room temperature. Antimicrobial activity of complex was evaluated by the agar diffusion method. The complex showed antimicrobial activity against tested microorganism strains (Gram positive, gram negative bacteria, clinic isolate yeast and mold). Moreover this complex showed particularly high antifungal activity against yeast and mold.

  3. THz quantum cascade lasers operating on the radiative modes of a 2D photonic crystal.

    PubMed

    Halioua, Y; Xu, G; Moumdji, S; Li, L H; Davies, A G; Linfield, E H; Colombelli, R

    2014-07-01

    Photonic-crystal lasers operating on Γ-point band-edge states of a photonic structure naturally exploit the so-called "nonradiative" modes. As the surface output coupling efficiency of these modes is low, they have relatively high Q factors, which favor lasing. We propose a new 2D photonic-crystal design that is capable of reversing this mode competition and achieving lasing on the radiative modes instead. Previously, this has only been shown in 1D structures, where the central idea is to introduce anisotropy into the system, both at unit-cell and resonator scales. By applying this concept to 2D photonic-crystal patterned terahertz frequency quantum cascade lasers, surface-emitting devices with diffraction-limited beams are demonstrated, with 17 mW peak output power.

  4. Ultrahigh-Q modes in anisotropic 2D photonic crystal

    NASA Astrophysics Data System (ADS)

    Bouleghlimat, Oussama; Hocini, Abdesselam

    2014-10-01

    In this work, we design a two-dimensional photonic crystal cavity made with a substrate of an anisotropic material. We consider triangular lattice photonic crystal made from air holes in tellurium. The cavity itself is then created by three missing holes in the centre. Using the three-dimensional finite-difference time-domain simulation and optimization of the geometrical parameters and the symmetric displacement of the edge air holes on the quality factor, the cavity’s structural parameters yield an ultrahigh-Q mode cavity with quality factor Q = 2.95 × 1011 for a filling factor r/a = 0.45 and lateral displacement of 10 nm. This shows great enhancement compared with previous studies in which silicon material has been used. The designed structure can be helpful in a number of applications associated with photonic crystal cavities, including quantum information processing, filters, and nanoscale sensors.

  5. CYP2D6: novel genomic structures and alleles

    PubMed Central

    Kramer, Whitney E.; Walker, Denise L.; O’Kane, Dennis J.; Mrazek, David A.; Fisher, Pamela K.; Dukek, Brian A.; Bruflat, Jamie K.; Black, John L.

    2010-01-01

    Objective CYP2D6 is a polymorphic gene. It has been observed to be deleted, to be duplicated and to undergo recombination events involving the CYP2D7 pseudogene and surrounding sequences. The objective of this study was to discover the genomic structure of CYP2D6 recombinants that interfere with clinical genotyping platforms that are available today. Methods Clinical samples containing rare homozygous CYP2D6 alleles, ambiguous readouts, and those with duplication signals and two different alleles were analyzed by long-range PCR amplification of individual genes, PCR fragment analysis, allele-specific primer extension assay, and DNA sequencing to characterize alleles and genomic structure. Results Novel alleles, genomic structures, and the DNA sequence of these structures are described. Interestingly, in 49 of 50 DNA samples that had CYP2D6 gene duplications or multiplications where two alleles were detected, the chromosome containing the duplication or multiplication had identical tandem alleles. Conclusion Several new CYP2D6 alleles and genomic structures are described which will be useful for CYP2D6 genotyping. The findings suggest that the recombination events responsible for CYP2D6 duplications and multiplications are because of mechanisms other than interchromosomal crossover during meiosis. PMID:19741566

  6. Nonlinear Heat Transfer 2d Structure

    1987-09-01

    DOT-BPMD is a general-purpose, finite-element, heat-transfer program used to predict thermal environments. The code considers linear and nonlinear transient or steady-state heat conduction in two-dimensional planar or axisymmetric representations of structures. Capabilities are provided for modeling anisotropic heterogeneous materials with temperature-dependent thermal properties and time-dependent temperature, heat flux, convection and radiation boundary conditions, together with time-dependent internal heat generation. DOT-BPMD may be used in the evaluation of steady-state geothermal gradients as well as in themore » transient heat conduction analysis of repository and waste package subsystems. Strengths of DOT-BPMD include its ability to account for a wide range of possible boundary conditions, nonlinear material properties, and its efficient equation solution algorithm. Limitations include the lack of a three-dimensional analysis capability, no radiative or convective internal heat transfer, and the need to maintain a constant time-step in each program execution.« less

  7. Generating a 2D Representation of a Complex Data Structure

    NASA Technical Reports Server (NTRS)

    James, Mark

    2006-01-01

    A computer program, designed to assist in the development and debugging of other software, generates a two-dimensional (2D) representation of a possibly complex n-dimensional (where n is an integer >2) data structure or abstract rank-n object in that other software. The nature of the 2D representation is such that it can be displayed on a non-graphical output device and distributed by non-graphical means.

  8. 2D ice from first principles: structures and phase transitions

    NASA Astrophysics Data System (ADS)

    Chen, Ji; Schusteritsch, Georg; Pickard, Chris J.; Salzmann, Christoph G.; Michaelides, Angelos

    Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined 2D ice as a function of pressure. We find that at ambient pressure hexagonal and pentagonal monolayer structures are the two lowest enthalpy phases identified. Upon mild compression the pentagonal structure becomes the most stable and persists up to ca. 2 GPa at which point square and rhombic phases are stable. The square phase agrees with recent experimental observations of square ice confined within graphene sheets. We also find a double layer AA stacked square ice phase, which clarifies the difference between experimental observations and earlier force field simulations. This work provides a fresh perspective on 2D confined ice, highlighting the sensitivity of the structures observed to both the confining pressure and width.

  9. Synchronization of semiconductor laser arrays with 2D Bragg structures

    NASA Astrophysics Data System (ADS)

    Baryshev, V. R.; Ginzburg, N. S.

    2016-08-01

    A model of a planar semiconductor multi-channel laser is developed. In this model two-dimensional (2D) Bragg mirror structures are used for synchronizing radiation of multiple laser channels. Coupling of longitudinal and transverse waves can be mentioned as the distinguishing feature of these structures. Synchronization of 20 laser channels is demonstrated with a semi-classical approach based on Maxwell-Bloch equations.

  10. The NH2D hyperfine structure revealed by astrophysical observations

    NASA Astrophysics Data System (ADS)

    Daniel, F.; Coudert, L. H.; Punanova, A.; Harju, J.; Faure, A.; Roueff, E.; Sipilä, O.; Caselli, P.; Güsten, R.; Pon, A.; Pineda, J. E.

    2016-02-01

    Context. The 111-101 lines of ortho- and para-NH2D (o/p-NH2D) at 86 and 110 GHz, respectively, are commonly observed to provide constraints on the deuterium fractionation in the interstellar medium. In cold regions, the hyperfine structure that is due to the nitrogen (14N) nucleus is resolved. To date, this splitting is the only one that is taken into account in the NH2D column density estimates. Aims: We investigate how including the hyperfine splitting caused by the deuterium (D) nucleus affects the analysis of the rotational lines of NH2D. Methods: We present 30 m IRAM observations of the above mentioned lines and APEX o/p-NH2D observations of the 101-000 lines at 333 GHz. The hyperfine patterns of the observed lines were calculated taking into account the splitting induced by the D nucleus. The analysis then relies on line lists that either neglect or include the splitting induced by the D nucleus. Results: The hyperfine spectra are first analyzed with a line list that only includes the hyperfine splitting that is due to the 14N nucleus. We find inconsistencies between the line widths of the 101-000 and 111-101 lines, the latter being larger by a factor of ~1.6 ± 0.3. Such a large difference is unexpected because the two sets of lines probably originate from the same region. We next employed a newly computed line list for the o/p-NH2D transitions where the hyperfine structure induced by both nitrogen and deuterium nuclei was included. With this new line list, the analysis of the previous spectra leads to compatible line widths. Conclusions: Neglecting the hyperfine structure caused by D leads to overestimating the line widths of the o/p-NH2D lines at 3 mm. The error for a cold molecular core is about 50%. This error propagates directly to the column density estimate. We therefore recommend to take the hyperfine splittings caused by both the 14N and D nuclei into account in any analysis that relies on these lines. Based on observations carried out with the IRAM

  11. Dual-mode operation of 2D material-base hot electron transistors

    PubMed Central

    Lan, Yann-Wen; Torres, Jr., Carlos M.; Zhu, Xiaodan; Qasem, Hussam; Adleman, James R.; Lerner, Mitchell B.; Tsai, Shin-Hung; Shi, Yumeng; Li, Lain-Jong; Yeh, Wen-Kuan; Wang, Kang L.

    2016-01-01

    Vertical hot electron transistors incorporating atomically-thin 2D materials, such as graphene or MoS2, in the base region have been proposed and demonstrated in the development of electronic and optoelectronic applications. To the best of our knowledge, all previous 2D material-base hot electron transistors only considered applying a positive collector-base potential (VCB > 0) as is necessary for the typical unipolar hot-electron transistor behavior. Here we demonstrate a novel functionality, specifically a dual-mode operation, in our 2D material-base hot electron transistors (e.g. with either graphene or MoS2 in the base region) with the application of a negative collector-base potential (VCB < 0). That is, our 2D material-base hot electron transistors can operate in either a hot-electron or a reverse-current dominating mode depending upon the particular polarity of VCB. Furthermore, these devices operate at room temperature and their current gains can be dynamically tuned by varying VCB. We anticipate our multi-functional dual-mode transistors will pave the way towards the realization of novel flexible 2D material-based high-density and low-energy hot-carrier electronic applications. PMID:27581550

  12. Dual-mode operation of 2D material-base hot electron transistors

    NASA Astrophysics Data System (ADS)

    Lan, Yann-Wen; Torres, Carlos M., Jr.; Zhu, Xiaodan; Qasem, Hussam; Adleman, James R.; Lerner, Mitchell B.; Tsai, Shin-Hung; Shi, Yumeng; Li, Lain-Jong; Yeh, Wen-Kuan; Wang, Kang L.

    2016-09-01

    Vertical hot electron transistors incorporating atomically-thin 2D materials, such as graphene or MoS2, in the base region have been proposed and demonstrated in the development of electronic and optoelectronic applications. To the best of our knowledge, all previous 2D material-base hot electron transistors only considered applying a positive collector-base potential (VCB > 0) as is necessary for the typical unipolar hot-electron transistor behavior. Here we demonstrate a novel functionality, specifically a dual-mode operation, in our 2D material-base hot electron transistors (e.g. with either graphene or MoS2 in the base region) with the application of a negative collector-base potential (VCB < 0). That is, our 2D material-base hot electron transistors can operate in either a hot-electron or a reverse-current dominating mode depending upon the particular polarity of VCB. Furthermore, these devices operate at room temperature and their current gains can be dynamically tuned by varying VCB. We anticipate our multi-functional dual-mode transistors will pave the way towards the realization of novel flexible 2D material-based high-density and low-energy hot-carrier electronic applications.

  13. Dual-mode operation of 2D material-base hot electron transistors.

    PubMed

    Lan, Yann-Wen; Torres, Carlos M; Zhu, Xiaodan; Qasem, Hussam; Adleman, James R; Lerner, Mitchell B; Tsai, Shin-Hung; Shi, Yumeng; Li, Lain-Jong; Yeh, Wen-Kuan; Wang, Kang L

    2016-01-01

    Vertical hot electron transistors incorporating atomically-thin 2D materials, such as graphene or MoS2, in the base region have been proposed and demonstrated in the development of electronic and optoelectronic applications. To the best of our knowledge, all previous 2D material-base hot electron transistors only considered applying a positive collector-base potential (VCB > 0) as is necessary for the typical unipolar hot-electron transistor behavior. Here we demonstrate a novel functionality, specifically a dual-mode operation, in our 2D material-base hot electron transistors (e.g. with either graphene or MoS2 in the base region) with the application of a negative collector-base potential (VCB < 0). That is, our 2D material-base hot electron transistors can operate in either a hot-electron or a reverse-current dominating mode depending upon the particular polarity of VCB. Furthermore, these devices operate at room temperature and their current gains can be dynamically tuned by varying VCB. We anticipate our multi-functional dual-mode transistors will pave the way towards the realization of novel flexible 2D material-based high-density and low-energy hot-carrier electronic applications. PMID:27581550

  14. Dual-mode operation of 2D material-base hot electron transistors.

    PubMed

    Lan, Yann-Wen; Torres, Carlos M; Zhu, Xiaodan; Qasem, Hussam; Adleman, James R; Lerner, Mitchell B; Tsai, Shin-Hung; Shi, Yumeng; Li, Lain-Jong; Yeh, Wen-Kuan; Wang, Kang L

    2016-09-01

    Vertical hot electron transistors incorporating atomically-thin 2D materials, such as graphene or MoS2, in the base region have been proposed and demonstrated in the development of electronic and optoelectronic applications. To the best of our knowledge, all previous 2D material-base hot electron transistors only considered applying a positive collector-base potential (VCB > 0) as is necessary for the typical unipolar hot-electron transistor behavior. Here we demonstrate a novel functionality, specifically a dual-mode operation, in our 2D material-base hot electron transistors (e.g. with either graphene or MoS2 in the base region) with the application of a negative collector-base potential (VCB < 0). That is, our 2D material-base hot electron transistors can operate in either a hot-electron or a reverse-current dominating mode depending upon the particular polarity of VCB. Furthermore, these devices operate at room temperature and their current gains can be dynamically tuned by varying VCB. We anticipate our multi-functional dual-mode transistors will pave the way towards the realization of novel flexible 2D material-based high-density and low-energy hot-carrier electronic applications.

  15. 2D Four-Channel Perfect Reconstruction Filter Bank Realized with the 2D Lattice Filter Structure

    NASA Astrophysics Data System (ADS)

    Sezen, S.; Ertüzün, A.

    2006-12-01

    A novel orthogonal 2D lattice structure is incorporated into the design of a nonseparable 2D four-channel perfect reconstruction filter bank. The proposed filter bank is obtained by using the polyphase decomposition technique which requires the design of an orthogonal 2D lattice filter. Due to constraint of perfect reconstruction, each stage of this lattice filter bank is simply parameterized by two coefficients. The perfect reconstruction property is satisfied regardless of the actual values of these parameters and of the number of the lattice stages. It is also shown that a separable 2D four-channel perfect reconstruction lattice filter bank can be constructed from the 1D lattice filter and that this is a special case of the proposed 2D lattice filter bank under certain conditions. The perfect reconstruction property of the proposed 2D lattice filter approach is verified by computer simulations.

  16. In-Cell Protein Structures from 2D NMR Experiments.

    PubMed

    Müntener, Thomas; Häussinger, Daniel; Selenko, Philipp; Theillet, Francois-Xavier

    2016-07-21

    In-cell NMR spectroscopy provides atomic resolution insights into the structural properties of proteins in cells, but it is rarely used to solve entire protein structures de novo. Here, we introduce a paramagnetic lanthanide-tag to simultaneously measure protein pseudocontact shifts (PCSs) and residual dipolar couplings (RDCs) to be used as input for structure calculation routines within the Rosetta program. We employ this approach to determine the structure of the protein G B1 domain (GB1) in intact Xenopus laevis oocytes from a single set of 2D in-cell NMR experiments. Specifically, we derive well-defined GB1 ensembles from low concentration in-cell NMR samples (∼50 μM) measured at moderate magnetic field strengths (600 MHz), thus offering an easily accessible alternative for determining intracellular protein structures. PMID:27379949

  17. Designing 2D arrays for SHM of planar structures: a review

    NASA Astrophysics Data System (ADS)

    Stepinski, Tadeusz; Ambrozinski, Lukasz; Uhl, Tadeusz

    2013-04-01

    Monitoring structural integrity of large planar structures that aims at detecting and localizing impact or damage at any point of the structure requires normally a relatively dense network of uniformly distributed ultrasonic sensors. 2-D ultrasonic phased arrays, due to their beam-steering capability and all azimuth angle coverage are a very promising tool for structural health monitoring (SHM) of plate-like structures using Lamb waves (LW). Linear phased arrays that have been proposed for that purpose, produce mirrored image characterized by azimuth dependent resolution, which prevents unequivocal damage localization. 2D arrays do not have this drawback and they are even capable of mode selectivity when generating and receiving LWs. Performance of 2D arrays depends on their topology as well as the number of elements (transducers) used and their spacing in terms of wavelength. In this paper we propose a consistent methodology for three-step: theoretical, numerical and experimental investigation of a diversity of 2D array topologies in SHM applications. In the first step, the theoretical evaluation is performed using frequency-dependent structure transfer function (STF). STF that defines linear propagation of different LWs modes through the dispersive medium enables theoretical investigation of the particular array performance for a predefined tone-burst excitation signal. A dedicated software tool has been developed for the numerical evaluation of 2D array directional characteristics (beampattern) in a specific structure. The simulations are performed using local interaction simulation approach (LISA), implemented using NVIDIA CUDA graphical computation unit (GPU), which enables time-efficient 3D simulations of LWs propagation. Beampatterns of a 2D array can be to some extend evaluated analytically and using numerical simulations; in most cases, however, they require experimental verification. Using scanning laser vibrometer is proposed for that purpose, in a setup

  18. Spectroscopy and Thermometry of Drumhead Modes in a Mesoscopic 2D Coulomb Crystal of ^9Be^+

    NASA Astrophysics Data System (ADS)

    Sawyer, Brian; Britton, Joseph; Teale, Carson; Keith, Adam; Wang, Joseph; Freericks, James; Bollinger, John

    2013-04-01

    We demonstrate spectroscopy and thermometry of individual motional modes in a mesoscopic 2D ion array using entanglement between ion valence electron spins and collective motion. Our system is a ˜400 μm-diameter planar crystal of several hundred ^9Be^+ ions exhibiting complex drumhead modes in the confining potential of a Penning trap. Exploiting precise control over the ^9Be^+ valence electron spins, we apply a homogeneous spin-dependent optical dipole force to excite arbitrary transverse modes with wavelengths ranging from the array diameter to the interparticle spacing of ˜20 μm. In addition to temperature measurements, this spin-motion entanglement induced by the spin-dependent optical dipole force allows for extremely sensitive detection of external forces (˜100 yN) acting on the ion crystal. Characterization of mode frequencies and temperatures is critical for quantum simulation experiments that make use of the ion spins.

  19. Imaging Meso-Scale Structures in TEXTOR with 2D-ECE

    NASA Astrophysics Data System (ADS)

    Classen, I. G. J.; Jaspers, R. J. E.; Park, H. K.; Spakman, G. W.; van der Pol, M. J.; Domier, C. W.; Donne, A. J. H.; Luhmann, N. C., Jr.; Westerhof, E.; Jakubowski, M. W.; TEXTOR Team

    The detection and control of instabilities in a tokamak is one of the exciting challenges in fusion research on the way to a reactor. Thanks to a combination of an innovative 2D temperature imaging technique (ECEI), a versatile ECRH/ECCD system and a unique possibility to externally induce tearing modes in the plasma, TEXTOR is able to make pioneering contributions in this field. This paper focuses on two meso-scale phenomena in tokamaks: m = 2 tearing modes and magnetic structures in the stochastic boundary. In these cases the 2D-ECEI diagnostic can resolve features not attainable before. In addition the possibility to use the diagnostic for fluctuation measurements is addressed.

  20. Nonlinear propagating localized modes in a 2D hexagonal crystal lattice

    NASA Astrophysics Data System (ADS)

    Bajars, Janis; Eilbeck, J. Chris; Leimkuhler, Benedict

    2015-05-01

    In this paper we consider a 2D hexagonal crystal lattice model first proposed by Marín, Eilbeck and Russell in 1998. We perform a detailed numerical study of nonlinear propagating localized modes, that is, propagating discrete breathers and kinks. The original model is extended to allow for arbitrary atomic interactions, and to allow atoms to travel out of the unit cell. A new on-site potential is considered with a periodic smooth function with hexagonal symmetry. We are able to confirm the existence of long-lived propagating discrete breathers. Our simulations show that, as they evolve, breathers appear to localize in frequency space, i.e. the energy moves from sidebands to a main frequency band. Our numerical findings shed light on the open question of whether exact moving breather solutions exist in 2D hexagonal layers in physical crystal lattices.

  1. Modeling of 2D photonic bandgap structures using a triangular mesh finite difference method

    NASA Astrophysics Data System (ADS)

    Hadley, G. Ronald

    2001-10-01

    A numerical model is presented for computing the out-of- plane losses of a general class of row-defect waveguides formed by the superposition of a 2D photonic crystal onto a slab confinement structure. The usefulness of this model is demonstrated here by calculating the propagation loss of a single-row-defect waveguide composed of hexagonal air holes etched into two different slab structures. The results are interpreted in terms of a simple coupled-mode-theory picture in which loss is due to coupling by the waveguide corrugation between the fundamental and certain radiative slab modes. These calculations show that low-loss photonic crystal waveguides should be possible by carefully engineering the radiation modes of the slab waveguide.

  2. List-mode likelihood: EM algorithm and image quality estimation demonstrated on 2-D PET.

    PubMed

    Parra, L; Barrett, H H

    1998-04-01

    Using a theory of list-mode maximum-likelihood (ML) source reconstruction presented recently by Barrett et al., this paper formulates a corresponding expectation-maximization (EM) algorithm, as well as a method for estimating noise properties at the ML estimate. List-mode ML is of interest in cases where the dimensionality of the measurement space impedes a binning of the measurement data. It can be advantageous in cases where a better forward model can be obtained by including more measurement coordinates provided by a given detector. Different figures of merit for the detector performance can be computed from the Fisher information matrix (FIM). This paper uses the observed FIM, which requires a single data set, thus, avoiding costly ensemble statistics. The proposed techniques are demonstrated for an idealized two-dimensional (2-D) positron emission tomography (PET) [2-D PET] detector. We compute from simulation data the improved image quality obtained by including the time of flight of the coincident quanta.

  3. Modeling the Effect of Multiple Matrix Cracking Modes on Cyclic Hysteresis Loops of 2D Woven Ceramic-Matrix Composites

    NASA Astrophysics Data System (ADS)

    Longbiao, Li

    2016-08-01

    In this paper, the effect of multiple matrix cracking modes on cyclic loading/unloading hysteresis loops of 2D woven ceramic-matrix composites (CMCs) has been investigated. The interface slip between fibers and the matrix existed in matrix cracking mode 3 and mode 5, in which matrix cracking and interface debonding occurred in longitudinal yarns, are considered as the major reason for hysteresis loops of 2D woven CMCs. The effects of fiber volume content, peak stress, matrix crack spacing, interface properties, matrix cracking mode proportion and interface wear on interface slip and hysteresis loops have been analyzed. The cyclic loading/unloading hysteresis loops of 2D woven SiC/SiC composite corresponding to different peak stresses have been predicted using the present analysis. It was found that the damage parameter, i.e., the proportion of matrix cracking mode 3 in the entire cracking modes of the composite, increases with increasing peak stress.

  4. Finite-size limitations on Quality factor of guided resonance modes in 2D photonic crystals.

    PubMed

    Grepstad, Jon Olav; Greve, Martin M; Holst, Bodil; Johansen, Ib-Rune; Solgaard, Olav; Sudbø, Aasmund

    2013-10-01

    High-Q guided resonance modes in two-dimensional photonic crystals, enable high field intensity in small volumes that can be exploited to realize high performance sensors. We show through simulations and experiments how the Q-factor of guided resonance modes varies with the size of the photonic crystal, and that this variation is due to loss caused by scattering of in-plane propagating modes at the lattice boundary and coupling of incident light to fully guided modes that exist in the homogeneous slab outside the lattice boundary. A photonic crystal with reflecting boundaries, realized by Bragg mirrors with a band gap for in-plane propagating modes, has been designed to suppress these edge effects. The new design represents a way around the fundamental limitation on Q-factors for guided resonances in finite photonic crystals. Results are presented for both simulated and fabricated structures.

  5. Comparison of Failure Modes in 2-D and 3-D Woven Carbon Phenolic Systems

    NASA Technical Reports Server (NTRS)

    Rossman, Grant A.; Stackpoole, Mairead; Feldman, Jay; Venkatapathy, Ethiraj; Braun, Robert D.

    2013-01-01

    NASA Ames Research Center is developing Woven Thermal Protection System (WTPS) materials as a new class of heatshields for entry vehicles (Stackpoole). Currently, there are few options for ablative entry heatshield materials, none of which is ideally suited to the planetary probe missions currently of interest to NASA. While carbon phenolic was successfully used for the missions Pioneer Venus and Galileo (to Jupiter), the heritage constituents are no longer available. An alternate carbon phenolic would need to be qualified for probe missions, which is most efficient at heat fluxes greater than those currently of interest. Additional TPS materials such as Avcoat and PICA are not sufficiently robust for the heat fluxes required. As a result, there is a large TPS gap between the materials efficient at very high conditions (carbon phenolic) and those that are effective at low-moderate conditions (all others). Development of 3D Woven TPS is intended to fill this gap, targeting mid-density weaves that could with withstand mid-range heat fluxes between 1100 W/sq cm and 8000 W/sq cm (Venkatapathy (2012). Preliminary experimental studies have been performed to show the feasibility of WTPS as a future mid-range TPS material. One study performed in the mARC Jet Facility at NASA Ames Research Center characterized the performance of a 3D Woven TPS sample and compared it to 2D carbon phenolic samples at ply angles of 0deg, 23.5deg, and 90deg. Each sample contained similar compositions of phenolic and carbon fiber volume fractions for experimental consistency. The goal of this study was to compare the performance of the TPS materials by evaluating resulting recession and failure modes. After exposing both samples to similar heat flux and pressure conditions, the 2D carbon phenolic laminate was shown to experience significant delamination between layers and further pocketing underneath separated layers. The 3D Woven TPS sample did not experience the delamination or pocketing

  6. Coupled leaky mode theory for light absorption in 2D, 1D, and 0D semiconductor nanostructures.

    PubMed

    Yu, Yiling; Cao, Linyou

    2012-06-18

    We present an intuitive, simple theoretical model, coupled leaky mode theory (CLMT), to analyze the light absorption of 2D, 1D, and 0D semiconductor nanostructures. This model correlates the light absorption of nanostructures to the optical coupling between incident light and leaky modes of the nanostructure. Unlike conventional methods such as Mie theory that requests specific physical features of nanostructures to evaluate the absorption, the CLMT model provides an unprecedented capability to analyze the absorption using eigen values of the leaky modes. Because the eigenvalue shows very mild dependence on the physical features of nanostructures, we can generally apply one set of eigenvalues calculated using a real, constant refractive index to calculations for the absorption of various nanostructures with different sizes, different materials, and wavelength-dependent complex refractive index. This CLMT model is general, simple, yet reasonably accurate, and offers new intuitive physical insights that the light absorption of nanostructures is governed by the coupling efficiency between incident light and leaky modes of the structure.

  7. Novel high-Q modes in thick 2D photonic crystal slabs

    NASA Astrophysics Data System (ADS)

    Pugh, J. R.; Ho, Y.-L. D.; Engin, E.; Railton, C.; Rarity, J. G.; Cryan, M. J.

    2013-03-01

    The periodic nature of photonic crystals (PCs) (Yablonovitch 1987 Phys. Rev. Lett. 58 2059-62 John 1987 Phys. Rev. Lett. 58 2486-9) has been extensively exploited for the past quarter of a century using photonic bandgap (PBG) effects to manipulate photons in engineered electromagnetic structures. Structures such as photonic crystal nanocavities are widely considered to be key in realizing future nanoscale optoelectronic devices. These cavities are capable of creating resonant modes with high-quality factor (Q) and small mode volume, in other words a large Purcell factor (Purcell 1946 Phys. Rev. 69 681), and have been widely researched in the two-dimensional photonic crystal slab (PCS) defect cavity configuration (Painter et al 1999 J. Opt. Soc. Am. B 16 275-85). Here, we demonstrate for the first time how three confinement mechanisms are thought to coincide to give rise to a high-Q resonance for a slab containing a modified L3 defect where the slab thickness is such that the guiding in the slab is no longer single moded (Tandaechanurat et al 2008 Opt. Express 16 448-55). This is in contrast to the conventional design approach, where the PCS thickness is chosen to be of the order of half a lattice constant to ensure that a PBG exists to confine cavity modes strongly within the slab (Painter et al 1999 J. Opt. Soc. Am. B 16 275-85 Johnson et al 1999 Phys. Rev. B 60 5751-8 Khankhoje et al 2010 Nanotechnology 21 065202). These newly identified high-Q modes can be important in terms of the fabrication of slabs and other devices such as vertical pillars since they allow high-Q factors in thicker and more fabrication tolerant geometries.

  8. Fracture mode analysis and related surface deformation during dyke intrusion: Results from 2D experimental modelling

    NASA Astrophysics Data System (ADS)

    Abdelmalak, M.; Mourgues, R.; Bureau, D.

    2012-04-01

    The analysis of surface deformation in response to approaching intrusion is important for assessing volcanic hazards. In this paper, we present results from 2D scaled models of magma intrusion, in which we discuss the propagation mode and related surface deformation during dyke growth. Our experiments consist in the injection of analogue magma (Golden syrup) into cohesive fine-grained silica powder, simulating the brittle upper crust. Using an optical image correlation technique (Particle Imaging Velocimetry), we were able to follow the surface deformation, the displacements within the country rock and to calculate strains induced by the magma emplacement. We identified two kinds of intrusion morphologies resulting from different interactions between the dyke and plastic deformations occurring in the country rock near the surface. In both morphologies, the dyke is vertical at depth. Our analysis demonstrates that both hydraulic tensile opening and shear-related propagation operate during this first stage of vertical growth. At the same time, the surface lifted up and formed a smooth symmetrical dome. Both types of morphologies differ in the upper part. During a second stage of evolution, the first type of intrusion inclined at a dip between 45 to 65°. This inclination is not caused by shear deformations and is attributed to stress rotation near the tip. Closer to the surface, the growth of the inclined sheet creates shear bands which conduct the fluid toward the surface. The surface uplift becomes asymmetric. The second type of intrusion does not rotate at depth and continues its vertical propagation by catching vertical tensile cracks. The intrusion of magma in these cracks creates horizontal stresses which are responsible for the closure of fractures and the formation of reverse faults. At the surface the dome remains symmetrical. For both intrusions, the surface uplift accelerates during the second stage and it is strongly influenced by the presence or the

  9. Electromagnetic induction by finite wavenumber source fields in 2-D lateral heterogeneities - The transverse electric mode

    NASA Technical Reports Server (NTRS)

    Hermance, J. F.

    1984-01-01

    Electromagnetic induction in a laterally homogeneous earth is analyzed in terms of a source field with finite dimensions. Attention is focused on a time-varying two-dimensional current source directed parallel to the strike of a two-dimensional anomalous structure within the earth, i.e., the E-parallel mode. The spatially harmonic source field is expressed as discontinuities in the magnetic (or electric) field of the current in the source. The model is applied to describing the magnetic gradients across megatectonic features, and may be used to predict the magnetic fields encountered by a satellite orbiting above the ionosphere.

  10. Scaling analysis of 2D fractal cellular structures

    NASA Astrophysics Data System (ADS)

    Schliecker, Gudrun

    2001-01-01

    The correlations between topological and metric properties of fractal tessellations are analysed. To this end, Sierpinski cellular structures are constructed for different geometries related to Sierpinski gaskets and to the Apollonian packing of discs. For these geometries, the properties of the distribution of the cells' areas and topologies can be derived analytically. In all cases, an algebraic increase of the cell's average area with its number of neighbours is obtained. This property, unknown from natural cellular structures, confirms previous observations in numerical studies of Voronoi tessellations generated by fractal point sets. In addition, a simple rigorous scaling resp. multiscaling properties relating the shapes and the sizes of the cells are found.

  11. Design of 2D chitosan scaffolds via electrochemical structuring

    PubMed Central

    Altomare, Lina; Guglielmo, Elena; Varoni, Elena Maria; Bertoldi, Serena; Cochis, Andrea; Rimondini, Lia; De Nardo, Luigi

    2014-01-01

    Chitosan (CS) is a versatile biopolymer whose morphological and chemico-physical properties can be designed for a variety of biomedical applications. Taking advantage of its electrolytic nature, cathodic polarization allows CS deposition on electrically conductive substrates, resulting in thin porous structures with tunable morphology. Here we propose an easy method to obtain CS membranes with highly oriented micro-channels for tissue engineering applications, relying on simple control of process parameters and cathodic substrate geometry.   Cathodic deposition was performed on two different aluminum grids in galvanostatic conditions at 6.25 mA cm−2 from CS solution [1g L−1] in acetic acid (pH 3.5). Self-standing thin scaffolds were cross linked either with genipin or epichlorohydrin, weighted, and observed by optical and electron microscopy. Swelling properties at pH 5 and pH 7.4 have been also investigated and tensile tests performed on swollen samples at room temperature. Finally, direct and indirect assays have been performed to evaluate the cytotoxicity at 24 and 72 h. Thin scaffolds with two different oriented porosities (1000µm and 500µm) have been successfully fabricated by electrochemical techniques. Both cross-linking agents did not affected the mechanical properties and cytocompatibility of the resulting structures. Depending on the pH, these structures show interesting swelling properties that can be exploited for drug delivery systems. Moreover, thanks to the possibility of controlling the porosity and the micro-channel orientation, they should be used for the regeneration of tissues requiring a preferential cells orientation, e.g., cardiac patches or ligament regeneration. PMID:25093705

  12. Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets

    NASA Astrophysics Data System (ADS)

    Ramesh, S.; Marutheeswaran, S.; Ramaclus, Jerald V.; Paul, Dolon Chapa

    2014-12-01

    Metal nitride nanosheets has attracted remarkable importance in surface catalysis due to its characteristic ionic nature. In this paper, using density functional theory, we investigate geometric stability and electronic properties of hydrogenated Icosagen nitride nanosheets. Binding energy of the sheets reveals hydrogenation is providing more stability. Band structure of the hydrogenated sheets is found to be n-type semiconductor. Partial density of states shows metals (B, Al, Ga and In) and its hydrogens dominating in the Fermi region. Mulliken charge analysis indications that hydrogenated nanosheets are partially hydridic surface nature except boron nitride.

  13. Speckle lithography for fabricating Gaussian, quasi-random 2D structures and black silicon structures.

    PubMed

    Bingi, Jayachandra; Murukeshan, Vadakke Matham

    2015-01-01

    Laser speckle pattern is a granular structure formed due to random coherent wavelet interference and generally considered as noise in optical systems including photolithography. Contrary to this, in this paper, we use the speckle pattern to generate predictable and controlled Gaussian random structures and quasi-random structures photo-lithographically. The random structures made using this proposed speckle lithography technique are quantified based on speckle statistics, radial distribution function (RDF) and fast Fourier transform (FFT). The control over the speckle size, density and speckle clustering facilitates the successful fabrication of black silicon with different surface structures. The controllability and tunability of randomness makes this technique a robust method for fabricating predictable 2D Gaussian random structures and black silicon structures. These structures can enhance the light trapping significantly in solar cells and hence enable improved energy harvesting. Further, this technique can enable efficient fabrication of disordered photonic structures and random media based devices.

  14. Speckle lithography for fabricating Gaussian, quasi-random 2D structures and black silicon structures

    PubMed Central

    Bingi, Jayachandra; Murukeshan, Vadakke Matham

    2015-01-01

    Laser speckle pattern is a granular structure formed due to random coherent wavelet interference and generally considered as noise in optical systems including photolithography. Contrary to this, in this paper, we use the speckle pattern to generate predictable and controlled Gaussian random structures and quasi-random structures photo-lithographically. The random structures made using this proposed speckle lithography technique are quantified based on speckle statistics, radial distribution function (RDF) and fast Fourier transform (FFT). The control over the speckle size, density and speckle clustering facilitates the successful fabrication of black silicon with different surface structures. The controllability and tunability of randomness makes this technique a robust method for fabricating predictable 2D Gaussian random structures and black silicon structures. These structures can enhance the light trapping significantly in solar cells and hence enable improved energy harvesting. Further, this technique can enable efficient fabrication of disordered photonic structures and random media based devices. PMID:26679513

  15. Two 2D silver(I) coordination polymers derived from mixed ligands: Syntheses, structures, photoluminescent and thermal properties

    NASA Astrophysics Data System (ADS)

    Liu, Fu-Jing; Sun, Di; Li, Yun-Hua; Hao, Hong-Jun; Huang, Rong-Bin; Zheng, Lan-Sun

    2011-07-01

    Two isomers of the aminobenzonitrile were reacted with Ag 2O and phthalic acid under ultrasonic condition, yielding two coordination polymers (CPs) of the formula [Ag 2( o-abn)(pa)] n ( 1) and [Ag 4( m-abn)(pa) 2] n ( 2). They have been characterized by elemental analysis, IR spectrum and single crystal X-ray diffraction. Both complexes 1 and 2 are 2D sheet structures which contain two different Ag(I) aggregates, 1D silver helical chain and 2D silver sheet for 1 and 2, respectively. The o-abn in 1 adopts a rare tridentate μ 3- N, N' N' mode to bridge the neighboring 1D silver chains to form a 2D coordination network, while the m-abn ligand just acts as a monodentate N-donor in 2 and does not contribute to the extension of the 2D silver sheet to the higher dimensionality. As the change of the relative position of amino and cyano groups of the aminobenzonitrile ligand, the dimensionality of the Ag(I) aggregates in 1 and 2 increases from 1D to 2D, which indicates that the relative positions of amino and cyano groups of aminobenzonitrile play an important role in the formation of the diverse Ag(I) aggregates, as a consequence, different 2D coordination networks are produced. Additionally, results about emissive behaviors and thermal stabilities of them are discussed.

  16. Guided Lamb wave based 2-D spiral phased array for structural health monitoring of thin panel structures

    NASA Astrophysics Data System (ADS)

    Yoo, Byungseok

    2011-12-01

    In almost all industries of mechanical, aerospace, and civil engineering fields, structural health monitoring (SHM) technology is essentially required for providing the reliable information of structural integrity of safety-critical structures, which can help reduce the risk of unexpected and sometimes catastrophic failures, and also offer cost-effective inspection and maintenance of the structures. State of the art SHM research on structural damage diagnosis is focused on developing global and real-time technologies to identify the existence, location, extent, and type of damage. In order to detect and monitor the structural damage in plate-like structures, SHM technology based on guided Lamb wave (GLW) interrogation is becoming more attractive due to its potential benefits such as large inspection area coverage in short time, simple inspection mechanism, and sensitivity to small damage. However, the GLW method has a few critical issues such as dispersion nature, mode conversion and separation, and multiple-mode existence. Phased array technique widely used in all aspects of civil, military, science, and medical industry fields may be employed to resolve the drawbacks of the GLW method. The GLW-based phased array approach is able to effectively examine and analyze complicated structural vibration responses in thin plate structures. Because the phased sensor array operates as a spatial filter for the GLW signals, the array signal processing method can enhance a desired signal component at a specific direction while eliminating other signal components from other directions. This dissertation presents the development, the experimental validation, and the damage detection applications of an innovative signal processing algorithm based on two-dimensional (2-D) spiral phased array in conjunction with the GLW interrogation technique. It starts with general backgrounds of SHM and the associated technology including the GLW interrogation method. Then, it is focused on the

  17. Topologic connection between 2-D layered structures and 3-D diamond structures for conventional semiconductors

    PubMed Central

    Wang, Jianwei; Zhang, Yong

    2016-01-01

    When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials. However, since graphite can be hypothetically derived from diamond by stretching it along its [111] axis, many 3D materials can also potentially be explored as new candidates for 2D materials. Using a density functional theory, we perform a systematic study over the common Group IV, III–V, and II–VI semiconductors along different deformation paths to reveal new structures that are topologically connected to but distinctly different from the 3D parent structure. Specifically, we explore two major phase transition paths, originating respectively from wurtzite and NiAs structure, by applying compressive and tensile strain along the symmetry axis, and calculating the total energy changes to search for potential metastable states, as well as phonon spectra to examine the structural stability. Each path is found to further split into two branches under tensile strain–low buckled and high buckled structures, which respectively lead to a low and high buckled monolayer structure. Most promising new layered or planar structures identified include BeO, GaN, and ZnO on the tensile strain side, Ge, Si, and GaP on the compressive strain side. PMID:27090430

  18. Topologic connection between 2-D layered structures and 3-D diamond structures for conventional semiconductors.

    PubMed

    Wang, Jianwei; Zhang, Yong

    2016-01-01

    When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials. However, since graphite can be hypothetically derived from diamond by stretching it along its [111] axis, many 3D materials can also potentially be explored as new candidates for 2D materials. Using a density functional theory, we perform a systematic study over the common Group IV, III-V, and II-VI semiconductors along different deformation paths to reveal new structures that are topologically connected to but distinctly different from the 3D parent structure. Specifically, we explore two major phase transition paths, originating respectively from wurtzite and NiAs structure, by applying compressive and tensile strain along the symmetry axis, and calculating the total energy changes to search for potential metastable states, as well as phonon spectra to examine the structural stability. Each path is found to further split into two branches under tensile strain-low buckled and high buckled structures, which respectively lead to a low and high buckled monolayer structure. Most promising new layered or planar structures identified include BeO, GaN, and ZnO on the tensile strain side, Ge, Si, and GaP on the compressive strain side. PMID:27090430

  19. Topologic connection between 2-D layered structures and 3-D diamond structures for conventional semiconductors

    NASA Astrophysics Data System (ADS)

    Wang, Jianwei; Zhang, Yong

    2016-04-01

    When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials. However, since graphite can be hypothetically derived from diamond by stretching it along its [111] axis, many 3D materials can also potentially be explored as new candidates for 2D materials. Using a density functional theory, we perform a systematic study over the common Group IV, III–V, and II–VI semiconductors along different deformation paths to reveal new structures that are topologically connected to but distinctly different from the 3D parent structure. Specifically, we explore two major phase transition paths, originating respectively from wurtzite and NiAs structure, by applying compressive and tensile strain along the symmetry axis, and calculating the total energy changes to search for potential metastable states, as well as phonon spectra to examine the structural stability. Each path is found to further split into two branches under tensile strain–low buckled and high buckled structures, which respectively lead to a low and high buckled monolayer structure. Most promising new layered or planar structures identified include BeO, GaN, and ZnO on the tensile strain side, Ge, Si, and GaP on the compressive strain side.

  20. 2D-ordered dielectric sub-micron bowls on a metal surface: a useful hybrid plasmonic-photonic structure

    NASA Astrophysics Data System (ADS)

    Lan, Yue; Wang, Shiqiang; Yin, Xianpeng; Liang, Yun; Dong, Hao; Gao, Ning; Li, Jian; Wang, Hui; Li, Guangtao

    2016-07-01

    Recently, it has been demonstrated that the combination of periodic dielectric structures with metallic structures provides an efficient means to yield a synergetic optical response or functionality in the resultant hybrid plasmonic-photonic systems. In this work, a new hybrid plasmonic-photonic structure of 2D-ordered dielectric sub-micron bowls on a flat gold surface was proposed, prepared, and theoretically and experimentally characterized. This hybrid structure supports two types of modes: surface plasmon polaritons bound at the metallic surface and waveguided mode of light confined in the cavity of bowls. Optical responses of this hybrid structure as well as the spatial electric field distribution of each mode are found to be strongly dependent on the structural parameters of this system, and thus could be widely modified on demand. Importantly, compared to the widely studied hybrid systems, namely the flat metallic surface coated with a monolayer array of latex spheres, the waveguided mode with strong field enhancement appearing in the cavities of bowls is more facilely accessible and thus suitable for practical use. For demonstration, a 2D-ordered silica sub-micron bowl array deposited on a flat gold surface was fabricated and used as a regenerable platform for fluorescence enhancement by simply accommodating emitters in bowls. All the simulation and experiment results indicate that the 2D-ordered dielectric sub-micron bowls on a metal surface should be a useful hybrid plasmonic-photonic system with great potential for applications such as sensors or tunable emitting devices if appropriate periods and materials are employed.Recently, it has been demonstrated that the combination of periodic dielectric structures with metallic structures provides an efficient means to yield a synergetic optical response or functionality in the resultant hybrid plasmonic-photonic systems. In this work, a new hybrid plasmonic-photonic structure of 2D-ordered dielectric sub

  1. The development and testing of a 2D laboratory seismic modelling system for heterogeneous structure investigations

    NASA Astrophysics Data System (ADS)

    Mo, Yike; Greenhalgh, Stewart A.; Robertsson, Johan O. A.; Karaman, Hakki

    2015-05-01

    Lateral velocity variations and low velocity near-surface layers can produce strong scattered and guided waves which interfere with reflections and lead to severe imaging problems in seismic exploration. In order to investigate these specific problems by laboratory seismic modelling, a simple 2D ultrasonic model facility has been recently assembled within the Wave Propagation Lab at ETH Zurich. The simulated geological structures are constructed from 2 mm thick metal and plastic sheets, cut and bonded together. The experiments entail the use of a piezoelectric source driven by a pulse amplifier at ultrasonic frequencies to generate Lamb waves in the plate, which are detected by piezoelectric receivers and recorded digitally on a National Instruments recording system, under LabVIEW software control. The 2D models employed were constructed in-house in full recognition of the similitude relations. The first heterogeneous model features a flat uniform low velocity near-surface layer and deeper dipping and flat interfaces separating different materials. The second model is comparable but also incorporates two rectangular shaped inserts, one of low velocity, the other of high velocity. The third model is identical to the second other than it has an irregular low velocity surface layer of variable thickness. Reflection as well as transmission experiments (crosshole & vertical seismic profiling) were performed on each model. The two dominant Lamb waves recorded are the fundamental symmetric mode (non-dispersive) and the fundamental antisymmetric (flexural) dispersive mode, the latter normally being absent when the source transducer is located on a model edge but dominant when it is on the flat planar surface of the plate. Experimental group and phase velocity dispersion curves were determined and plotted for both modes in a uniform aluminium plate. For the reflection seismic data, various processing techniques were applied, as far as pre-stack Kirchhoff migration. The

  2. 2D-ordered dielectric sub-micron bowls on a metal surface: a useful hybrid plasmonic-photonic structure.

    PubMed

    Lan, Yue; Wang, Shiqiang; Yin, Xianpeng; Liang, Yun; Dong, Hao; Gao, Ning; Li, Jian; Wang, Hui; Li, Guangtao

    2016-07-21

    Recently, it has been demonstrated that the combination of periodic dielectric structures with metallic structures provides an efficient means to yield a synergetic optical response or functionality in the resultant hybrid plasmonic-photonic systems. In this work, a new hybrid plasmonic-photonic structure of 2D-ordered dielectric sub-micron bowls on a flat gold surface was proposed, prepared, and theoretically and experimentally characterized. This hybrid structure supports two types of modes: surface plasmon polaritons bound at the metallic surface and waveguided mode of light confined in the cavity of bowls. Optical responses of this hybrid structure as well as the spatial electric field distribution of each mode are found to be strongly dependent on the structural parameters of this system, and thus could be widely modified on demand. Importantly, compared to the widely studied hybrid systems, namely the flat metallic surface coated with a monolayer array of latex spheres, the waveguided mode with strong field enhancement appearing in the cavities of bowls is more facilely accessible and thus suitable for practical use. For demonstration, a 2D-ordered silica sub-micron bowl array deposited on a flat gold surface was fabricated and used as a regenerable platform for fluorescence enhancement by simply accommodating emitters in bowls. All the simulation and experiment results indicate that the 2D-ordered dielectric sub-micron bowls on a metal surface should be a useful hybrid plasmonic-photonic system with great potential for applications such as sensors or tunable emitting devices if appropriate periods and materials are employed.

  3. J-integral evaluation for 2D mixed-mode crack problems employing a meshfree stabilized conforming nodal integration method

    NASA Astrophysics Data System (ADS)

    Tanaka, Satoyuki; Suzuki, Hirotaka; Sadamoto, Shota; Sannomaru, Shogo; Yu, Tiantang; Bui, Tinh Quoc

    2016-08-01

    Two-dimensional (2D) in-plane mixed-mode fracture mechanics problems are analyzed employing an efficient meshfree Galerkin method based on stabilized conforming nodal integration (SCNI). In this setting, the reproducing kernel function as meshfree interpolant is taken, while employing the SCNI for numerical integration of stiffness matrix in the Galerkin formulation. The strain components are smoothed and stabilized employing Gauss divergence theorem. The path-independent integral ( J-integral) is solved based on the nodal integration by summing the smoothed physical quantities and the segments of the contour integrals. In addition, mixed-mode stress intensity factors (SIFs) are extracted from the J-integral by decomposing the displacement and stress fields into symmetric and antisymmetric parts. The advantages and features of the present formulation and discretization in evaluation of the J-integral of in-plane 2D fracture problems are demonstrated through several representative numerical examples. The mixed-mode SIFs are evaluated and compared with reference solutions. The obtained results reveal high accuracy and good performance of the proposed meshfree method in the analysis of 2D fracture problems.

  4. Dispersion relations of externally and thermally excited dust lattice modes in 2D complex plasma crystals

    SciTech Connect

    Yang Xuefeng; Cui Jian; Zhang Yuan; Liu Yue

    2012-07-15

    The dispersion relations of the externally and thermally (naturally) excited dust lattice modes (both longitudinal and transverse) in two-dimensional Debye-Yukawa complex plasma crystals are investigated. The dispersion relations are calculated numerically by taking the neutral gas damping effects into account and the numerical results are in agreement with the experimental data given by Nunomura et al.[Phys. Rev. E 65, 066402 (2002)]. It is found that for the mode excited by an external disturbance with a real frequency, the dispersion properties are changed at a critical frequency near where the group velocity of the mode goes to zero. Therefore, the high frequency branch with negative dispersion cannot be reached. In contrast, for the thermally excited mode, the dispersion curve can extend all the way to the negative dispersion region, while a 'cut-off' wave number exists at the long wavelength end of the dispersion in the transverse mode.

  5. Protein structure validation and identification from unassigned residual dipolar coupling data using 2D-PDPA.

    PubMed

    Fahim, Arjang; Mukhopadhyay, Rishi; Yandle, Ryan; Prestegard, James H; Valafar, Homayoun

    2013-08-22

    More than 90% of protein structures submitted to the PDB each year are homologous to some previously characterized protein structure. The extensive resources that are required for structural characterization of proteins can be justified for the 10% of the novel structures, but not for the remaining 90%. This report presents the 2D-PDPA method, which utilizes unassigned residual dipolar coupling in order to address the economics of structure determination of routine proteins by reducing the data acquisition and processing time. 2D-PDPA has been demonstrated to successfully identify the correct structure of an array of proteins that range from 46 to 445 residues in size from a library of 619 decoy structures by using unassigned simulated RDC data. When using experimental data, 2D-PDPA successfully identified the correct NMR structures from the same library of decoy structures. In addition, the most homologous X-ray structure was also identified as the second best structural candidate. Finally, success of 2D-PDPA in identifying and evaluating the most appropriate structure from a set of computationally predicted structures in the case of a previously uncharacterized protein Pf2048.1 has been demonstrated. This protein exhibits less than 20% sequence identity to any protein with known structure and therefore presents a compelling and practical application of our proposed work.

  6. Protein structure validation and identification from unassigned residual dipolar coupling data using 2D-PDPA.

    PubMed

    Fahim, Arjang; Mukhopadhyay, Rishi; Yandle, Ryan; Prestegard, James H; Valafar, Homayoun

    2013-01-01

    More than 90% of protein structures submitted to the PDB each year are homologous to some previously characterized protein structure. The extensive resources that are required for structural characterization of proteins can be justified for the 10% of the novel structures, but not for the remaining 90%. This report presents the 2D-PDPA method, which utilizes unassigned residual dipolar coupling in order to address the economics of structure determination of routine proteins by reducing the data acquisition and processing time. 2D-PDPA has been demonstrated to successfully identify the correct structure of an array of proteins that range from 46 to 445 residues in size from a library of 619 decoy structures by using unassigned simulated RDC data. When using experimental data, 2D-PDPA successfully identified the correct NMR structures from the same library of decoy structures. In addition, the most homologous X-ray structure was also identified as the second best structural candidate. Finally, success of 2D-PDPA in identifying and evaluating the most appropriate structure from a set of computationally predicted structures in the case of a previously uncharacterized protein Pf2048.1 has been demonstrated. This protein exhibits less than 20% sequence identity to any protein with known structure and therefore presents a compelling and practical application of our proposed work. PMID:23973992

  7. Protein Structure Validation and Identification from Unassigned Residual Dipolar Coupling Data Using 2D-PDPA

    PubMed Central

    Fahim, Arjang; Mukhopadhyay, Rishi; Yandle, Ryan; Prestegard, James H.; Valafar, Homayoun

    2014-01-01

    More than 90% of protein structures submitted to the PDB each year are homologous to some previously characterized protein structure. The extensive resources that are required for structural characterization of proteins can be justified for the 10% of the novel structures, but not for the remaining 90%. This report presents the 2D-PDPA method, which utilizes unassigned residual dipolar coupling in order to address the economics of structure determination of routine proteins by reducing the data acquisition and processing time. 2D-PDPA has been demonstrated to successfully identify the correct structure of an array of proteins that range from 46 to 445 residues in size from a library of 619 decoy structures by using unassigned simulated RDC data. When using experimental data, 2D-PDPA successfully identified the correct NMR structures from the same library of decoy structures. In addition, the most homologous X-ray structure was also identified as the second best structural candidate. Finally, success of 2D-PDPA in identifying and evaluating the most appropriate structure from a set of computationally predicted structures in the case of a previously uncharacterized protein Pf2048.1 has been demonstrated. This protein exhibits less than 20% sequence identity to any protein with known structure and therefore presents a compelling and practical application of our proposed work. PMID:23973992

  8. An interpolating 2D pixel readout structure for synchrotron X-ray diffraction in protein crystallography

    NASA Astrophysics Data System (ADS)

    Besch, H. J.; Junk, M.; Meißner, W.; Sarvestani, A.; Stiehler, R.; Walenta, A. H.

    1997-02-01

    The high rates available now at synchrotron beam lines ask for detectors allowing online measurements with good spatial resolution and a precise intensity measurement. For this purpose gaseous detectors operating in the single photon counting mode are well suited. An interpolating 2D pixel readout structure will be presented. It has been tested as backplane of a MSGC or a CAT-detector (recently developed by the group of M. Lemonnier at LURE), and it operates on the principle of resistive charge partition, allowing asynchronous readout. A resolution of 200 μm is reached. Under similar conditions the energy resolution from the signals of the readout structure presented is nearly the same as that of standard readout. In combination with a CAT an energy resolution of 20% is reached. A prototype of 64 channels with a sensitive area of 14 mm × 14 mm was tested at the synchrotron at LURE (Orsay). Diffraction patterns from a collagenase protein crystal were measured and rocking curves were obtained with an angular resolution of 1.5 × 10 -5.

  9. Band Engineering by Controlling vdW Epitaxy Growth Mode in 2D Gallium Chalcogenides.

    PubMed

    Cai, Hui; Soignard, Emmanuel; Ataca, Can; Chen, Bin; Ko, Changhyun; Aoki, Toshihiro; Pant, Anupum; Meng, Xiuqing; Yang, Shengxue; Grossman, Jeffrey; Ogletree, Frank D; Tongay, Sefaattin

    2016-09-01

    Atomically thin quasi-2D GaSe flakes are synthesized via van der Waals (vdW) epitaxy on a polar Si (111) surface. The bandgap is continuously tuned from its commonly accepted value at 620 down to the 700 nm range, only attained previously by alloying Te into GaSe (GaSex Te1- x ). This is accomplished by manipulating various vdW epitaxy kinetic factors, which allows the choice bet ween screw-dislocation-driven and layer-bylayer growth, and the design of different morphologies with different material-substrate interaction (strain) energies. PMID:27271214

  10. Elucidating the origin of spurious modes in aluminum nitride microresonators using a 2-D finite-element model.

    PubMed

    Branch, Darren W; Wojciechowski, Kenneth E; Olsson, Roy H

    2014-05-01

    In this work, an approach has been developed to predict the location of large spurious modes in the resonant response of aluminum nitride (AlN) microelectromechanical systems (MEMS) resonators over a wide range of desired operating frequencies. This addresses significant challenges in the design of more complex AlN devices, namely the prediction and elimination of spurious modes in the resonance response. Using the finite element method (FEM), the dispersion curves at wavelengths ranging from 8 to 20 μm were computed. It was determined that the velocities of symmetric Lamb (S0) and high-order antisymmetric (A) modes overlap at specific wavelengths. A 2-D FEM analysis showed that both the S0 and higher order A modes are mutually excited at a common operating wavelength. From this analysis, the coupling-of-modes (COM) parameters were extracted and used to compute the P-matrix and S-parameters using a 6-port transmission matrix. The P-matrix simulation was able to predict the electrical response of the S0 and nearby spurious modes. This work identified specific wavelength regions where COM has limited accuracy because of mode conversion. In these regions, the reflection (κ(p)) and transduction (ζ(p)) parameters change rapidly.

  11. Topological evolutionary computing in the optimal design of 2D and 3D structures

    NASA Astrophysics Data System (ADS)

    Burczynski, T.; Poteralski, A.; Szczepanik, M.

    2007-10-01

    An application of evolutionary algorithms and the finite-element method to the topology optimization of 2D structures (plane stress, bending plates, and shells) and 3D structures is described. The basis of the topological evolutionary optimization is the direct control of the density material distribution (or thickness for 2D structures) by the evolutionary algorithm. The structures are optimized for stress, mass, and compliance criteria. The numerical examples demonstrate that this method is an effective technique for solving problems in computer-aided optimal design.

  12. Laser fabrication of 2D and 3D metal nanoparticle structures and arrays.

    PubMed

    Kuznetsov, A I; Kiyan, R; Chichkov, B N

    2010-09-27

    A novel method for fabrication of 2D and 3D metal nanoparticle structures and arrays is proposed. This technique is based on laser-induced transfer of molten metal nanodroplets from thin metal films. Metal nanoparticles are produced by solidification of these nanodroplets. The size of the transferred nanoparticles can be controllably changed in the range from 180 nm to 1500 nm. Several examples of complex 2D and 3D microstructures generated form gold nanoparticles are demonstrated. PMID:20941016

  13. A series of 2D metal-quinolone complexes: Syntheses, structures, and physical properties

    SciTech Connect

    He, Jiang-Hong; Xiao, Dong-Rong; Chen, Hai-Yan; Sun, Dian-Zhen; Yan, Shi-Wei; Wang, Xin; Ye, Zhong-Li; Luo, Qun-Li; Wang, En-Bo

    2013-02-15

    Six novel 2D metal-quinolone complexes, namely [Cd(cfH)(bpdc)]{center_dot}H{sub 2}O (1), [M(norfH)(bpdc)]{center_dot}H{sub 2}O (M=Cd (2) and Mn (3)), [Mn{sub 2}(cfH)(odpa)(H{sub 2}O){sub 3}]{center_dot}0.5H{sub 2}O (4), [Co{sub 2}(norfH)(bpta)({mu}{sub 2}-H{sub 2}O)(H{sub 2}O){sub 2}]{center_dot}H{sub 2}O (5) and [Co{sub 3}(saraH){sub 2}(Hbpta){sub 2}(H{sub 2}O){sub 4}]{center_dot}9H{sub 2}O (6) (cfH=ciprofloxacin, norfH=norfloxacin, saraH=sarafloxacin, bpdc=4,4 Prime -biphenyldicarboxylate, odpa=4,4 Prime -oxydiphthalate, bpta=3,3 Prime ,4,4 Prime -biphenyltetracarboxylate) have been synthesized and characterized. Compounds 1-3 consist of 2D arm-shaped layers based on the 1D {l_brace}M(COO){r_brace}{sub n}{sup n+} chains. Compounds 4 and 5 display 2D structures based on tetranuclear manganese or cobalt clusters with (3,6)-connected kgd topology. Compound 6 exhibits a 2D bilayer structure, which represents the first example of metal-quinolone complexes with 2D bilayer structure. By inspection of the structures of 1-6, it is believed that the long aromatic polycarboxylate ligands are important for the formation of 2D metal-quinolone complexes. The magnetic properties of compounds 3-6 was studied, indicating the existence of antiferromagnetic interactions. Furthermore, the luminescent properties of compounds 1-2 are discussed. - Graphical abstract: Six novel 2D metal-quinolone complexes have been prepared by self-assemblies of the quinolones and metal salts in the presence of long aromatic polycarboxylates. Highlights: Black-Right-Pointing-Pointer Compounds 1-3 consist of novel 2D arm-shaped layers based on the 1D {l_brace}M(COO){r_brace}{sub n}{sup n+} chains. Black-Right-Pointing-Pointer Compounds 4 and 5 are two novel 2D layers based on tetranuclear Mn or Co clusters with kgd topology. Black-Right-Pointing-Pointer Compound 6 is the first example of metal-quinolone complexes with 2D bilayer structure. Black-Right-Pointing-Pointer Compounds 1-6 represent six unusual

  14. Super-radiant plasmon mode is more efficient for SERS than the sub-radiant mode in highly packed 2D gold nanocube arrays

    SciTech Connect

    Mahmoud, Mahmoud A.

    2015-08-21

    The field coupling in highly packed plasmonic nanoparticle arrays is not localized due to the energy transport via the sub-radiant plasmon modes, which is formed in addition to the regular super-radiant plasmon mode. Unlike the sub-radiant mode, the plasmon field of the super-radiant mode cannot extend over long distances since it decays radiatively with a shorter lifetime. The coupling of the plasmon fields of gold nanocubes (AuNCs) when organized into highly packed 2D arrays was examined experimentally. Multiple plasmon resonance optical peaks are observed for the AuNC arrays and are compared to those calculated using the discrete dipole approximation. The calculated electromagnetic plasmon fields of the arrays displayed high field intensity for the nanocubes located in the center of the arrays for the lower energy super-radiant mode, while the higher energy sub-radiant plasmon mode displayed high field intensity at the edges of the arrays. The Raman signal enhancement by the super-radiant plasmon mode was found to be one hundred fold greater than that by sub-radiant plasmon mode because the super-radiant mode has higher scattering and stronger plasmon field intensity relative to the sub-radiant mode.

  15. Super-radiant plasmon mode is more efficient for SERS than the sub-radiant mode in highly packed 2D gold nanocube arrays.

    PubMed

    Mahmoud, Mahmoud A

    2015-08-21

    The field coupling in highly packed plasmonic nanoparticle arrays is not localized due to the energy transport via the sub-radiant plasmon modes, which is formed in addition to the regular super-radiant plasmon mode. Unlike the sub-radiant mode, the plasmon field of the super-radiant mode cannot extend over long distances since it decays radiatively with a shorter lifetime. The coupling of the plasmon fields of gold nanocubes (AuNCs) when organized into highly packed 2D arrays was examined experimentally. Multiple plasmon resonance optical peaks are observed for the AuNC arrays and are compared to those calculated using the discrete dipole approximation. The calculated electromagnetic plasmon fields of the arrays displayed high field intensity for the nanocubes located in the center of the arrays for the lower energy super-radiant mode, while the higher energy sub-radiant plasmon mode displayed high field intensity at the edges of the arrays. The Raman signal enhancement by the super-radiant plasmon mode was found to be one hundred fold greater than that by sub-radiant plasmon mode because the super-radiant mode has higher scattering and stronger plasmon field intensity relative to the sub-radiant mode.

  16. Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene.

    PubMed

    Sun, Yi-Yang; Zhang, Shengbai

    2016-07-14

    Bulk black phosphorus has two optical phonon modes labeled as Ag (2) and B2u, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. Here, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B2u and Ag (2) modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B2u-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy. PMID:27421389

  17. Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene

    NASA Astrophysics Data System (ADS)

    Sun, Yi-Yang; Zhang, Shengbai

    2016-07-01

    Bulk black phosphorus has two optical phonon modes labeled as Ag2 and B2u, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. Here, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B2u and Ag2 modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B2u-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy.

  18. Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene.

    PubMed

    Sun, Yi-Yang; Zhang, Shengbai

    2016-07-14

    Bulk black phosphorus has two optical phonon modes labeled as Ag (2) and B2u, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. Here, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B2u and Ag (2) modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B2u-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy.

  19. A transputer-based list mode parallel system for digital radiography with 2D silicon detectors

    SciTech Connect

    Conti, M.; Russo, P.; Scarlatella, A. . Dipt. di Scienze Fisiche and INFN); Del Guerra, A. . Dipt. di Fisica and INFN); Mazzeo, A.; Mazzocca, N.; Russo, S. . Dipt. di Informatica e Sistemistica)

    1993-08-01

    The authors believe that a dedicated parallel computer system can represent an effective and flexible approach to the problem of list mode acquisition and reconstruction of digital radiographic images obtained with a double-sided silicon microstrip detector. They present a Transputer-based implementation of a parallel system for the data acquisition and image reconstruction from a silicon crystal with 200[mu]m read-out pitch. They are currently developing a prototype of the system connected to a detector with a 10mm[sup 2] sensitive area.

  20. The ideal tearing mode: 2D MHD simulations in the linear and nonlinear regimes

    NASA Astrophysics Data System (ADS)

    Landi, Simone; Del Zanna, Luca; Pucci, Fulvia; Velli, Marco; Papini, Emanuele

    2015-04-01

    We present compressible, resistive MHD numerical simulations of the linear and nonlinear evolution of the tearing instability, for both Harris sheet and force-free initial equilibrium configurations. We analyze the behavior of a current sheet with aspect ratio S1/3, where S is the Lundquist number. This scaling has been recently recognized to be the threshold for fast reconnection occurring on the ideal Alfvenic timescale, with a maximum growth rate that becomes asymptotically independent on S. Our simulations clearly confirm that the tearing instability maximum growth rate and the full dispersion relation are exactly those predicted by the linear theory, at least for the values of S explored here. In the nonlinear stage, we notice the rapid onset and subsequent coalescence of plasmoids, as observed in previous simulations of the Sweet-Parker reconnection scenario. These findings strongly support the idea that in a fully dynamic regime, as soon as current sheets develop and reach the critical threshold in their aspect ratio of S1/3 (occurring well before the Sweet-Parker configuration is able to form), the tearing mode is able to trigger fast reconnection and plasmoids formation on Alfvenic timescales, as required to explain the violent flare activity often observed in solar and astrophysical plasmas.

  1. 2D and 3D GPR imaging of structural ceilings in historic and existing constructions

    NASA Astrophysics Data System (ADS)

    Colla, Camilla

    2014-05-01

    GPR applications in civil engineering are to date quite diversified. With respect to civil constructions and monumental buildings, detection of voids, cavities, layering in structural elements, variation of geometry, of moisture content, of materials, areas of decay, defects, cracks have been reported in timber, concrete and masonry elements. Nonetheless, many more fields of investigation remain unexplored. This contribution gives an account of a variety of examples of structural ceilings investigation by GPR radar in reflection mode, either as 2D or 3D data acquisition and visualisation. Ceilings have a pre-eminent role in buildings as they contribute to a good structural behaviour of the construction. Primarily, the following functions can be listed for ceilings: a) they carry vertical dead and live loads on floors and distribute such loads to the vertical walls; b) they oppose to external horizontal forces such as wind loads and earthquakes helping to transfer such forces from the loaded element to the other walls; c) they contribute to create the box skeleton and behaviour of a building, connecting the different load bearing walls and reducing the slenderness and flexural instability of such walls. Therefore, knowing how ceilings are made in specific buildings is of paramount importance for architects and structural engineers. According to the type of building and age of construction, ceilings may present very different solutions and materials. Moreover, in existing constructions, ceilings may have been substituted, modified or strengthened due to material decay or to change of use of the building. These alterations may often go unrecorded in technical documentation or technical drawings may be unavailable. In many cases, the position, orientation and number of the load carrying elements in ceilings may be hidden or not be in sight, due for example to the presence of false ceilings or to technical plants. GPR radar can constitute a very useful tool for

  2. Energy-filtered Electron Transport Structures for Low-power Low-noise 2-D Electronics

    PubMed Central

    Pan, Xuan; Qiu, Wanzhi; Skafidas, Efstratios

    2016-01-01

    In addition to cryogenic techniques, energy filtering has the potential to achieve high-performance low-noise 2-D electronic systems. Assemblies based on graphene quantum dots (GQDs) have been demonstrated to exhibit interesting transport properties, including resonant tunnelling. In this paper, we investigate GQDs based structures with the goal of producing energy filters for next generation lower-power lower-noise 2-D electronic systems. We evaluate the electron transport properties of the proposed GQD device structures to demonstrate electron energy filtering and the ability to control the position and magnitude of the energy passband by appropriate device dimensioning. We also show that the signal-to-thermal noise ratio performance of the proposed nanoscale device can be modified according to device geometry. The tunability of two-dimensional GQD structures indicates a promising route for the design of electron energy filters to produce low-power and low-noise electronics. PMID:27796343

  3. Amide I'-II' 2D IR spectroscopy provides enhanced protein secondary structural sensitivity.

    PubMed

    Deflores, Lauren P; Ganim, Ziad; Nicodemus, Rebecca A; Tokmakoff, Andrei

    2009-03-11

    We demonstrate how multimode 2D IR spectroscopy of the protein amide I' and II' vibrations can be used to distinguish protein secondary structure. Polarization-dependent amide I'-II' 2D IR experiments on poly-l-lysine in the beta-sheet, alpha-helix, and random coil conformations show that a combination of amide I' and II' diagonal and cross peaks can effectively distinguish between secondary structural content, where amide I' infrared spectroscopy alone cannot. The enhanced sensitivity arises from frequency and amplitude correlations between amide II' and amide I' spectra that reflect the symmetry of secondary structures. 2D IR surfaces are used to parametrize an excitonic model for the amide I'-II' manifold suitable to predict protein amide I'-II' spectra. This model reveals that the dominant vibrational interaction contributing to this sensitivity is a combination of negative amide II'-II' through-bond coupling and amide I'-II' coupling within the peptide unit. The empirically determined amide II'-II' couplings do not significantly vary with secondary structure: -8.5 cm(-1) for the beta sheet, -8.7 cm(-1) for the alpha helix, and -5 cm(-1) for the coil.

  4. A deformed shape monitoring model for building structures based on a 2D laser scanner.

    PubMed

    Choi, Se Woon; Kim, Bub Ryur; Lee, Hong Min; Kim, Yousok; Park, Hyo Seon

    2013-01-01

    High-rise buildings subjected to lateral loads such as wind and earthquake loads must be checked not to exceed the limits on the maximum lateral displacement or the maximum inter-story drift ratios. In this paper, a sensing model for deformed shapes of a building structure in motion is presented. The deformed shape sensing model based on a 2D scanner consists of five modules: (1) module for acquiring coordinate information of a point in a building; (2) module for coordinate transformation and data arrangement for generation of time history of the point; (3) module for smoothing by adjacent averaging technique; (4) module for generation of the displacement history for each story and deformed shape of a building, and (5) module for evaluation of the serviceability of a building. The feasibility of the sensing model based on a 2D laser scanner is tested through free vibration tests of a three-story steel frame structure with a relatively high slenderness ratio of 5.0. Free vibration responses measured from both laser displacement sensors and a 2D laser scanner are compared. In the experimentation, the deformed shapes were obtained from three different methods: the model based on the 2D laser scanner, the direct measurement based on laser displacement sensors, and the numerical method using acceleration data and the displacements from GPS. As a result, it is confirmed that the deformed shape measurement model based on a 2D laser scanner can be a promising alternative for high-rise buildings where installation of laser displacement sensors is impossible.

  5. The influence of pressure on the structure of a 2D uranium(VI) carboxyphosphonoate compound

    SciTech Connect

    Spencer, Elinor C.; Ross, Nancy L.; Surbella, Robert G.; Cahill, Christopher L.

    2014-10-15

    We report the first quantitative analysis of the structural evolution of a uranyl bearing coordination polymer in response to pressure. The material that is central to this study, (UO{sub 2})(O{sub 3}PCH{sub 2}CO{sub 2}H) (1), is constructed from rigid 2D inorganic layers comprising edge sharing UO{sub 7} pentagonal bipyramids cross-linked by [PO{sub 3}(COOH)]{sup 2−} anions. Strong hydrogen bonding interactions exist between the pendent carboxylic acid groups on adjacent layers. Under pressure, 1 exhibits compressional behaviour primarily in the direction perpendicular to the inorganic layers, which is aided by a reduction in the interlayer distance and shifting of the layers with respect to each other. The bulk modulus for the 2D compound 1 is unexpectedly high [18.1(1) GPa] and is within the range reported for 3D CPs assembled from Zn{sup II} cations and inflexible imidazolate anions, and is at the lower end of the range of moduli observed for aluminosilicate zeolites (19–59 GPa). - Graphical Abstract: The compression mechanism and elastic constants for a 2D Uranium(VI) carboxyphosphonoate compound are reported. - Highlights: • The response to pressure of a uranium carboxyphosphonoate compound has been studied. • High-pressure single-crystal XRD data for this 2D uranium compound were collected. • Elastic constants for this material have been determined. • The compression mechanism for the compound has been elucidated.

  6. Photo-electroactive ternary chalcogenido-indate-stannates with a unique 2-D porous structure.

    PubMed

    Wu, Jing; Pu, Ya-Yang; Zhao, Xiao-Wei; Qian, Li-Wen; Bian, Guo-Qing; Zhu, Qin-Yu; Dai, Jie

    2015-03-14

    A lot of ternary In-Sb-Q (Q = S, Se) chalcogenido-metalates with amines or complex cations have been recently reported for their diverse structures, however, such a type of In-Sn-Q chalcogenido-metalate has been rarely announced. Herein, we report a series of 2-D In-Sn-Q compounds prepared using a metal-phenanthroline cationic template, [M(Phen)3](In2Sn2Q8)·(amine)·nH2O (M = Ni(II), Fe(II) or Co(II); amine = cyclohexylamine (Cha) or 1,6-diaminohexane (Dah); Q = S or Se). Their anions are isostructural and a 2-D porous network with large 16-tetrahedron-rings. The 2-D network joint of In-Sn-Q is a (In/Sn)3Q3 six-membered ring, which is different from the Sn3Q4 pseudosemicube of most 2-D Sn-Q binary compounds. The materials exhibit photocurrent response properties measured using a photo-electrochemical cell. The result shows that (1) the selenides exhibit more intense photocurrents than the sulfides and (2) the current intensity is related to the metal-phenanthroline cations. PMID:25653182

  7. Free-standing silicene obtained by cooling from 2D liquid Si: structure and thermodynamic properties

    NASA Astrophysics Data System (ADS)

    Van Hoang, Vo; Thi Cam Mi, Huynh

    2014-12-01

    The structure and various thermodynamic properties of free-standing silicene have been studied by computer simulation. Models are obtained by cooling from buckling two-dimensional (2D) liquid Si via molecular dynamics (MD) simulation with Stillinger-Weber interatomic potential. The temperature dependence of total energy, heat capacity, mean ring size and mean coordination number shows that silicenization of 2D liquid Si exhibits a first-order-like behavior. The evolution of radial distribution function upon cooling from the melt also shows that solidification occurs in the system. The final configuration of silicene is analyzed via coordination, bond-angle, interatomic distance and ring distributions or distribution of buckling in the system. 2D visualization of atomic configurations clearly demonstrated that silicene obtained ‘naturally’ by cooling from the melt exhibits various structural previously unreported behaviors. We find the formation of polycrystalline silicene with clear grain boundaries containing various defects including various vacancies, Stone-Wales defects or skew rings and multimembered rings unlike those proposed in the literature. However, atoms in the obtained silicene are mostly involved in six-fold rings, forming a buckling honeycomb structure like that found in practice. We find that buckling is not unique for all atoms in the models although the majority of atoms reveal buckling of the most stable low-buckling silicene found in the literature. The buckling distribution is broad and symmetric. Our comprehensive MD simulation of a relatively large silicene model containing 104 atoms and obtained ‘naturally’ by cooling from the melt provides original insights into the structure and thermodynamics of this important 2D material.

  8. Hydrogen-bond-assisted "gold cold fusion" for fabrication of 2D web structures.

    PubMed

    Mandal, Saikat; Shundo, Atsuomi; Acharya, Somobrata; Hill, Jonathan P; Ji, Qingmin; Ariga, Katsuhiko

    2009-07-01

    Keeping their cool: Fabrication of a 2D weblike nanonetwork of gold was successfully demonstrated through a two-step procedure including complexation of gold precursors to a weblike supramolecular assembly of surfactant followed by in situ reduction of the precursors to gold. Molecular assemblies stabilized by hydrogen bonding provided a sound template, leading to the highly integrated structure of gold through room-temperature (cold) nanostructure fusion.

  9. Membrane proteins: functional and structural studies using reconstituted proteoliposomes and 2-D crystals.

    PubMed

    Rigaud, J-L

    2002-07-01

    Reconstitution of membrane proteins into lipid bilayers is a powerful tool to analyze functional as well as structural areas of membrane protein research. First, the proper incorporation of a purified membrane protein into closed lipid vesicles, to produce proteoliposomes, allows the investigation of transport and/or catalytic properties of any membrane protein without interference by other membrane components. Second, the incorporation of a large amount of membrane proteins into lipid bilayers to grow crystals confined to two dimensions has recently opened a new way to solve their structure at high resolution using electron crystallography. However, reconstitution of membrane proteins into functional proteoliposomes or 2-D crystallization has been an empirical domain, which has been viewed for a long time more like "black magic" than science. Nevertheless, in the last ten years, important progress has been made in acquiring knowledge of lipid-protein-detergent interactions and has permitted to build upon a set of basic principles that has limited the empirical approach of reconstitution experiments. Reconstitution strategies have been improved and new strategies have been developed, facilitating the success rate of proteoliposome formation and 2-D crystallization. This review deals with the various strategies available to obtain proteoliposomes and 2-D crystals from detergent-solubilized proteins. It gives an overview of the methods that have been applied, which may be of help for reconstituting more proteins into lipid bilayers in a form suitable for functional studies at the molecular level and for high-resolution structural analysis.

  10. Locally adaptive 2D-3D registration using vascular structure model for liver catheterization.

    PubMed

    Kim, Jihye; Lee, Jeongjin; Chung, Jin Wook; Shin, Yeong-Gil

    2016-03-01

    Two-dimensional-three-dimensional (2D-3D) registration between intra-operative 2D digital subtraction angiography (DSA) and pre-operative 3D computed tomography angiography (CTA) can be used for roadmapping purposes. However, through the projection of 3D vessels, incorrect intersections and overlaps between vessels are produced because of the complex vascular structure, which makes it difficult to obtain the correct solution of 2D-3D registration. To overcome these problems, we propose a registration method that selects a suitable part of a 3D vascular structure for a given DSA image and finds the optimized solution to the partial 3D structure. The proposed algorithm can reduce the registration errors because it restricts the range of the 3D vascular structure for the registration by using only the relevant 3D vessels with the given DSA. To search for the appropriate 3D partial structure, we first construct a tree model of the 3D vascular structure and divide it into several subtrees in accordance with the connectivity. Then, the best matched subtree with the given DSA image is selected using the results from the coarse registration between each subtree and the vessels in the DSA image. Finally, a fine registration is conducted to minimize the difference between the selected subtree and the vessels of the DSA image. In experimental results obtained using 10 clinical datasets, the average distance errors in the case of the proposed method were 2.34±1.94mm. The proposed algorithm converges faster and produces more correct results than the conventional method in evaluations on patient datasets.

  11. Locally adaptive 2D-3D registration using vascular structure model for liver catheterization.

    PubMed

    Kim, Jihye; Lee, Jeongjin; Chung, Jin Wook; Shin, Yeong-Gil

    2016-03-01

    Two-dimensional-three-dimensional (2D-3D) registration between intra-operative 2D digital subtraction angiography (DSA) and pre-operative 3D computed tomography angiography (CTA) can be used for roadmapping purposes. However, through the projection of 3D vessels, incorrect intersections and overlaps between vessels are produced because of the complex vascular structure, which makes it difficult to obtain the correct solution of 2D-3D registration. To overcome these problems, we propose a registration method that selects a suitable part of a 3D vascular structure for a given DSA image and finds the optimized solution to the partial 3D structure. The proposed algorithm can reduce the registration errors because it restricts the range of the 3D vascular structure for the registration by using only the relevant 3D vessels with the given DSA. To search for the appropriate 3D partial structure, we first construct a tree model of the 3D vascular structure and divide it into several subtrees in accordance with the connectivity. Then, the best matched subtree with the given DSA image is selected using the results from the coarse registration between each subtree and the vessels in the DSA image. Finally, a fine registration is conducted to minimize the difference between the selected subtree and the vessels of the DSA image. In experimental results obtained using 10 clinical datasets, the average distance errors in the case of the proposed method were 2.34±1.94mm. The proposed algorithm converges faster and produces more correct results than the conventional method in evaluations on patient datasets. PMID:26824922

  12. Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers.

    PubMed

    Zhang, Cunzhi; Zhang, Shunhong; Wang, Qian

    2016-01-01

    Currently, the available algorithms for unbiased structure searches are primarily atom-based, where atoms are manipulated as the elementary units, and energy is used as the target function without any restrictions on the bonding of atoms. In fact, in many cases such as nanostructure-assembled materials, the structural units are nanoclusters. We report a study of a bonding-restricted structure search method based on the particle swarm optimization (PSO) for finding the stable structures of two-dimensional (2D) materials containing dispersed C2 dimers rather than individual C atoms. The C2 dimer can be considered as a prototype of nanoclusters. Taking Si-C, B-C and Ti-C systems as test cases, our method combined with density functional theory and phonon calculations uncover new ground state geometrical structures for SiC2, Si2C2, BC2, B2C2, TiC2, and Ti2C2 sheets and their low-lying energy allotropes, as well as their electronic structures. Equally important, this method can be applied to other complex systems even containing f elements and other molecular dimers such as S2, N2, B2 and Si2, where the complex orbital orientations require extensive search for finding the optimal orientations to maximize the bonding with the dimers, predicting new 2D materials beyond MXenes (a family of transition metal carbides or nitrides) and dichalcogenide monolayers. PMID:27403589

  13. Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers

    PubMed Central

    Zhang, Cunzhi; Zhang, Shunhong; Wang, Qian

    2016-01-01

    Currently, the available algorithms for unbiased structure searches are primarily atom-based, where atoms are manipulated as the elementary units, and energy is used as the target function without any restrictions on the bonding of atoms. In fact, in many cases such as nanostructure-assembled materials, the structural units are nanoclusters. We report a study of a bonding-restricted structure search method based on the particle swarm optimization (PSO) for finding the stable structures of two-dimensional (2D) materials containing dispersed C2 dimers rather than individual C atoms. The C2 dimer can be considered as a prototype of nanoclusters. Taking Si-C, B-C and Ti-C systems as test cases, our method combined with density functional theory and phonon calculations uncover new ground state geometrical structures for SiC2, Si2C2, BC2, B2C2, TiC2, and Ti2C2 sheets and their low-lying energy allotropes, as well as their electronic structures. Equally important, this method can be applied to other complex systems even containing f elements and other molecular dimers such as S2, N2, B2 and Si2, where the complex orbital orientations require extensive search for finding the optimal orientations to maximize the bonding with the dimers, predicting new 2D materials beyond MXenes (a family of transition metal carbides or nitrides) and dichalcogenide monolayers. PMID:27403589

  14. Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers.

    PubMed

    Zhang, Cunzhi; Zhang, Shunhong; Wang, Qian

    2016-07-12

    Currently, the available algorithms for unbiased structure searches are primarily atom-based, where atoms are manipulated as the elementary units, and energy is used as the target function without any restrictions on the bonding of atoms. In fact, in many cases such as nanostructure-assembled materials, the structural units are nanoclusters. We report a study of a bonding-restricted structure search method based on the particle swarm optimization (PSO) for finding the stable structures of two-dimensional (2D) materials containing dispersed C2 dimers rather than individual C atoms. The C2 dimer can be considered as a prototype of nanoclusters. Taking Si-C, B-C and Ti-C systems as test cases, our method combined with density functional theory and phonon calculations uncover new ground state geometrical structures for SiC2, Si2C2, BC2, B2C2, TiC2, and Ti2C2 sheets and their low-lying energy allotropes, as well as their electronic structures. Equally important, this method can be applied to other complex systems even containing f elements and other molecular dimers such as S2, N2, B2 and Si2, where the complex orbital orientations require extensive search for finding the optimal orientations to maximize the bonding with the dimers, predicting new 2D materials beyond MXenes (a family of transition metal carbides or nitrides) and dichalcogenide monolayers.

  15. Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers

    NASA Astrophysics Data System (ADS)

    Zhang, Cunzhi; Zhang, Shunhong; Wang, Qian

    2016-07-01

    Currently, the available algorithms for unbiased structure searches are primarily atom-based, where atoms are manipulated as the elementary units, and energy is used as the target function without any restrictions on the bonding of atoms. In fact, in many cases such as nanostructure-assembled materials, the structural units are nanoclusters. We report a study of a bonding-restricted structure search method based on the particle swarm optimization (PSO) for finding the stable structures of two-dimensional (2D) materials containing dispersed C2 dimers rather than individual C atoms. The C2 dimer can be considered as a prototype of nanoclusters. Taking Si-C, B-C and Ti-C systems as test cases, our method combined with density functional theory and phonon calculations uncover new ground state geometrical structures for SiC2, Si2C2, BC2, B2C2, TiC2, and Ti2C2 sheets and their low-lying energy allotropes, as well as their electronic structures. Equally important, this method can be applied to other complex systems even containing f elements and other molecular dimers such as S2, N2, B2 and Si2, where the complex orbital orientations require extensive search for finding the optimal orientations to maximize the bonding with the dimers, predicting new 2D materials beyond MXenes (a family of transition metal carbides or nitrides) and dichalcogenide monolayers.

  16. 2D-CELL: image processing software for extraction and analysis of 2-dimensional cellular structures

    NASA Astrophysics Data System (ADS)

    Righetti, F.; Telley, H.; Leibling, Th. M.; Mocellin, A.

    1992-01-01

    2D-CELL is a software package for the processing and analyzing of photographic images of cellular structures in a largely interactive way. Starting from a binary digitized image, the programs extract the line network (skeleton) of the structure and determine the graph representation that best models it. Provision is made for manually correcting defects such as incorrect node positions or dangling bonds. Then a suitable algorithm retrieves polygonal contours which define individual cells — local boundary curvatures are neglected for simplicity. Using elementary analytical geometry relations, a range of metric and topological parameters describing the population are then computed, organized into statistical distributions and graphically displayed.

  17. Recent Advances In 2D-Band Structure Imaging By k-PEEM and Prospects For Technological Materials

    NASA Astrophysics Data System (ADS)

    Mathieu, C.; Renault, O.; Rotella, H.; Barrett, N.; Chabli, A.

    2011-11-01

    The imaging of surfaces using the PhotoElectron Emission Microscopy (PEEM) technique has recently received considerable interest, mainly thanks to the use of high brilliance synchrotron radiation which facilitates the study of surface properties and chemical selectivity. By inserting a transfer lens in the optical column of a high transmission and full energy-filtering PEEM, it is possible to image the back focal plane, named k-PEEM imaging mode. Hence, the corresponding image shows the angular distribution of the emitted photoelectrons for a given kinetic energy. By varying the kinetic energy, the complete energy filtering provides full 2D cuts of the band structure in reciprocal space. In this paper, we present the principles and the capabilities of this new imaging mode, and compare it to the standard ARPES technique. Then, we present results obtained on a model sample: Ag(100), and on a technological sample, epitaxial graphene on SiC(0001), highlighting the potential of this new imaging mode for the spatially resolved characterization of the electronic structure of monocrystalline materials in devices.

  18. pH-induced structural changes of ovalbumin studied by 2D correlation IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Kang, Daehoon; Ryu, Soo Ryeon; Park, Yeonju; Czarnik-Matusewicz, Bogusława; Jung, Young Mee

    2014-07-01

    The secondary structural changes of pH-induced ovalbumin during the transition from native state into intermediate state were studied with the use of 2D correlation spectroscopy and principal component analysis. 2D correlation spectra constructed from the pH-dependent IR spectra of ovalbumin solution revealed the following scenario of the intensity changes with pH decrease. When pH decreased from 5.5 and 3.6 intensity of components attributed to the β-turns, the α-helical elements, and native β-sheets increased. It was caused by protonation induced changes in environment of these elements. When the protonation of the acidic groups were finalized the system adopted the intermediate structure. It was accompanied by weak structural changes that mainly included the β-turns and the α-helices. In extreme acidic conditions at pH below pH 2 the intermediate structure was no longer stable and oligomers rich in the β-sheet structure were formed.

  19. LOCA hydroloads calculations with multidimensional nonlinear fluid/structure interaction. Volume 2: STEALTH 2D/WHAMSE 2D single-phse fluid and elastic structure studies. Final report. [PWR

    SciTech Connect

    Chang, F.H.; Santee, G.E. Jr.; Mortensen, G.A.; Brockett, G.F.; Gross, M.B.; Silling, S.A.; Belytschko, T.

    1981-03-01

    This report, the second in a series of reports for RP-1065, describes the second step in the stepwise approach for developing the three-dimensional, nonlinear, fluid/structure interaction methodology to assess the hydroloads on a large PWR during the subcooled portions of a hypothetical LOCA. The second step in the methodology considers enhancements and special modifications to the 2D STEALTH-HYDRO computer program and the 2D WHAMSE computer program. The 2D STEALTH-HYDRO enhancements consist of a fluid-fluid coupling control-volume model and an orifice control-volume model. The enhancements to 2D WHAMSE include elimination of the implicit integration routines, material models, and structural elements not required for the hydroloads application. In addition the logic for coupling the 2D STEALTH-HYDRO computer program to the 2D WHAMSE computer program is discussed.

  20. Synthesis, structure and luminescence property of 2D lanthanide complexes with 3-fluorophthalate and oxalate

    SciTech Connect

    Cha, Yu-E; Li, Xia; Song, Shuang

    2012-12-15

    Complexes [Ln{sub 2}(fpht){sub 2}(ox)(H{sub 2}O){sub 4}]{center_dot}H{sub 2}O (Ln=Sm 1, Eu 2, Tb 3 and Dy 4; fpht=3-fluorophthalate and ox=oxalate) have been synthesized and structurally characterized by single crystal X-ray diffraction. The four complexes possess similar 2D framework structures constructed from Ln-fpht double-stranded helices and ox linkages. Complexes 2 and 3 display the characteristic emission {sup 5}D{sub 0}{yields}{sup 7}F{sub J} (J=0-4) transitions of Eu(III) ion and {sup 5}D{sub 4}{yields}{sup 7}F{sub J} (J=6-3) transitions of Tb(III) ion, respectively. The emission decay curves reveal a monoexponential behavior yielding the lifetime values of 0.266{+-}0.002 ms for 2 and 0.733{+-}0.002 ms for 3. The emission spectrum of 1 shows three weak bands corresponding to the characteristic emission {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 5/2}, {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 7/2} and {sup 4}G{sub 5/2}{yields}{sup 6}H{sub 9/2} transitions of Sm(III) ion. The emission spectrum of 4 displays a broad band centered at 438 nm, which comes from the {pi}{sup Low-Asterisk }-{pi} transition of the ligand. - Graphical abstract: Complexes [Ln{sub 2}(fpht){sub 2}(ox)(H{sub 2}O){sub 4}]{center_dot}H{sub 2}O (fpht=3-fluorophthalate, ox=oxalate) possess 2D structures. Sm(III), Eu(III) and Tb(III) complexes show the characteristic fluorescent emission of the Ln(III). Dy(III) complex displays ligand-based luminescent behavior. Highlights: Black-Right-Pointing-Pointer [Ln{sub 2}(fpht){sub 2}(ox)(H{sub 2}O){sub 4}]{center_dot}H{sub 2}O (fpht=3-fluorophthalate; ox=oxalate) show 2D structures. Black-Right-Pointing-Pointer The 2D structures are constructed from Ln-fpht double-stranded helices and ox linkage. Black-Right-Pointing-Pointer The Sm(III), Eu(III) and Tb(III) complexes show the characteristic emission of the Ln(III) ions. Black-Right-Pointing-Pointer Dy(III) complex displays ligand-based luminescent behavior.

  1. Transverse Strains in Muscle Fascicles during Voluntary Contraction: A 2D Frequency Decomposition of B-Mode Ultrasound Images

    PubMed Central

    Wakeling, James M.

    2014-01-01

    When skeletal muscle fibres shorten, they must increase in their transverse dimensions in order to maintain a constant volume. In pennate muscle, this transverse expansion results in the fibres rotating to greater pennation angle, with a consequent reduction in their contractile velocity in a process known as gearing. Understanding the nature and extent of this transverse expansion is necessary to understand the mechanisms driving the changes in internal geometry of whole muscles during contraction. Current methodologies allow the fascicle lengths, orientations, and curvatures to be quantified, but not the transverse expansion. The purpose of this study was to develop and validate techniques for quantifying transverse strain in skeletal muscle fascicles during contraction from B-mode ultrasound images. Images were acquired from the medial and lateral gastrocnemii during cyclic contractions, enhanced using multiscale vessel enhancement filtering and the spatial frequencies resolved using 2D discrete Fourier transforms. The frequency information was resolved into the fascicle orientations that were validated against manually digitized values. The transverse fascicle strains were calculated from their wavelengths within the images. These methods showed that the transverse strain increases while the longitudinal fascicle length decreases; however, the extent of these strains was smaller than expected. PMID:25328509

  2. The effect of hydrazine intercalation on the structure and capacitance of 2D titanium carbide (MXene).

    PubMed

    Mashtalir, O; Lukatskaya, M R; Kolesnikov, A I; Raymundo-Piñero, E; Naguib, M; Barsoum, M W; Gogotsi, Y

    2016-04-28

    Herein we show that hydrazine intercalation into 2D titanium carbide (Ti3C2-based MXene) results in changes in its surface chemistry by decreasing the amounts of fluorine, OH surface groups and intercalated water. It also creates a pillaring effect between Ti3C2Tx layers pre-opening the structure and improving the accessability to active sites. The hydrazine treated material has demonstrated a greatly improved capacitance of 250 F g(-1) in acidic electrolytes with an excellent cycling ability for electrodes as thick as 75 μm.

  3. Nonlinear soil-structure interaction calculations simulating the SIMQUAKE experiment using STEALTH 2D

    NASA Technical Reports Server (NTRS)

    Tang, H. T.; Hofmann, R.; Yee, G.; Vaughan, D. K.

    1980-01-01

    Transient, nonlinear soil-structure interaction simulations of an Electric Power Research Institute, SIMQUAKE experiment were performed using the large strain, time domain STEALTH 2D code and a cyclic, kinematically hardening cap soil model. Results from the STEALTH simulations were compared to identical simulations performed with the TRANAL code and indicate relatively good agreement between all the STEALTH and TRANAL calculations. The differences that are seen can probably be attributed to: (1) large (STEALTH) vs. small (TRANAL) strain formulation and/or (2) grid discretization differences.

  4. The effect of hydrazine intercalation on the structure and capacitance of 2D titanium carbide (MXene)

    DOE PAGES

    Mashtalir, O.; Lukatskaya, Maria R.; Kolesnikov, Alexander I.; Raymundo-Pinero, E.; Naguib, Michael; Barsoum, M. W.; Gogotsi, Yury G.

    2016-03-25

    Herein we show that hydrazine intercalation into 2D titanium carbide (Ti3C2-based MXene) results in changes in its surface chemistry by decreasing the amounts of fluorine, OH surface groups and intercalated water. It also creates a pillaring effect between Ti3C2Tx layers pre-opening the structure and improving the accessability to active sites. Furthermore, the hydrazine treated material has demonstrated a greatly improved capacitance of 250 F g–1 in acidic electrolytes with an excellent cycling ability for electrodes as thick as 75 μm.

  5. Correlating Structural and Electronic Degrees of Freedom in 2D Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Tung, I.-Cheng; Zhang, Z.; Seyler, K. L.; Jones, A. M.; Clark, G.; Xiao, D.; Laanait, N.; Xu, X.; Wen, H.

    We have conducted a microscopic study of the interplay between structural and electronic degrees of freedom in two-dimensional (2D) transition metal dichalcogenide (TMD) monolayers, multilayers and heterostructures. Using the recently developed full field x-ray reflection interface microscopy with the photoluminescence microscopic probe capability at the Advanced Photon Source, we demonstrated the x-ray reflection imaging of a monolayer 2D material for the first time. The structural variation across an exfoliated WSe2 monolayer is quantified by interlayer spacing relative to the crystal substrate and the smoothness of the layer. This structural information is correlated with the electronic properties of TMDs characterized by the in-situ photoluminescence measurements. This work is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-SC0012509. The use of Advanced Photon Source is supported by U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-06CH11357.

  6. Structure and Dynamics of Asymmetric Poly(styrene-b-1,4-isoprene) Diblock Copolymer under 1D and 2D Nanoconfinement.

    PubMed

    Kipnusu, Wycliffe K; Elmahdy, Mahdy M; Mapesa, Emmanuel U; Zhang, Jianqi; Böhlmann, Winfried; Smilgies, Detlef-M; Papadakis, Christine M; Kremer, Friedrich

    2015-06-17

    The impact of 1- and 2-dimensional (2D) confinement on the structure and dynamics of poly(styrene-b-1,4-isoprene) P(S-b-I) diblock copolymer is investigated by a combination of Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), Grazing-Incidence Small-Angle X-ray Scattering (GISAXS), and Broadband Dielectric Spectroscopy (BDS). 1D confinement is achieved by spin coating the P(S-b-I) to form nanometric thin films on silicon substrates, while in the 2D confinement, the copolymer is infiltrated into cylindrical anodized aluminum oxide (AAO) nanopores. After dissolving the AAO matrix having mean pore diameter of 150 nm, the SEM images of the exposed P(S-b-I) show straight nanorods. For the thin films, GISAXS and AFM reveal hexagonally packed cylinders of PS in a PI matrix. Three dielectrically active relaxation modes assigned to the two segmental modes of the styrene and isoprene blocks and the normal mode of the latter are studied selectively by BDS. The dynamic glass transition, related to the segmental modes of the styrene and isoprene blocks, is independent of the dimensionality and the finite sizes (down to 18 nm) of confinement, but the normal mode is influenced by both factors with 2D geometrical constraints exerting greater impact. This reflects the considerable difference in the length scales on which the two kinds of fluctuations take place. PMID:25660102

  7. Adaptive finite element modeling of direct current resistivity in 2-D generally anisotropic structures

    NASA Astrophysics Data System (ADS)

    Yan, Bo; Li, Yuguo; Liu, Ying

    2016-07-01

    In this paper, we present an adaptive finite element (FE) algorithm for direct current (DC) resistivity modeling in 2-D generally anisotropic conductivity structures. Our algorithm is implemented on an unstructured triangular mesh that readily accommodates complex structures such as topography and dipping layers and so on. We implement a self-adaptive, goal-oriented grid refinement algorithm in which the finite element analysis is performed on a sequence of refined grids. The grid refinement process is guided by an a posteriori error estimator. The problem is formulated in terms of total potentials where mixed boundary conditions are incorporated. This type of boundary condition is superior to the Dirichlet type of conditions and improves numerical accuracy considerably according to model calculations. We have verified the adaptive finite element algorithm using a two-layered earth with azimuthal anisotropy. The FE algorithm with incorporation of mixed boundary conditions achieves high accuracy. The relative error between the numerical and analytical solutions is less than 1% except in the vicinity of the current source location, where the relative error is up to 2.4%. A 2-D anisotropic model is used to demonstrate the effects of anisotropy upon the apparent resistivity in DC soundings.

  8. The effect of hydrazine intercalation on the structure and capacitance of 2D titanium carbide (MXene)

    NASA Astrophysics Data System (ADS)

    Mashtalir, O.; Lukatskaya, M. R.; Kolesnikov, A. I.; Raymundo-Piñero, E.; Naguib, M.; Barsoum, M. W.; Gogotsi, Y.

    2016-04-01

    Herein we show that hydrazine intercalation into 2D titanium carbide (Ti3C2-based MXene) results in changes in its surface chemistry by decreasing the amounts of fluorine, OH surface groups and intercalated water. It also creates a pillaring effect between Ti3C2Tx layers pre-opening the structure and improving the accessability to active sites. The hydrazine treated material has demonstrated a greatly improved capacitance of 250 F g-1 in acidic electrolytes with an excellent cycling ability for electrodes as thick as 75 μm.Herein we show that hydrazine intercalation into 2D titanium carbide (Ti3C2-based MXene) results in changes in its surface chemistry by decreasing the amounts of fluorine, OH surface groups and intercalated water. It also creates a pillaring effect between Ti3C2Tx layers pre-opening the structure and improving the accessability to active sites. The hydrazine treated material has demonstrated a greatly improved capacitance of 250 F g-1 in acidic electrolytes with an excellent cycling ability for electrodes as thick as 75 μm. Electronic supplementary information (ESI) available: Characterization methods, additional XRD patterns (Fig. S1) and INS spectra (Fig. S2-S4). See DOI: 10.1039/c6nr01462c

  9. Bifurcations of edge states—topologically protected and non-protected—in continuous 2D honeycomb structures

    NASA Astrophysics Data System (ADS)

    Fefferman, C. L.; Lee-Thorp, J. P.; Weinstein, M. I.

    2016-03-01

    Edge states are time-harmonic solutions to energy-conserving wave equations, which are propagating parallel to a line-defect or ‘edge’ and are localized transverse to it. This paper summarizes and extends the authors’ work on the bifurcation of topologically protected edge states in continuous two-dimensional (2D) honeycomb structures. We consider a family of Schrödinger Hamiltonians consisting of a bulk honeycomb potential and a perturbing edge potential. The edge potential interpolates between two different periodic structures via a domain wall. We begin by reviewing our recent bifurcation theory of edge states for continuous 2D honeycomb structures (http://arxiv.org/abs/1506.06111). The topologically protected edge state bifurcation is seeded by the zero-energy eigenstate of a one-dimensional Dirac operator. We contrast these protected bifurcations with (more common) non-protected bifurcations from spectral band edges, which are induced by bound states of an effective Schrödinger operator. Numerical simulations for honeycomb structures of varying contrasts and ‘rational edges’ (zigzag, armchair and others), support the following scenario: (a) for low contrast, under a sign condition on a distinguished Fourier coefficient of the bulk honeycomb potential, there exist topologically protected edge states localized transverse to zigzag edges. Otherwise, and for general edges, we expect long lived edge quasi-modes which slowly leak energy into the bulk. (b) For an arbitrary rational edge, there is a threshold in the medium-contrast (depending on the choice of edge) above which there exist topologically protected edge states. In the special case of the armchair edge, there are two families of protected edge states; for each parallel quasimomentum (the quantum number associated with translation invariance) there are edge states which propagate in opposite directions along the armchair edge.

  10. Local electronic structures and 2D topological phase transition of ultrathin Sb films

    NASA Astrophysics Data System (ADS)

    Kim, Sunghwan; Jin, Kyung-Hwan; Park, Joonbum; Kim, Jun Sung; Jhi, Seung-Hoon; Yeom, Han Woong

    We investigate local electronic structures of ultrathin Sb islands and their edges grown on Bi2Te2Se by scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT) calculations. The Sb islands of various thickness are grown with atomically well ordered edge structure over the 3 bilayers (BL). On the surfaces and edges of these islands, we clearly resolve edge-localized electronic states by STS measurements, which depend on the thickness. The DFT calculations identify that the strongly localized edge states of 4 and 5 BL films correspond to a quantum spin Hall (QSH) states while the edge states of 3 BL are trivial. Our experimental and theoretical results confirm the 2D topological phase transition of the ultrathin Sb films from trivial to QSH phase. Center for Artificial Low Dimensional Electronic Systems, Institute for Basic Science and Department of Physics, Pohang University of Science and Technology, Korea.

  11. A simple configuration for fabrication of 2D and 3D photonic quasicrystals with complex structures

    NASA Astrophysics Data System (ADS)

    Sun, XiaoHong; Wang, Shuai; Liu, Wei; Jiang, LiuDi

    2016-06-01

    A simple method using a single-prism common-path interferometer is presented for the fabrication of complex quasicrystals in sub-micrometer scales. Multiple types of two-dimensional (2D) and three-dimensional (3D) quasicrystalline structures are designed and their diffraction patterns are obtained by using Fourier Transform method. Multi-fold rotational symmetries are demonstrated and compared. By using this method, a wide range of quasicrystals types can be produced with arbitrary complexities and rotational symmetries. The transmittance studies of 12-fold and 18-fold structures also reveal the existence of complete photonic bandgaps, which also demonstrates increased symmetry and significantly improved characteristics of photonic band-gaps.

  12. Maintaining the genuine structure of 2D materials and catalytic nanoparticles at atomic resolution.

    PubMed

    Calderon, H A; Kisielowski, C; Specht, P; Barton, B; Godinez-Salomon, F; Solorza-Feria, O

    2015-01-01

    The recent development of atomic resolution, low dose-rate electron microscopy allows investigating 2D materials as well as catalytic nano particles without compromising their structural integrity. For graphene and a variety of nanoparticle compositions, it is shown that a critical dose rate exists of <100 e(-)/Å(2) s at 80 keV of electron acceleration that allows maintaining the genuine object structures including their surfaces and edges even if particles are only 3 nm large or smaller. Moreover, it is demonstrated that electron beam-induced phonon excitation from outside the field of view contributes to a contrast degradation in recorded images. These degradation effects can be eliminated by delivering electrons onto the imaged area, only, by using a Nilsonian illumination scheme in combination with a suitable aperture at the electron gun/monochromator assembly.

  13. The influence of pressure on the structure of a 2D uranium(VI) carboxyphosphonoate compound

    NASA Astrophysics Data System (ADS)

    Spencer, Elinor C.; Ross, Nancy L.; Surbella, Robert G.; Cahill, Christopher L.

    2014-10-01

    We report the first quantitative analysis of the structural evolution of a uranyl bearing coordination polymer in response to pressure. The material that is central to this study, (UO2)(O3PCH2CO2H) (1), is constructed from rigid 2D inorganic layers comprising edge sharing UO7 pentagonal bipyramids cross-linked by [PO3(COOH)]2- anions. Strong hydrogen bonding interactions exist between the pendent carboxylic acid groups on adjacent layers. Under pressure, 1 exhibits compressional behaviour primarily in the direction perpendicular to the inorganic layers, which is aided by a reduction in the interlayer distance and shifting of the layers with respect to each other. The bulk modulus for the 2D compound 1 is unexpectedly high [18.1(1) GPa] and is within the range reported for 3D CPs assembled from ZnII cations and inflexible imidazolate anions, and is at the lower end of the range of moduli observed for aluminosilicate zeolites (19-59 GPa).

  14. Structure and interaction in 2D assemblies of tobacco mosaic viruses

    SciTech Connect

    Yang, L.; Wang. S.; Masafumi, F.; Checco, A.; Zhongwei, N.; Wang, Q.

    2009-08-27

    We created two-dimensional (2D) assemblies of tobacco mosaic viruses (TMVs) and characterized their structures using Atomic Force Microscopy (AFM) and X-ray scattering. The TMVs were adsorbed on an oppositely charged, fluid lipid monolayer supported by a solid substrate and submerged in a buffer solution. The lipid monolayer confined the viral particles within a plane, while providing them with lateral mobility so that overall the TMV assembly behaved like a 2D liquid. We controlled the inter-particle interaction by adjusting the chemical condition in the buffer to induce ordered TMV assemblies. We found that the presence of the lipid layer was essential for forming ordered TMV assemblies. Packed TMV assemblies formed on the lipid layer, with an average inter-particle spacing of 42 nm. By introducing Ca2+ ions into the buffer solution, we were able to improve the in-plane order within the TMV assemblies and reduce the average inter-particle spacing to 20 nm, compared to the TMV diameter of 18 nm. Quantitative analysis of the X-ray scattering data shows that the structural order within the TMV assemblies prepared under a Ca{sup 2+}-free buffer solution is consistent with purely repulsive, electrostatic inter-particle interaction. In contrast, the structural order within Ca{sup 2+}-induced TMV assemblies is consistent with the behavior of a fluid of sticky rods, implying the presence of a strong attraction between TMVs. In addition to the screening of Coulomb repulsion, this behavior is likely the result of counterion-induced as well as membrane-mediated attractions.

  15. Structure and Interaction in 2D Assemblies of Tobacco Mosaic Viruses

    SciTech Connect

    Fukuto, M.; Yang, L.; Wang, S.; Fukuto, M.; Checco, A.; Niu, Z.; Wang, Q.

    2009-12-07

    We created two-dimensional (2D) assemblies of tobacco mosaic viruses (TMVs) and characterized their structures using Atomic Force Microscopy (AFM) and X-ray scattering. The TMVs were adsorbed on an oppositely charged, fluid lipid monolayer supported by a solid substrate and submerged in a buffer solution. The lipid monolayer confined the viral particles within a plane, while providing them with lateral mobility so that overall the TMV assembly behaved like a 2D liquid. We controlled the inter-particle interaction by adjusting the chemical condition in the buffer to induce ordered TMV assemblies. We found that the presence of the lipid layer was essential for forming ordered TMV assemblies. Packed TMV assemblies formed on the lipid layer, with an average inter-particle spacing of 42 nm. By introducing Ca{sup 2+} ions into the buffer solution, we were able to improve the in-plane order within the TMV assemblies and reduce the average inter-particle spacing to 20 nm, compared to the TMV diameter of 18 nm. Quantitative analysis of the X-ray scattering data shows that the structural order within the TMV assemblies prepared under a Ca{sup 2+}-free buffer solution is consistent with purely repulsive, electrostatic inter-particle interaction. In contrast, the structural order within Ca{sup 2+}-induced TMV assemblies is consistent with the behavior of a fluid of sticky rods, implying the presence of a strong attraction between TMVs. In addition to the screening of Coulomb repulsion, this behavior is likely the result of counterion-induced as well as membrane-mediated attractions.

  16. Growth of Large and Highly Ordered 2D Crystals of a K+ Channel, Structural Role of Lipidic Environment

    PubMed Central

    De Zorzi, Rita; Nicholson, William V.; Guigner, Jean-Michel; Erne-Brand, Françoise; Vénien-Bryan, Catherine

    2013-01-01

    2D crystallography has proven to be an excellent technique to determine the 3D structure of membrane proteins. Compared to 3D crystallography, it has the advantage of visualizing the protein in an environment closer to the native one. However, producing good 2D crystals is still a challenge and little statistical knowledge can be gained from literature. Here, we present a thorough screening of 2D crystallization conditions for a prokaryotic inwardly rectifying potassium channel (>130 different conditions). Key parameters leading to very large and well-organized 2D crystals are discussed. In addition, the problem of formation of multilayers during the growth of 2D crystals is also addressed. An intermediate resolution projection map of KirBac3.1 at 6 Å is presented, which sheds (to our knowledge) new light on the structure of this channel in a lipid environment. PMID:23870261

  17. Laser Mode Structure Experiments for Undergraduate Laboratories.

    ERIC Educational Resources Information Center

    Phillips, Richard A.; Gehrz, Robert D.

    Experiments dealing with laser mode structure are presented which are suitable for an upper division undergraduate laboratory. The theory of cavity modes is summarized. The mode structure of the radiation from a helium-neon laser is measured by using a photodiode detector and spectrum analyzer to detect intermode beating. Off-axial modes can be…

  18. Enantiomeric Excess-Tuned 2D Structural Transition: From Heterochiral to Homochiral Supramolecular Assemblies.

    PubMed

    Li, Shu-Ying; Chen, Ting; Wang, Lin; Sun, Bing; Wang, Dong; Wan, Li-Jun

    2016-07-12

    Spontaneous resolution of enantiomers is an intriguing and important phenomenon in surface chirality studies. Herein, we report on a two-dimensional (2D) structural transition from the heterochiral to homochiral assembly tuned by changing the enantiomeric excess (ee) of enantiomers in the solution phase. Enantiomers cocrystallize as racemates on the surface when the ee of the R-enantiomer (or S-enantiomer) remains below a critical value, whereas chiral segregation is achieved, and globally homochiral surfaces composed of exclusively one enantiomer are obtained as the critical ee is exceeded. The heterochiral-homochiral transition is ascribed to the formation of energetically unfavored homochiral molecular dimers under the control of the majority-rules principle at high ee values. Such results present an intriguing phenomenon in chiral ordering at surfaces, promising a new enlightenment toward understanding chiral resolution and the evolution of chirality. PMID:27287273

  19. Stacking sequence determines Raman intensities of observed interlayer shear modes in 2D layered materials--A general bond polarizability model.

    PubMed

    Luo, Xin; Lu, Xin; Cong, Chunxiao; Yu, Ting; Xiong, Qihua; Quek, Su Ying

    2015-01-01

    2D layered materials have recently attracted tremendous interest due to their fascinating properties and potential applications. The interlayer interactions are much weaker than the intralayer bonds, allowing the as-synthesized materials to exhibit different stacking sequences, leading to different physical properties. Here, we show that regardless of the space group of the 2D materials, the Raman frequencies of the interlayer shear modes observed under the typical z(xx)z configuration blue shift for AB stacked materials, and red shift for ABC stacked materials, as the number of layers increases. Our predictions are made using an intuitive bond polarizability model which shows that stacking sequence plays a key role in determining which interlayer shear modes lead to the largest change in polarizability (Raman intensity); the modes with the largest Raman intensity determining the frequency trends. We present direct evidence for these conclusions by studying the Raman modes in few layer graphene, MoS2, MoSe2, WSe2 and Bi2Se3, using both first principles calculations and Raman spectroscopy. This study sheds light on the influence of stacking sequence on the Raman intensities of intrinsic interlayer modes in 2D layered materials in general, and leads to a practical way of identifying the stacking sequence in these materials. PMID:26469313

  20. Computational Study and Analysis of Structural Imperfections in 1D and 2D Photonic Crystals

    SciTech Connect

    Maskaly, Karlene Rosera

    2005-06-01

    increasing RMS roughness. Again, the homogenization approximation is able to predict these results. The problem of surface scratches on 1D photonic crystals is also addressed. Although the reflectivity decreases are lower in this study, up to a 15% change in reflectivity is observed in certain scratched photonic crystal structures. However, this reflectivity change can be significantly decreased by adding a low index protective coating to the surface of the photonic crystal. Again, application of homogenization theory to these structures confirms its predictive power for this type of imperfection as well. Additionally, the problem of a circular pores in 2D photonic crystals is investigated, showing that almost a 50% change in reflectivity can occur for some structures. Furthermore, this study reveals trends that are consistent with the 1D simulations: parameter changes that increase the absolute reflectivity of the photonic crystal will also increase its tolerance to structural imperfections. Finally, experimental reflectance spectra from roughened 1D photonic crystals are compared to the results predicted computationally in this thesis. Both the computed and experimental spectra correlate favorably, validating the findings presented herein.

  1. 2-D Finite Difference Modeling of the D'' Structure Beneath the Eastern Cocos Plate: Part I

    NASA Astrophysics Data System (ADS)

    Helmberger, D. V.; Song, T. A.; Sun, D.

    2005-12-01

    The discovery of phase transition from Perovskite (Pv) to Post-Perovskite (PPv) at depth nears the lowermost mantle has revealed a new view of the earth's D'' layer (Oganov et al. 2004; Murakami et al. 2004). Hernlund et al. (2004) recently pusposed that, depending on the geotherm at the core-mantle boundary (CMB), a double-crossing of the phase boundary by the geotherm at two different depths may also occur. To explore these new findings, we adopt 2-D finite difference scheme (Helmberger and Vidale, 1988) to model wave propagation in rapidly varying structure. We collect broadband waveform data recorded by several Passcal experiments, such as La Ristra transect and CDROM transect in the southwest US to constrain the lateral variations in D'' structure. These data provide fairly dense sampling (~ 20 km) in the lowermost mantle beneath the eastern Cocos plate. Since the source-receiver paths are mostly in the same azimuth, we make 2-D cross-sections from global tomography model (Grand, 2002) and compute finite difference synthetics. We modify the lowermost mantle below 2500 km with constraints from transverse-component waveform data at epicentral distances of 70-82 degrees in the time window between S and ScS, essentially foward modeling waveforms. Assuming a velocity jump of 3 % at D'', our preferred model shows that the D'' topography deepens from the north to the south by about 120 km over a lateral distance of 300 km. Such large topography jumps have been proposed by Thomas et al. (2004) using data recorded by TriNet. In addition, there is a negative velocity jump (-3 %) 100 km above the CMB in the south. This simple model compare favorably with results from a study by Sun, Song and Helmberger (2005), who follow Sidorin et al. (1999) approach and produce a thermodynamically consistent velocity model with Pv-PPv phase boundary. It appears that much of this complexity exists in Grand's tomographic maps with rapid variation in velocities just above the D''. We also

  2. 2D and 3D multipactor modeling in dielectric-loaded accelerator structures

    NASA Astrophysics Data System (ADS)

    Sinitsyn, Oleksandr; Nusinovich, Gregory; Antonsen, Thomas

    2010-11-01

    Multipactor (MP) is known as the avalanche growth of the number of secondary electrons emitted from a solid surface exposed to an RF electric field under vacuum conditions. MP is a severe problem in modern rf systems and, therefore, theoretical and experimental studies of MP are of great interest to the researchers working in various areas of physics and engineering. In this work we present results of MP studies in dielectric-loaded accelerator (DLA) structures. First, we show simulation results obtained with the use of the 2D self-consistent MP model (O. V. Sinitsyn, et. al., Phys. Plasmas, vol. 16, 073102 (2009)) and compare those to experimental ones obtained during recent extensive studies of DLA structures performed by Argonne National Laboratory, Naval Research Laboratory, SLAC National Accelerator Laboratory and Euclid TechLabs (C. Jing, et al., IEEE Trans. Plasma Sci., vol. 38, pp. 1354-1360 (2010)). Then we present some new results of 3D analysis of MP which include studies of particle trajectories and studies of MP development at the early stage.

  3. Hydrothermal Synthesis, Crystal Structure and Electrochemical Behavior of 2d Hybrid Coordination Polymer

    NASA Astrophysics Data System (ADS)

    Fan, Weiqiang; Zhu, Lin; Shi, Weidong; Chen, Fuxiao; Bai, Hongye; Song, Shuyan; Yan, Yongsheng

    2013-06-01

    A novel metal-organic coordination polymer [Cu(phen)(L)0.5(H2O)]n (H4L = (N,N‧-5,5‧-bis(isophthalic acid)-p-xylylenediamine, and phen = 1,10-phenanthroline) has been hydrothermally synthesized and characterized by elemental analysis, IR, TGA, and single-crystal X-ray diffraction. The crystallographic data show that the title compound crystallizes in monoclinic space group P21/n with a = 10.682(2), b = 15.682(3), c = 11.909(2) Å, β = 91.39(3)°, V = 1994.3(7) Å3, C24H17CuN3O5, Mr = 490.95, Dc = 1.635 g/cm3, F(000) = 1004, Z = 4, μ(MoKα) = 1.141 mm-1, the final R = 0.0418 and wR = 0.0983 for 3578 observed reflections (I > 2σ(I)). The structural analyses reveal that the title compound exhibits shows a 2D layer structure, which are further linked by hydrogen bonding interactions to form a three-dimensional supramolecular network. In addition, the thermal stability and electrochemical behavior of title compound has been studied. CCDC: 900413.

  4. Identifying Key Structural Features and Spatial Relationships in Archean Microbialites Using 2D and 3D Visualization Methods

    NASA Astrophysics Data System (ADS)

    Stevens, E. W.; Sumner, D. Y.

    2009-12-01

    Microbialites in the 2521 ± 3 Ma Gamohaan Formation, South Africa, have several different end-member morphologies which show distinct growth structures and spatial relationships. We characterized several growth structures and spatial relationships in two samples (DK20 and 2_06) using a combination of 2D and 3D analytical techniques. There are two main goals in studying complicated microbialites with a combination of 2D and 3D methods. First, one can better understand microbialite growth by identifying important structures and structural relationships. Once structures are identified, the order in which the structures formed and how they are related can be inferred from observations of crosscutting relationships. Second, it is important to use both 2D and 3D methods to correlate 3D observations with those in 2D that are more common in the field. Combining analysis provides significantly more insight into the 3D morphology of microbial structures. In our studies, 2D analysis consisted of describing polished slabs and serial sections created by grinding down the rock 100 microns at a time. 3D analysis was performed on serial sections visualized in 3D using Vrui and 3DVisualizer software developed at KeckCAVES, UCD (http://keckcaves.org). Data were visualized on a laptop and in an immersive cave system. Both samples contain microbial laminae and more vertically orients microbial "walls" called supports. The relationships between these features created voids now filled with herringbone and blocky calcite crystals. DK20, a classic plumose structure, contains two types of support structures. Both are 1st order structures (1st order structures with organic inclusions and 1st without organic inclusions) interpreted as planar features based on 2D analysis. In the 2D analysis the 1st order structures show v branching relationships as well as single cuspate relationships (two 1st order structures with inclusions merging upward), and single tented relationships (three supports

  5. Imaging 2D structures by the CSAMT method: application to the Pantano di S. Gregorio Magno faulted basin (Southern Italy)

    NASA Astrophysics Data System (ADS)

    Troiano, Antonio; Di Giuseppe, Maria Giulia; Petrillo, Zaccaria; Patella, Domenico

    2009-06-01

    A controlled source audiofrequency magnetotelluric (CSAMT) survey has been undertaken in the Pantano di San Gregorio Magno faulted basin, an earthquake prone area of Southern Apennines in Italy. A dataset from 11 soundings, distributed along a nearly N-S 780 m long profile, was acquired in the basin's easternmost area, where the fewest data are available as to the faulting shallow features. A preliminary skew analysis allowed a prevailing 2D nature of the dataset to be ascertained. Then, using a single-site multi-frequency approach, Dantzig's simplex algorithm was introduced for the first time to estimate the CSAMT decomposition parameters. The simplex algorithm, freely available online, proved to be fast and efficient. By this approach, the TM and TE mode field diagrams were obtained and a N35°W ± 10° 2D strike mean direction was estimated along the profile, in substantial agreement with the fault traces within the basin. A 2D inversion of the apparent resistivity and phase curves at seven almost noise-free sites distributed along the central portion of the profile was finally elaborated, reinforced by a sensitivity analysis, which allowed the best resolved portion of the model to be imaged from the first few meters of depth down to a mean depth of 300 m b.g.l. From the inverted section, the following features have been outlined: (i) a cover layer with resistivity in the range 3-30 Ω m ascribed to the Quaternary lacustrine clayey deposits filling the basin, down to an average depth of about 35 m b.g.l., underlain by a structure with resistivity over 50 Ω m up to about 600 Ω m, ascribed to the Mesozoic carbonate bedrock; (ii) a system of two normal faults within the carbonate basement, extending down to the maximum best resolved depth of the order of 300 m b.g.l.; (iii) two wedge-shaped domains separating the opposite blocks of the faults with resistivity ranging between 30 Ω m and 50 Ω m and horizontal extent of the order of some tens of metres, likely

  6. Mercury (I) nitroprusside: A 2D structure supported on homometallic interactions

    SciTech Connect

    Osiry, H.; Cano, A.; Reguera, L.; Lemus-Santana, A.A.; Reguera, E.

    2015-01-15

    The pentacyanonitrosylferrate complex anion, [Fe(CN){sub 5}NO]{sup 2−}, forms an insoluble solid with Hg(I) ion, of formula unit Hg{sub 2}[Fe(CN){sub 5}NO]·2H{sub 2}O, whose crystal structure and related properties are unknown. This contribution reports the preparation of that compound by the precipitation method and its structural study from X-ray powder patterns complemented with spectroscopic information from IR, Raman, and UV–vis techniques. The crystal structure was solved ab initio and then refined using the Rietveld method. The solid crystallizes with a triclinic unit cell, in the P−1 space group, with cell parameters a=10.1202(12), b=10.1000(13), c=7.4704(11) Å; α=110.664(10), β=110.114(10), γ=104.724(8) °. Within the unit cell, two formula units are accommodated (Z=2). It adopts a layered structure related with the coordination of the equatorial CN groups at their N end to the Hg atoms while the axial CN ligand remains unlinked. Within the layers neighboring Hg{sub 2}[Fe(CN){sub 5}NO] building units remain linked through four relatively strong Hg–Hg interactions, with an interatomic distance of 2.549(3) Å. The charge donation from the equatorial CN groups through their 5σ orbitals results into an increase for the electron density on the Hg atoms, which strengths the Hg–Hg bond. In the Raman spectrum, that metal–metal bond is detected as a stretching vibration band at 167 cm{sup −1}. The available free volume between neighboring layers accommodates two water molecules, which are stabilized within the framework through hydrogen bonds with the N end of the unlinked axial CN group. The removal of these weakly bonded water molecules results in structural disorder for the material 3D framework. - Graphical abstract: Assembling of Hg{sub 2}[Fe(CN){sub 5}NO] units through Hg–Hg interactions. - Highlights: • Homometallic Hg–Hg interactions in metal nitroprusside. • 2D structure supported on metal–metal interactions. • Crystal

  7. Effect of strong phonon-phonon coupling on the temperature dependent structural stability and frequency shift of 2D hexagonal boron nitride.

    PubMed

    Anees, P; Valsakumar, M C; Panigrahi, B K

    2016-01-28

    The temperature dependent structural stability, frequency shift and linewidth of 2D hexagonal boron nitride (h-BN) are studied using a combination of lattice dynamics (LD) and molecular dynamics (MD) simulations. The in-plane lattice parameter shows a negative thermal expansion in the whole computed temperature range (0-2000 K). When the in-plane lattice parameter falls below the equilibrium value, the quasi-harmonic bending (ZA) mode frequency becomes imaginary along the Γ-M direction in the Brillouin zone, leading to a structural instability of the 2D sheet. The ZA mode is seen to be stabilized in the dispersion obtained from MD simulations, due to the automatic incorporation of higher order phonon scattering processes in MD, which are absent in a quasi-harmonic dispersion. The mode resolved phonon spectra computed with a quasi-harmonic method predict a blueshift of the longitudinal and transverse (LO/TO) optic mode frequencies with an increase in temperature. On the other hand, both canonical (NVT) and isobaric-isothermal (NPT) ensembles predict a redshift with an increase in temperature, which is more prominent in the NVT ensemble. The strong phonon-phonon coupling dominates over the thermal contraction effect and leads to a redshift in LO/TO mode frequency in the NPT ensemble simulations. The out-of-plane (ZO) optic mode quasi-harmonic frequencies are redshifted due to a membrane effect. The phonon-phonon coupling effects in the NVT and NPT ensemble simulations lead to a further reduction in the ZO mode frequencies. The linewidth of the LO/TO and ZO mode frequencies increases in a monotonic fashion. The temperature dependence of acoustic modes is also analyzed. The quasi-harmonic calculations predict a redshift of ZA mode, and at the same time the TA (transverse acoustic) and LA (longitudinal acoustic) mode frequencies are blueshifted. The strong phonon-phonon coupling in MD simulations causes a redshift of the LA and TA mode frequencies, while the ZA mode

  8. The structure of salt bridges between Arg(+) and Glu(-) in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries.

    PubMed

    Huerta-Viga, Adriana; Amirjalayer, Saeed; Domingos, Sérgio R; Meuzelaar, Heleen; Rupenyan, Alisa; Woutersen, Sander

    2015-06-01

    Salt bridges play an important role in protein folding and in supramolecular chemistry, but they are difficult to detect and characterize in solution. Here, we investigate salt bridges between glutamate (Glu(-)) and arginine (Arg(+)) using two-dimensional infrared (2D-IR) spectroscopy. The 2D-IR spectrum of a salt-bridged dimer shows cross peaks between the vibrational modes of Glu(-) and Arg(+), which provide a sensitive structural probe of Glu(-)⋯Arg(+) salt bridges. We use this probe to investigate a β-turn locked by a salt bridge, an α-helical peptide whose structure is stabilized by salt bridges, and a coiled coil that is stabilized by intra- and intermolecular salt bridges. We detect a bidentate salt bridge in the β-turn, a monodentate one in the α-helical peptide, and both salt-bridge geometries in the coiled coil. To our knowledge, this is the first time 2D-IR has been used to probe tertiary side chain interactions in peptides, and our results show that 2D-IR spectroscopy is a powerful method for investigating salt bridges in solution.

  9. The structure of salt bridges between Arg+ and Glu- in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries

    NASA Astrophysics Data System (ADS)

    Huerta-Viga, Adriana; Amirjalayer, Saeed; Domingos, Sérgio R.; Meuzelaar, Heleen; Rupenyan, Alisa; Woutersen, Sander

    2015-06-01

    Salt bridges play an important role in protein folding and in supramolecular chemistry, but they are difficult to detect and characterize in solution. Here, we investigate salt bridges between glutamate (Glu-) and arginine (Arg+) using two-dimensional infrared (2D-IR) spectroscopy. The 2D-IR spectrum of a salt-bridged dimer shows cross peaks between the vibrational modes of Glu- and Arg+, which provide a sensitive structural probe of Glu-⋯Arg+ salt bridges. We use this probe to investigate a β-turn locked by a salt bridge, an α-helical peptide whose structure is stabilized by salt bridges, and a coiled coil that is stabilized by intra- and intermolecular salt bridges. We detect a bidentate salt bridge in the β-turn, a monodentate one in the α-helical peptide, and both salt-bridge geometries in the coiled coil. To our knowledge, this is the first time 2D-IR has been used to probe tertiary side chain interactions in peptides, and our results show that 2D-IR spectroscopy is a powerful method for investigating salt bridges in solution.

  10. Shape regression machine and efficient segmentation of left ventricle endocardium from 2D B-mode echocardiogram.

    PubMed

    Zhou, Shaohua Kevin

    2010-08-01

    We present a machine learning approach called shape regression machine (SRM) for efficient segmentation of an anatomic structure that exhibits a deformable shape in a medical image, e.g., left ventricle endocardial wall in an echocardiogram. The SRM achieves efficient segmentation via statistical learning of the interrelations among shape, appearance, and anatomy, which are exemplified by an annotated database. The SRM is a two-stage approach. In the first stage that estimates a rigid shape to solve an automatic initialization problem, it derives a regression solution to object detection that needs just one scan in principle and a sparse set of scans in practice, avoiding the exhaustive scanning required by the state-of-the-art classification-based detection approach while yielding comparable detection accuracy. In the second stage that estimates the nonrigid shape, it again learns a nonlinear regressor to directly associate nonrigid shape with image appearance. The underpinning of both stages is a novel image-based boosting ridge regression (IBRR) method that enables multivariate, nonlinear modeling and accommodates fast evaluation. We demonstrate the efficiency and effectiveness of the SRM using experiments on segmenting the left ventricle endocardium from a B-mode echocardiogram of apical four chamber view. The proposed algorithm is able to automatically detect and accurately segment the LV endocardial border in about 120ms.

  11. Broadband multiple responses of surface modes in quasicrystalline plasmonic structure

    PubMed Central

    Yuan, Haiming; Jiang, Xiangqian; Huang, Feng; Sun, Xiudong

    2016-01-01

    We numerically study the multiple excitation of surface modes in 2D photonic quasicrystal/metal/substrate structure. An improved rigorous coupled wave analysis method that can handle the quasicrystalline structure is presented. The quasicrystalline lattice, which refers to Penrose tiling in this paper, is generated by the cut-and-project method. The normal incidence spectrum presents a broadband multiple responses property. We find that the phase matching condition determines the excitation frequency for a given incident angle, while the depth of the reflection valley depends on the incident polarization. The modes will split into several sub-modes at oblique incidence, which give rise to the appearance of more responses on the spectrum. PMID:27492782

  12. Broadband multiple responses of surface modes in quasicrystalline plasmonic structure.

    PubMed

    Yuan, Haiming; Jiang, Xiangqian; Huang, Feng; Sun, Xiudong

    2016-01-01

    We numerically study the multiple excitation of surface modes in 2D photonic quasicrystal/metal/substrate structure. An improved rigorous coupled wave analysis method that can handle the quasicrystalline structure is presented. The quasicrystalline lattice, which refers to Penrose tiling in this paper, is generated by the cut-and-project method. The normal incidence spectrum presents a broadband multiple responses property. We find that the phase matching condition determines the excitation frequency for a given incident angle, while the depth of the reflection valley depends on the incident polarization. The modes will split into several sub-modes at oblique incidence, which give rise to the appearance of more responses on the spectrum. PMID:27492782

  13. Structural and Functional Analysis of JMJD2D Reveals Molecular Basis for Site-Specific Demethylation among JMJD2 Demethylases

    SciTech Connect

    Krishnan, Swathi; Trievel, Raymond C.

    2013-01-08

    We found that JMJD2 lysine demethylases (KDMs) participate in diverse genomic processes. Most JMJD2 homologs display dual selectivity toward H3K9me3 and H3K36me3, with the exception of JMJD2D, which is specific for H3K9me3. Here, we report the crystal structures of the JMJD2D•2-oxoglutarate•H3K9me3 ternary complex and JMJD2D apoenzyme. Utilizing structural alignments with JMJD2A, molecular docking, and kinetic analysis with an array of histone peptide substrates, we elucidate the specific signatures that permit efficient recognition of H3K9me3 by JMJD2A and JMJD2D, and the residues in JMJD2D that occlude H3K36me3 demethylation. Surprisingly, these results reveal that JMJD2A and JMJD2D exhibit subtle yet important differences in H3K9me3 recognition, despite the overall similarity in the substrate-binding conformation. Further, we show that H3T11 phosphorylation abrogates demethylation by JMJD2 KDMs. These studies reveal the molecular basis for JMJD2 site specificity and provide a framework for structure-based design of selective inhibitors of JMJD2 KDMs implicated in disease.

  14. The Effect of Magnetic Field on 2-D Problem for a Mode-I Crack of a Fiber-Reinforced in Generalized Thermoelasticity

    NASA Astrophysics Data System (ADS)

    Lotfy, Kh.; Othman, Mohamed I. A.

    2014-01-01

    In the present paper, the coupled theory, Lord-Şhulman theory, and Green-Lindsay theory are introduced to study the influence of a magnetic field on the 2-D problem of a fiber-reinforced thermoelastic. These theories are also applied to study the influence of reinforcement on the total deformation of an infinite space weakened by a finite linear opening Mode-I crack. The material is homogeneous and an isotropic elastic half-space. The crack is subjected to a prescribed temperature and stress distribution. Normal mode analysis is used to solve the problem of a Mode-I crack. Numerical results for the temperature, the displacement, and thermal stress components are given and illustrated graphically in the absence and the presence of the magnetic field. A comparison between the three theories is also made for different depths.

  15. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    SciTech Connect

    Lin, Lin; Yang, Chao; Lu, Jiangfeng; Ying, Lexing; E, Weinan

    2009-09-25

    We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of $(H-z_i I)^-1$ for a small number of poles $z_i$ is much faster, especially when the quantum dot contains many electrons.

  16. Metal Decoration Effects on the Gas-Sensing Properties of 2D Hybrid-Structures on Flexible Substrates

    PubMed Central

    Cho, Byungjin; Yoon, Jongwon; Lim, Sung Kwan; Kim, Ah Ra; Choi, Sun-Young; Kim, Dong-Ho; Lee, Kyu Hwan; Lee, Byoung Hun; Ko, Heung Cho; Hahm, Myung Gwan

    2015-01-01

    We have investigated the effects of metal decoration on the gas-sensing properties of a device with two-dimensional (2D) molybdenum disulfide (MoS2) flake channels and graphene electrodes. The 2D hybrid-structure device sensitively detected NO2 gas molecules (>1.2 ppm) as well as NH3 (>10 ppm). Metal nanoparticles (NPs) could tune the electronic properties of the 2D graphene/MoS2 device, increasing sensitivity to a specific gas molecule. For instance, palladium NPs accumulate hole carriers of graphene/MoS2, electronically sensitizing NH3 gas molecules. Contrarily, aluminum NPs deplete hole carriers, enhancing NO2 sensitivity. The synergistic combination of metal NPs and 2D hybrid layers could be also applied to a flexible gas sensor. There was no serious degradation in the sensing performance of metal-decorated MoS2 flexible devices before/after 5000 bending cycles. Thus, highly sensitive and endurable gas sensor could be achieved through the metal-decorated 2D hybrid-structure, offering a useful route to wearable electronic sensing platforms. PMID:26404279

  17. Electronic structure of disordered CuPd alloys by positron-annihilation 2D-ACAR

    SciTech Connect

    Smedskjaer, L.C.; Benedek, R.; Siegel, R.W.; Legnini, D.G.; Stahulak, M.D.; Bansil, A.

    1988-01-01

    We report 2D-ACAR experiments and KKR CPA calculations on alpha-phase single-crystal Cu/sub 1-x/Pd/sub x/ in the range x less than or equal to 0.25. The flattening of the Fermi surface near (110) with increasing x predicted by theory is confirmed by our experimental results. 16 refs., 2 figs.

  18. New insights into the generalized Rutherford equation for nonlinear neoclassical tearing mode growth from 2D reduced MHD simulations

    NASA Astrophysics Data System (ADS)

    Westerhof, E.; de Blank, H. J.; Pratt, J.

    2016-03-01

    Two dimensional reduced MHD simulations of neoclassical tearing mode growth and suppression by ECCD are performed. The perturbation of the bootstrap current density and the EC drive current density perturbation are assumed to be functions of the perturbed flux surfaces. In the case of ECCD, this implies that the applied power is flux surface averaged to obtain the EC driven current density distribution. The results are consistent with predictions from the generalized Rutherford equation using common expressions for Δ \\text{bs}\\prime and Δ \\text{ECCD}\\prime . These expressions are commonly perceived to describe only the effect on the tearing mode growth of the helical component of the respective current perturbation acting through the modification of Ohm’s law. Our results show that they describe in addition the effect of the poloidally averaged current density perturbation which acts through modification of the tearing mode stability index. Except for modulated ECCD, the largest contribution to the mode growth comes from this poloidally averaged current density perturbation.

  19. Spatiotemporal mode structure of nonlinearly coupled drift wave modes

    SciTech Connect

    Brandt, Christian; Grulke, Olaf; Klinger, Thomas; Negrete, Jose Jr.; Bousselin, Guillaume; Brochard, Frederic; Bonhomme, Gerard; Oldenbuerger, Stella

    2011-11-15

    This paper presents full cross-section measurements of drift waves in the linear magnetized plasma of the Mirabelle device. Drift wave modes are studied in regimes of weakly developed turbulence. The drift wave modes develop azimuthal space-time structures of plasma density, plasma potential, and visible light fluctuations. A fast camera diagnostic is used to record visible light fluctuations of the plasma column in an azimuthal cross section with a temporal resolution of 10 {mu}s corresponding approximately to 10% of the typical drift wave period. Mode coupling and drift wave dispersion are studied by spatiotemporal Fourier decomposition of the camera frames. The observed coupling between modes is compared to calculations of nonlinearly coupled oscillators described by the Kuramoto model.

  20. Development of Transverse Modes Damped DLA Structure

    SciTech Connect

    Jing, C.; Kanareykin, A.; Schoessow, P.; Gai, W.; Konecny, R.; Power, J. G.; Conde, M.

    2009-01-22

    As the dimensions of accelerating structures become smaller and beam intensities higher, the transverse wakefields driven by the beam become quite large with even a slight misalignment of the beam from the geometric axis. These deflection modes can cause inter-bunch beam breakup and intra-bunch head-tail instabilities along the beam path, and thus BBU control becomes a critical issue. All new metal based accelerating structures, like the accelerating structures developed at SLAC or power extractors at CLIC, have designs in which the transverse modes are heavily damped. Similarly, minimizing the transverse wakefield modes (here the HEMmn hybrid modes in Dielectric-Loaded Accelerating (DLA) structures) is also very critical for developing dielectric based high energy accelerators. In this paper, we present the design of a 7.8 GHz transverse mode damped DLA structure currently under construction, along with plans for the experimental program.

  1. Structure, Density and Velocity Fluctuations in Quasi-2D non-Brownian Suspensions of Spheres

    NASA Astrophysics Data System (ADS)

    Rouyer, Florence; Lhuillier, Daniel; Martin, Jérôme; Salin, Dominique

    1999-11-01

    Non-brownian sedimenting suspensions exhibit density and velocity fluctuations. We have performed experiments on a quasi-2D counter-flow stabilized suspension of 2000 spherical particles, namely a liquid-solid fluidized bed in a Hele-Shaw cell. This 2D suspension displays a uniform concentration but the particle radial distribution function and the fluctuations of the particle number in a sub-volume of the suspension suggest that the micostructure is homogeneous but not random. We have also measured the velocity fluctuations of a test-particle and the fluctuation of the mean particle velocity in a sub-volume. It happens that the relation between velocity and concentration fluctuation in a sub-volume can be deduced from a balance between buoyancy and parietal friction forces.

  2. Self-assembly of 2D-->2D interpenetrating coordination polymers showing polyrotaxane- and polycatenane-like motifs: influence of various ligands on topological structural diversity.

    PubMed

    Lan, Ya-Qian; Li, Shun-Li; Qin, Jun-Sheng; Du, Dong-Ying; Wang, Xin-Long; Su, Zhong-Min; Fu, Qiang

    2008-11-17

    A series of mixed-ligand coordination complexes, namely, [Cd 2(bimb) 2(L (1)) 2] ( 1), [Cd(bpimb) 0.5(L (2))(H 2O)] ( 2), [Zn 5(bpib) 2(L (3)) 4(OH) 2(H 2O) 2] ( 3), [Zn(bpib) 0.5(L (4))] ( 4), and [Cd(bib)(L (4))] ( 5), where bimb = 1,4-bis((1 H-imidazol-1-yl)methyl)benzene, bpimb = 1,4-bis((2-(pyridin-2-yl)-1 H-imidazol-1-yl)methyl)benzene, bpib = 1,4-bis(2-(pyridin-2-yl)-1 H-imidazol-1-yl)butane, bib = 1,4-bis(1 H-imidazol-1-yl)butane, H 2L (1) = 4-((4-(dihydroxymethyl)phenoxy)methyl)benzoic acid, H 2L (2) = 4,4'-methylenebis(oxy)dibenzoic acid, H 2L (3) = 3,3'-methylenebis(oxy)dibenzoic acid, and H 2L (4) = 4,4'-(2,2'-oxybis(ethane-2,1-diyl)bis(oxy))dibenzoic acid, have been synthesized under hydrothermal conditions. Their structures have been determined by single-crystal X-ray diffraction analyses and further characterized by elemental analyses, IR spectra, and thermogravimetric (TG) analyses. In 1, (L (1)) (2-) anions link the metal-neutral ligand subunits to generate a 2-fold parallel interpenetrating net with the 6 (3) topology. In 2- 4, neutral ligands connect the various metal-carboxylic ligand subunits to give a 2-fold parallel interpenetrating net with (4,4) topology in 2, a 2-fold parallel interpenetrating net with (3,6)-connected topology in 3, and a 3-fold parallel interpenetrating net with (4,4) topology in 4. Compounds 1- 4 display both polyrotaxane and polycatenane characters. Compound 5 is a 5-fold parallel interpenetrating net with (4,4) topology. By careful inspection of these structures, we find that different topological structures showing both polyrotaxane and polycatenane characters have been achieved with increase of the carboxylic ligand length. It is believed that various carboxylic ligands and N-donor ligands with different coordination modes and conformations are important for the formation of the different structures. In addition, the luminescent properties of these compounds are discussed.

  3. Numerical investigation of the flat band Bloch modes in a 2D photonic crystal with Dirac cones.

    PubMed

    Zhang, Peng; Fietz, Chris; Tassin, Philippe; Koschny, Thomas; Soukoulis, Costas M

    2015-04-20

    A numerical method combining complex-k band calculations and absorbing boundary conditions for Bloch waves is presented. We use this method to study photonic crystals with Dirac cones. We demonstrate that the photonic crystal behaves as a zero-index medium when excited at normal incidence, but that the zero-index behavior is lost at oblique incidence due to excitation of modes on the flat band. We also investigate the formation of monomodal and multimodal cavity resonances inside the photonic crystals, and the physical origins of their different line-shape features.

  4. Epitaxial MoS2/GaN structures to enable vertical 2D/3D semiconductor heterostructure devices

    NASA Astrophysics Data System (ADS)

    Ruzmetov, D.; Zhang, K.; Stan, G.; Kalanyan, B.; Eichfeld, S.; Burke, R.; Shah, P.; O'Regan, T.; Crowne, F.; Birdwell, A. G.; Robinson, J.; Davydov, A.; Ivanov, T.

    MoS2/GaN structures are investigated as a building block for vertical 2D/3D semiconductor heterostructure devices that utilize a 3D substrate (GaN) as an active component of the semiconductor device without the need of mechanical transfer of the 2D layer. Our CVD-grown monolayer MoS2 has been shown to be epitaxially aligned to the GaN lattice which is a pre-requisite for high quality 2D/3D interfaces desired for efficient vertical transport and large area growth. The MoS2 coverage is nearly 50 % including isolated triangles and monolayer islands. The GaN template is a double-layer grown by MOCVD on sapphire and allows for measurement of transport perpendicular to the 2D layer. Photoluminescence, Raman, XPS, Kelvin force probe microscopy, and SEM analysis identified high quality monolayer MoS2. The MoS2/GaN structures electrically conduct in the out-of-plane direction and across the van der Waals gap, as measured with conducting AFM (CAFM). The CAFM current maps and I-V characteristics are analyzed to estimate the MoS2/GaN contact resistivity to be less than 4 Ω-cm2 and current spreading in the MoS2 monolayer to be approx. 1 μm in diameter. Epitaxial MoS2/GaN heterostructures present a promising platform for the design of energy-efficient, high-speed vertical devices incorporating 2D layered materials with 3D semiconductors.

  5. Resistive interchange modes and plasma flow structures

    NASA Astrophysics Data System (ADS)

    Paccagnella, Roberto

    2011-10-01

    Interchange modes are ubiquitous in magnetic confinement systems and are likely to determine or influence their transport properties. For example a good agreement between theory predictions for linear interchange modes and experimental results has been found recently in a Reverse Field Pinch device. In this work a set of magneto-hydro-dynamic (MHD) equations that describe the dynamical evolution for the pressure driven interchange modes in a magnetic confinement system are studied. Global and local solutions relevant for tokamaks and Reversed Field Pinches (RFPs) configurations are considered. The emphasis is especially in the characterization of the plasma flow structures associated with the dominant modes.

  6. Image restoration using 2D autoregressive texture model and structure curve construction

    NASA Astrophysics Data System (ADS)

    Voronin, V. V.; Marchuk, V. I.; Petrosov, S. P.; Svirin, I.; Agaian, S.; Egiazarian, K.

    2015-05-01

    In this paper an image inpainting approach based on the construction of a composite curve for the restoration of the edges of objects in an image using the concepts of parametric and geometric continuity is presented. It is shown that this approach allows to restore the curved edges and provide more flexibility for curve design in damaged image by interpolating the boundaries of objects by cubic splines. After edge restoration stage, a texture restoration using 2D autoregressive texture model is carried out. The image intensity is locally modeled by a first spatial autoregressive model with support in a strongly causal prediction region on the plane. Model parameters are estimated by Yule-Walker method. Several examples considered in this paper show the effectiveness of the proposed approach for large objects removal as well as recovery of small regions on several test images.

  7. The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation

    PubMed Central

    2014-01-01

    Background In the European Union, medicines are authorised for some rare disease only if they are judged to be dissimilar to authorised orphan drugs for that disease. This paper describes the use of 2D fingerprints to show the extent of the relationship between computed levels of structural similarity for pairs of molecules and expert judgments of the similarities of those pairs. The resulting relationship can be used to provide input to the assessment of new active compounds for which orphan drug authorisation is being sought. Results 143 experts provided judgments of the similarity or dissimilarity of 100 pairs of drug-like molecules from the DrugBank 3.0 database. The similarities of these pairs were also computed using BCI, Daylight, ECFC4, ECFP4, MDL and Unity 2D fingerprints. Logistic regression analyses demonstrated a strong relationship between the human and computed similarity assessments, with the resulting regression models having significant predictive power in experiments using data from submissions of orphan drug medicines to the European Medicines Agency. The BCI fingerprints performed best overall on the DrugBank dataset while the BCI, Daylight, ECFP4 and Unity fingerprints performed comparably on the European Medicines Agency dataset. Conclusions Measures of structural similarity based on 2D fingerprints can provide a useful source of information for the assessment of orphan drug status by regulatory authorities. PMID:24485002

  8. Micro PIV measurements of turbulent flow over 2D structured roughness

    NASA Astrophysics Data System (ADS)

    Hartenberger, Joel; Perlin, Marc

    2015-11-01

    We investigate the turbulent boundary layer over surfaces with 2D spanwise square and triangular protrusions having nominal heights of 100 - 300 microns for Reynolds numbers ranging from Reτ ~ 1500 through Reτ ~ 4500 using a high speed, high magnification imaging system. Micro PIV analysis gives finely resolved velocity fields of the flow (on the order of 10 microns between vectors) enabling a detailed look at the inner region as well as the flow in the immediate vicinity of the roughness elements. Additionally, planar PIV with lower resolution is performed to capture the remainder of the boundary layer to the freestream flow. Varying the streamwise distance between individual roughness elements from one to ten times the nominal heights allows investigation of k-type and d-type roughness in both the transitionally rough and fully rough regimes. Preliminary results show a shift in the mean velocity profile similar to the results of previous studies. Turbulent statistics will be presented also. The authors would like to acknowledge the support of NAVSEA which funded this project through the Naval Engineering Education Center (NEEC).

  9. An algorithm for computing the 2D structure of fast rotating stars

    NASA Astrophysics Data System (ADS)

    Rieutord, Michel; Espinosa Lara, Francisco; Putigny, Bertrand

    2016-08-01

    Stars may be understood as self-gravitating masses of a compressible fluid whose radiative cooling is compensated by nuclear reactions or gravitational contraction. The understanding of their time evolution requires the use of detailed models that account for a complex microphysics including that of opacities, equation of state and nuclear reactions. The present stellar models are essentially one-dimensional, namely spherically symmetric. However, the interpretation of recent data like the surface abundances of elements or the distribution of internal rotation have reached the limits of validity of one-dimensional models because of their very simplified representation of large-scale fluid flows. In this article, we describe the ESTER code, which is the first code able to compute in a consistent way a two-dimensional model of a fast rotating star including its large-scale flows. Compared to classical 1D stellar evolution codes, many numerical innovations have been introduced to deal with this complex problem. First, the spectral discretization based on spherical harmonics and Chebyshev polynomials is used to represent the 2D axisymmetric fields. A nonlinear mapping maps the spheroidal star and allows a smooth spectral representation of the fields. The properties of Picard and Newton iterations for solving the nonlinear partial differential equations of the problem are discussed. It turns out that the Picard scheme is efficient on the computation of the simple polytropic stars, but Newton algorithm is unsurpassed when stellar models include complex microphysics. Finally, we discuss the numerical efficiency of our solver of Newton iterations. This linear solver combines the iterative Conjugate Gradient Squared algorithm together with an LU-factorization serving as a preconditioner of the Jacobian matrix.

  10. A 3D complex containing novel 2D Cu{sup II}-azido layers: Structure, magnetic properties and effects of 'Non-innocent' reagent

    SciTech Connect

    Gao, Xue-Miao; Guo, Qian; Zhao, Jiong-Peng; Liu, Fu-Chen

    2012-12-15

    A novel copper-azido coordination polymer, [Cu{sub 2}(N{sub 3}){sub 3}(L)]{sub n} (1, HL=pyrazine-2-carboxylic acid), has been synthesized by hydrothermal reaction with 'Non-innocent' reagent in the aqueous solution. In the reaction system, Cu{sup II} ions are avoided to reduce to Cu{sup I} ions due to the existence of Nd{sup III}. It is found that the complex is a 3D structure based on two double EO azido bridged trimmers and octahedron Cu{sup II} ions, in which the azide ligands take on EO and {mu}{sub 1,1,3} mode to form Cu{sup II}-azido 2D layers, furthermore L ligands pillar 2D layers into an infinite 3D framework with the Schlaefli symbol of {l_brace}4;6{sup 2}{r_brace}4{l_brace}4{sup 2};6{sup 12};8{sup 10};10{sup 4}{r_brace}{l_brace}4{sup 2};6{sup 4}{r_brace}. Magnetic studies revealed that the interactions between the Cu{sup II} ions in the trimmer are ferromagnetic for the Cu-N-Cu angle nearly 98 Degree-Sign , while the interactions between the trimmer and octahedron Cu{sup II} ion are antiferromgantic and result in an antiferromagnetic state. - Graphical abstract: A 3D complex containing novel 2D Cu{sup II}-azido layers, [Cu{sub 2}(N{sub 3}){sub 3}(L)]{sub n} (HL=pyrazine-2-carboxylic acid), was synthesized by hydrothermal reaction and exhibit interesting structure and magnetic properties. Highlights: Black-Right-Pointing-Pointer 'Non-innocent' reagents plays a key role in the process of formation of this complex. Black-Right-Pointing-Pointer 2D layer is formed only by Cu{sup II} ions and azido ligands. Black-Right-Pointing-Pointer Pyrazine-2-carboxylate ligands reinforce 2D layers and pillar them into an infinite 3D framework. Black-Right-Pointing-Pointer Magnetic study indicates that alternating FM-AF coupling exists in the complex.

  11. Analysis of simple 2-D and 3-D metal structures subjected to fragment impact

    NASA Technical Reports Server (NTRS)

    Witmer, E. A.; Stagliano, T. R.; Spilker, R. L.; Rodal, J. J. A.

    1977-01-01

    Theoretical methods were developed for predicting the large-deflection elastic-plastic transient structural responses of metal containment or deflector (C/D) structures to cope with rotor burst fragment impact attack. For two-dimensional C/D structures both, finite element and finite difference analysis methods were employed to analyze structural response produced by either prescribed transient loads or fragment impact. For the latter category, two time-wise step-by-step analysis procedures were devised to predict the structural responses resulting from a succession of fragment impacts: the collision force method (CFM) which utilizes an approximate prediction of the force applied to the attacked structure during fragment impact, and the collision imparted velocity method (CIVM) in which the impact-induced velocity increment acquired by a region of the impacted structure near the impact point is computed. The merits and limitations of these approaches are discussed. For the analysis of 3-d responses of C/D structures, only the CIVM approach was investigated.

  12. 2D networks of rhombic-shaped fused dehydrobenzo[12]annulenes: structural variations under concentration control.

    PubMed

    Tahara, Kazukuni; Okuhata, Satoshi; Adisoejoso, Jinne; Lei, Shengbin; Fujita, Takumi; De Feyter, Steven; Tobe, Yoshito

    2009-12-01

    A series of alkyl- and alkoxy-substituted rhombic-shaped bisDBA derivatives 1a-d, 2a, and 2b were synthesized for the purpose of the formation of porous networks at the 1,2,4-trichlorobenzene (TCB)/graphite interface. Depending on the alkyl-chain length and the solute concentration, bisDBAs exhibit five network structures, three porous structures (porous A, B, and C), and two nonporous structures (nonporous D and E), which are attributed to their rhombic core shape and the position of the substituents. BisDBAs 1a and 1b with the shorter alkyl chains favorably form a porous structure, whereas bisDBAs 1c and 1d with the longer alkyl chains are prone to form nonporous structures. However, upon dilution, nonporous structures are typically transformed into porous ones, a trend that can be understood by the effect of surface coverage, molecular density, and intermolecular interactions on the system's enthalpy. Furthermore, porous structures are stabilized by the coadsorption of solvent molecules. The most intriguing porous structure, the Kagome pattern, was formed for all compounds at least to some extent, and the size of its triangular and hexagonal pores could be tuned by the alkyl-chain length. The present study proves that the concentration control is a powerful and general tool for the construction of porous networks at the liquid-solid interface.

  13. Four divalent transition metal carboxyarylphosphonate compounds: Hydrothermal synthesis, structural chemistry and generalized 2D FTIR correlation spectroscopy studies

    NASA Astrophysics Data System (ADS)

    Lei, Ran; Chai, Xiaochuan; Mei, Hongxin; Zhang, Hanhui; Chen, Yiping; Sun, Yanqiong

    2010-07-01

    Four divalent transition metal carboxyarylphosphonates, [Ni(4,4'-bipy)H 2L 1(HL 1) 2(H 2O) 2]·2H 2O 1, [Ni 2(4,4'-bipy)(L 2)(OH)(H 2O) 2]·3H 2O 2, Mn(phen) 2(H 2L 1) 23 and Mn(phen)(HL 2) 4 (H 3L 1= p-H 2O 3PCH 2-C 6H 4-COOH, H 3L 2= m-H 2O 3PCH 2-C 6H 4-COOH, 4,4'-bipy=4,4'-bipyridine, phen=1,10-phenanthroline) were synthesized under hydrothermal conditions. 1 features 1D linear chains built from Ni(II) ions bridging 4,4'-bipy. In 2, neighboring Ni 4 cluster units are connected by pairs of H 3L 2 ligands to form 1D double-crankshaft chains, which are interconnected by pairs of 4,4'-bipy into 2D sheets. 3 exhibits 2D supramolecular layers via the R 22(8) ringed hydrogen bonding units. 4 has 1D ladderlike chains, in which the 4-membered rings are cross-linked by the organic moieties of the H 3L 2 ligands. Additionally, 2D FTIR correlation analysis is applied with thermal and magnetic perturbation to clarify the structural changes of functional groups from H 3L 1 and H 3L 2 ligands in the compounds more efficiently.

  14. 2-D Structure of the A Region of Xist RNA and Its Implication for PRC2 Association

    PubMed Central

    Maenner, Sylvain; Blaud, Magali; Fouillen, Laetitia; Savoye, Anne; Marchand, Virginie; Dubois, Agnès; Sanglier-Cianférani, Sarah; Van Dorsselaer, Alain; Clerc, Philippe; Avner, Philip; Visvikis, Athanase; Branlant, Christiane

    2010-01-01

    In placental mammals, inactivation of one of the X chromosomes in female cells ensures sex chromosome dosage compensation. The 17 kb non-coding Xist RNA is crucial to this process and accumulates on the future inactive X chromosome. The most conserved Xist RNA region, the A region, contains eight or nine repeats separated by U-rich spacers. It is implicated in the recruitment of late inactivated X genes to the silencing compartment and likely in the recruitment of complex PRC2. Little is known about the structure of the A region and more generally about Xist RNA structure. Knowledge of its structure is restricted to an NMR study of a single A repeat element. Our study is the first experimental analysis of the structure of the entire A region in solution. By the use of chemical and enzymatic probes and FRET experiments, using oligonucleotides carrying fluorescent dyes, we resolved problems linked to sequence redundancies and established a 2-D structure for the A region that contains two long stem-loop structures each including four repeats. Interactions formed between repeats and between repeats and spacers stabilize these structures. Conservation of the spacer terminal sequences allows formation of such structures in all sequenced Xist RNAs. By combination of RNP affinity chromatography, immunoprecipitation assays, mass spectrometry, and Western blot analysis, we demonstrate that the A region can associate with components of the PRC2 complex in mouse ES cell nuclear extracts. Whilst a single four-repeat motif is able to associate with components of this complex, recruitment of Suz12 is clearly more efficient when the entire A region is present. Our data with their emphasis on the importance of inter-repeat pairing change fundamentally our conception of the 2-D structure of the A region of Xist RNA and support its possible implication in recruitment of the PRC2 complex. PMID:20052282

  15. Three 2D Ag(I)-framework isomers with helical structures controlled by the chirality of camphor-10-sulfonic acid.

    PubMed

    Guo, Peng

    2011-02-28

    Three 2D Ag(I)-framework isomers were constructed from enantiopure camphor-10-sulfonic acids or racemic camphor-10-sulfonic acids, together with achiral 4-aminobenzoic acids. In complex 1, (+)-camphor-10-sulfonic acids bridge the single left-handed helices that are made up of Ag ions and 4-aminobenzoic acids, generating a homochiral 2D layer. In such a structure, the interweaving of triple left-handed homohelices was also found. It is worth noting that the helicity of complex 2 could be controlled by the handedness of the camphor-10-sulfonic acid. In complex 2, there are right-handed helical structures, including single right-handed and triple right-handed helical structures connected by (-)-camphor-10-sulfonic acids. For a comparative study, (±)-camphor-10-sulfonic acids were utilized to synthesize complex 3, in which equal numbers of right-handed or left-handed double-helical chains are created. All the complexes were characterized by single-crystal X-ray structure determination, powder X-ray diffraction, IR, TGA and element analysis. Circular dichroism spectra of complexes 1 and 2 were been studied to confirm the fact that enantiopure bridging ligands do not racemize. PMID:21264423

  16. Three 2D Ag(I)-framework isomers with helical structures controlled by the chirality of camphor-10-sulfonic acid.

    PubMed

    Guo, Peng

    2011-02-28

    Three 2D Ag(I)-framework isomers were constructed from enantiopure camphor-10-sulfonic acids or racemic camphor-10-sulfonic acids, together with achiral 4-aminobenzoic acids. In complex 1, (+)-camphor-10-sulfonic acids bridge the single left-handed helices that are made up of Ag ions and 4-aminobenzoic acids, generating a homochiral 2D layer. In such a structure, the interweaving of triple left-handed homohelices was also found. It is worth noting that the helicity of complex 2 could be controlled by the handedness of the camphor-10-sulfonic acid. In complex 2, there are right-handed helical structures, including single right-handed and triple right-handed helical structures connected by (-)-camphor-10-sulfonic acids. For a comparative study, (±)-camphor-10-sulfonic acids were utilized to synthesize complex 3, in which equal numbers of right-handed or left-handed double-helical chains are created. All the complexes were characterized by single-crystal X-ray structure determination, powder X-ray diffraction, IR, TGA and element analysis. Circular dichroism spectra of complexes 1 and 2 were been studied to confirm the fact that enantiopure bridging ligands do not racemize.

  17. Toward predicting vertical detachment energies for superhalogen anions exclusively from 2-D structures

    NASA Astrophysics Data System (ADS)

    Sikorska, Celina

    2015-04-01

    In this work, the multiple linear regression (MLR) method was applied for quantitative structure-property relationship (QSPR) modeling and predicting vertical detachment energy of superhalogen anions with descriptors calculated from the molecular structure for the first time. The square of the correlation coefficient (R2 = 0.975), the cross-validated correlation coefficient (QCV2 = 0.859), and the square of correlation coefficients of the test set (QEXT2 = 0.960) demonstrated the reliability of the model. Since the developed QSPR model does not require 3-D structure generation and thus structure optimization with extensive quantum mechanical calculations it can be further used for relatively fast designing of new superhalogen anions.

  18. 2D and 3D reconstruction and geomechanical characterization of kilometre-scale complex folded structures

    NASA Astrophysics Data System (ADS)

    Zanchi, Andrea; Agliardi, Federico; Crosta, Giovanni B.; Villa, Alberto; Bistacchi, Andrea; Iudica, Gaetano

    2015-04-01

    The geometrical, structural and geomechanical characterization of large-scale folded structures in sedimentary rocks is an important issue for different geological and geo-hazard applications (e.g. hydrocarbon and geothermal reservoir exploitation, natural rock slope stability, mining, and tunnelling). Fold geometry controls topography and the spatial distribution of rock types with different strength and permeability. Fold-related fracture systems condition the fracture intensity, degree of freedom, and overall strength of rock masses. Nevertheless, scale issues and limited accessibility or partial exposure of structures often hamper a complete characterization of these complex structures. During the last years, advances in remote survey techniques as terrestrial Lidar (TLS) allowed significant improvements in the geometrical and geological characterization of large or inaccessible outcrops. However, sound methods relating structures to rock mass geomechanical properties are yet to be developed. Here we present results obtained by integrating remote survey and field assessment techniques to characterize a folded sedimentary succession exposed in unreachable vertical rock walls. The study area is located in the frontal part of the Southern Alps near Bergamo, Italy. We analysed large-scale detachment folds developed in the Upper Triassic sedimentary cover in the Zu Limestone. Folds are parallel and disharmonic, with regular wavelengths and amplitudes of about 200-250 m. We used a Riegl VZ-1000 long-range laser scanner to obtain points clouds with nominal spacings between 5 cm and 20 cm from 9 scan positions characterized by range between 350 m and 1300 m. We fixed shadowing and occlusion effects related to fold structure exposure by filling point clouds with data collected by terrestrial digital photogrammetry (TDP). In addition, we carried out field surveys of fold-related brittle structures and their geomechanical attributes at key locations. We classified cloud

  19. Raman modes of MoS2 used as fingerprint of van der Waals interactions in 2-D crystal-based heterostructures.

    PubMed

    Zhou, Kai-Ge; Withers, Freddie; Cao, Yang; Hu, Sheng; Yu, Geliang; Casiraghi, Cinzia

    2014-10-28

    In this work, we use Raman spectroscopy as a nondestructive and rapid technique for probing the van der Waals (vdW) forces acting between two atomically thin crystals, where one is a transition metal dichalcogenide (TMDC). In this work, MoS2 is used as a Raman probe: we show that its two Raman-active phonon modes can provide information on the interaction between the two crystals. In particular, the in-plane vibration (E2g(1)) provides information on the in-plane strain, while the out-of-plane mode (A1g) gives evidence for the quality of the interfacial contact. We show that a vdW contact with MoS2 is characterized by a blue shift of +2 cm(-1) of the A1g peak. In the case of a MoS2/graphene heterostructure, the vdW contact is also characterized by a shift of +14 cm(-1) of the 2D peak of graphene. Our approach offers a very simple, nondestructive, and fast method to characterize the quality of the interface of heterostructures containing atomically thick TMDC crystals.

  20. Computational Amide I 2D IR Spectroscopy as a Probe of Protein Structure and Dynamics

    NASA Astrophysics Data System (ADS)

    Reppert, Mike; Tokmakoff, Andrei

    2016-05-01

    Two-dimensional infrared spectroscopy of amide I vibrations is increasingly being used to study the structure and dynamics of proteins and peptides. Amide I, a primarily carbonyl stretching vibration of the protein backbone, provides information on secondary structures as a result of vibrational couplings and on hydrogen-bonding contacts when isotope labeling is used to isolate specific sites. In parallel with experiments, computational models of amide I spectra that use atomistic structures from molecular dynamics simulations have evolved to calculate experimental spectra. Mixed quantum-classical models use spectroscopic maps to translate the structural information into a quantum-mechanical Hamiltonian for the spectroscopically observed vibrations. This allows one to model the spectroscopy of large proteins, disordered states, and protein conformational dynamics. With improvements in amide I models, quantitative modeling of time-dependent structural ensembles and of direct feedback between experiments and simulations is possible. We review the advances in developing these models, their theoretical basis, and current and future applications.

  1. Learning the 3-D structure of objects from 2-D views depends on shape, not format

    PubMed Central

    Tian, Moqian; Yamins, Daniel; Grill-Spector, Kalanit

    2016-01-01

    Humans can learn to recognize new objects just from observing example views. However, it is unknown what structural information enables this learning. To address this question, we manipulated the amount of structural information given to subjects during unsupervised learning by varying the format of the trained views. We then tested how format affected participants' ability to discriminate similar objects across views that were rotated 90° apart. We found that, after training, participants' performance increased and generalized to new views in the same format. Surprisingly, the improvement was similar across line drawings, shape from shading, and shape from shading + stereo even though the latter two formats provide richer depth information compared to line drawings. In contrast, participants' improvement was significantly lower when training used silhouettes, suggesting that silhouettes do not have enough information to generate a robust 3-D structure. To test whether the learned object representations were format-specific or format-invariant, we examined if learning novel objects from example views transfers across formats. We found that learning objects from example line drawings transferred to shape from shading and vice versa. These results have important implications for theories of object recognition because they suggest that (a) learning the 3-D structure of objects does not require rich structural cues during training as long as shape information of internal and external features is provided and (b) learning generates shape-based object representations independent of the training format. PMID:27153196

  2. Formation of 2D nanoparticles with block structure in simultaneous electric explosion of conductors

    SciTech Connect

    Kryzhevich, Dmitrij S. E-mail: kost@ispms.ru; Zolnikov, Konstantin P. E-mail: kost@ispms.ru; Abdrashitov, Andrei V.; Lerner, Marat I.; Psakhie, Sergey G.

    2014-11-14

    A molecular dynamics simulation of nanoparticle formation in simultaneous electric explosion of conductors is performed. Interatomic interaction is described using potentials calculated in the framework of the embedded atom method. High-rate heating results in failure of the conductors with the formation of nanoparticles. The influence of the heating rate, temperature distribution over the specimen cross-section and the distance between simultaneously exploded conductors on the structure of formed nanoparticles is studied. The calculation results show that the electric explosion of conductors allows the formation of nanoparticles with block structure.

  3. Mercury (I) nitroprusside: A 2D structure supported on homometallic interactions

    NASA Astrophysics Data System (ADS)

    Osiry, H.; Cano, A.; Reguera, L.; Lemus-Santana, A. A.; Reguera, E.

    2015-01-01

    The pentacyanonitrosylferrate complex anion, [Fe(CN)5NO]2-, forms an insoluble solid with Hg(I) ion, of formula unit Hg2[Fe(CN)5NO]·2H2O, whose crystal structure and related properties are unknown. This contribution reports the preparation of that compound by the precipitation method and its structural study from X-ray powder patterns complemented with spectroscopic information from IR, Raman, and UV-vis techniques. The crystal structure was solved ab initio and then refined using the Rietveld method. The solid crystallizes with a triclinic unit cell, in the P-1 space group, with cell parameters a=10.1202(12), b=10.1000(13), c=7.4704(11) Å; α=110.664(10), β=110.114(10), γ=104.724(8) °. Within the unit cell, two formula units are accommodated (Z=2). It adopts a layered structure related with the coordination of the equatorial CN groups at their N end to the Hg atoms while the axial CN ligand remains unlinked. Within the layers neighboring Hg2[Fe(CN)5NO] building units remain linked through four relatively strong Hg-Hg interactions, with an interatomic distance of 2.549(3) Å. The charge donation from the equatorial CN groups through their 5σ orbitals results into an increase for the electron density on the Hg atoms, which strengths the Hg-Hg bond. In the Raman spectrum, that metal-metal bond is detected as a stretching vibration band at 167 cm-1. The available free volume between neighboring layers accommodates two water molecules, which are stabilized within the framework through hydrogen bonds with the N end of the unlinked axial CN group. The removal of these weakly bonded water molecules results in structural disorder for the material 3D framework.

  4. Wave propagation in a 2D nonlinear structural acoustic waveguide using asymptotic expansions of wavenumbers

    NASA Astrophysics Data System (ADS)

    Vijay Prakash, S.; Sonti, Venkata R.

    2016-02-01

    Nonlinear acoustic wave propagation in an infinite rectangular waveguide is investigated. The upper boundary of this waveguide is a nonlinear elastic plate, whereas the lower boundary is rigid. The fluid is assumed to be inviscid with zero mean flow. The focus is restricted to non-planar modes having finite amplitudes. The approximate solution to the acoustic velocity potential of an amplitude modulated pulse is found using the method of multiple scales (MMS) involving both space and time. The calculations are presented up to the third order of the small parameter. It is found that at some frequencies the amplitude modulation is governed by the Nonlinear Schrödinger equation (NLSE). The first objective here is to study the nonlinear term in the NLSE. The sign of the nonlinear term in the NLSE plays a role in determining the stability of the amplitude modulation. Secondly, at other frequencies, the primary pulse interacts with its higher harmonics, as do two or more primary pulses with their resultant higher harmonics. This happens when the phase speeds of the waves match and the objective is to identify the frequencies of such interactions. For both the objectives, asymptotic coupled wavenumber expansions for the linear dispersion relation are required for an intermediate fluid loading. The novelty of this work lies in obtaining the asymptotic expansions and using them for predicting the sign change of the nonlinear term at various frequencies. It is found that when the coupled wavenumbers approach the uncoupled pressure-release wavenumbers, the amplitude modulation is stable. On the other hand, near the rigid-duct wavenumbers, the amplitude modulation is unstable. Also, as a further contribution, these wavenumber expansions are used to identify the frequencies of the higher harmonic interactions. And lastly, the solution for the amplitude modulation derived through the MMS is validated using these asymptotic expansions.

  5. Reverse modeling of 2D and 3D diapiric salt structures

    NASA Astrophysics Data System (ADS)

    Fernandez, N.; Kaus, B.

    2013-12-01

    Mechanical forward modeling of salt diapirs formed by two different processes (differential loading and buoyancy driven) has been widely performed with numerical codes in many studies, whereas works focusing on the dynamic retro-deformation of such structures remain scarce. Buoyancy driven diapirs, in which the density difference between salt and overburden induces upward motion of salt, have been successfully retro-deformed in two and three dimensions using simple rheologies for the salt and overburden (e.g., Kaus & Podladchikov 2001). However, retro-deformation of down-building diapirs (syndepositional process in which salt structures grow while sediments are being deposited) using mechanical codes has only been done in two dimensions (e.g., Ismael-Zadeh et al. 2001), even though the importance of three-dimensionality in salt diapirism is accepted. We have used the two-dimensional visco-elasto-plastic finite element code MILAMIN_VEP to perform both forward and backward simulations and to check the validity of a reversed time step method (Kaus & Podladchikov 2001 and Ismael-Zadeh et al. 2001) for a wide range of parameters, variable sedimentation rates, and for non-linear rheologies. Forward simulations are run until the salt layer is exhausted and then a reverse time step is applied in order to retro-deform the model. Down-building process was mimicked using a fast-erosion condition at the surface, which keeps it flat and redistributes material at every time step. Initially, we have tested our method by retro-deforming salt structures that develop from an interface that is sinusoidally perturbed. More realistic simulations were performed by starting with randomly perturbed salt interface and using different rheological parameters for the salt and the overburden as well as variable sedimentation rates. Once the method has been proved successful for different parameters in two dimensions, the finite differences parallel code LaMEM has also been used to dynamically

  6. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    PubMed

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid.

  7. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    PubMed

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid. PMID:27363680

  8. Investigation of 2D laterally dispersive photonic crystal structures : LDRD 33602 final report.

    SciTech Connect

    Subramania,Ganapathi Subramanian; Vawter, Gregory Allen; Wendt, Joel Robert; Peake, Gregory Merwin; Guo, Junpeng; Peters, David William; Hadley, G. Ronald

    2003-12-01

    Artificially structured photonic lattice materials are commonly investigated for their unique ability to block and guide light. However, an exciting aspect of photonic lattices which has received relatively little attention is the extremely high refractive index dispersion within the range of frequencies capable of propagating within the photonic lattice material. In fact, it has been proposed that a negative refractive index may be realized with the correct photonic lattice configuration. This report summarizes our investigation, both numerically and experimentally, into the design and performance of such photonic lattice materials intended to optimize the dispersion of refractive index in order to realize new classes of photonic devices.

  9. SPE-LEEM Studies on the Surface and Electronic Structure of 2-D Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Yeh, Po-Chun; Jin, Wencan; Zaki, Nader; Zhang, Datong; Sadowski, Jerzy; Al-Mahboob, Abdullah; van de Zande, Arend; Chenet, Daniel; Dadap, Jerry; Herman, Irving; Sutter, Petter; Hone, James; Osgood, Richard

    2014-03-01

    In this work, we studied the surface and electronic structure of monolayer and few-layer exfoliated MoS2 and WSe2, as well as chemical-vapor-deposition (CVD) grown MoS2, using Spectroscopic Photoemission and Low Energy Electron Microscope (SPE-LEEM). LEEM measurements reveal that, unlike exfoliated MoS2, CVD-grown MoS2 exhibits grain-boundary alterations due to surface strain. However, LEEM and micro-probe low energy electron diffraction show that the quality of CVD-grown MoS2 is comparable to that of exfoliated MoS2. Micrometer-scale angle-resolved photoemission spectroscopy (ARPES) measurement on exfoliated MoS2 and WSe2 single-crystals provides direct evidence for the shifting of the valence band maximum from Γ to K, when the layer number is thinned down to one, as predicted by density functional theory. Our measurements of the k-space resolved electronic structure allow for further comparison with other theoretical predictions and with transport measurements. Session I and II

  10. Pore formation by antimicrobial peptides: structural tendencies in bulk and quasi-2D membrane systems

    NASA Astrophysics Data System (ADS)

    Gordon, Vernita; Yang, Lihua; Davis, Matthew; Som, A.; Tew, G.; Wong, Gerard

    2007-03-01

    Antimicrobial peptides are cationic, amphiphilic structures that are key components of innate immunity. A prototypical family of synthetic analogs are the phenylene ethynylene antimicrobial oligomers (AMOs), which have hydrophobic alkyl chains connected to cationic hydrophilic regions. Synchrotron small-angle x-ray scattering (SAXS) shows that when AMO is mixed with concentrated model membranes, initially in the form of Small Unilamellar Vesicles, the sample forms the inverted hexagonal phase. This is a 3-dimensional phase characterized by a regular array of size-defined water channels. We demonstrate how this structural tendency is expressed when AMOs interact with dilute model membranes in the form of Giant Unilamellar Vesicles (GUVs). Using confocal microscopy, we see that applying AMO to the GUVs causes small encapsulated molecules to be released while large molecules are retained, indicating that size-defined pores have been created. Examining the partial release of polydisperse intermediately-sized molecules allows a closer measurement of the pore size, and there are indications that this single-vesicle microscopy will allow elucidation of the kinetics of the pore-forming process.

  11. Two novel 2D lanthanide sulfate frameworks: Syntheses, structures, and luminescence properties

    NASA Astrophysics Data System (ADS)

    Li, Zhong-Yi; Zhang, Chi; Zhang, Fu-Li; Zhang, Fu-Qiang; Zhang, Xiang-Fei; Li, Su-Zhi; Cao, Guang-Xiu; Zhai, Bin

    2016-03-01

    Two novel lanthanide-sulfate compounds, [Ln2(SO4)3(H2O)8] (Ln = Tb (1) and Dy (2)), have been synthesized under hydrothermal reactions. X-ray crystal structure analyses reveal that 1 and 2 are isomorphous and crystallize in monoclinic C2/c pace group, showing a layered structure. The layers bear a rare quasi-honeycomb metal arrangement, which is fastened by μ3 = η1:η1:η1 and μ2 = η1:η1 sulfates. If assigning the μ3 = η1:η1:η1 sulfate as a 3-connected node and the Ln3+ ion as a 4-connected node, the network can be rationalized as a binodal (3,4)-connected V2O5 topology with a Schäfli symbol of (42·63·8) (42·6). In addition, the infrared, thermogravimetric analysis and luminescent properties were also studied. Complexes 1 and 2 exhibit outstanding thermal stability and characteristic terbium and dysprosium luminescence.

  12. Scaling Analysis of Ocean Surface Turbulent Heterogeneities from Satellite Remote Sensing: Use of 2D Structure Functions.

    PubMed

    Renosh, P R; Schmitt, Francois G; Loisel, Hubert

    2015-01-01

    Satellite remote sensing observations allow the ocean surface to be sampled synoptically over large spatio-temporal scales. The images provided from visible and thermal infrared satellite observations are widely used in physical, biological, and ecological oceanography. The present work proposes a method to understand the multi-scaling properties of satellite products such as the Chlorophyll-a (Chl-a), and the Sea Surface Temperature (SST), rarely studied. The specific objectives of this study are to show how the small scale heterogeneities of satellite images can be characterised using tools borrowed from the fields of turbulence. For that purpose, we show how the structure function, which is classically used in the frame of scaling time series analysis, can be used also in 2D. The main advantage of this method is that it can be applied to process images which have missing data. Based on both simulated and real images, we demonstrate that coarse-graining (CG) of a gradient modulus transform of the original image does not provide correct scaling exponents. We show, using a fractional Brownian simulation in 2D, that the structure function (SF) can be used with randomly sampled couple of points, and verify that 1 million of couple of points provides enough statistics.

  13. Scaling Analysis of Ocean Surface Turbulent Heterogeneities from Satellite Remote Sensing: Use of 2D Structure Functions

    PubMed Central

    Renosh, P. R.; Schmitt, Francois G.; Loisel, Hubert

    2015-01-01

    Satellite remote sensing observations allow the ocean surface to be sampled synoptically over large spatio-temporal scales. The images provided from visible and thermal infrared satellite observations are widely used in physical, biological, and ecological oceanography. The present work proposes a method to understand the multi-scaling properties of satellite products such as the Chlorophyll-a (Chl-a), and the Sea Surface Temperature (SST), rarely studied. The specific objectives of this study are to show how the small scale heterogeneities of satellite images can be characterised using tools borrowed from the fields of turbulence. For that purpose, we show how the structure function, which is classically used in the frame of scaling time series analysis, can be used also in 2D. The main advantage of this method is that it can be applied to process images which have missing data. Based on both simulated and real images, we demonstrate that coarse-graining (CG) of a gradient modulus transform of the original image does not provide correct scaling exponents. We show, using a fractional Brownian simulation in 2D, that the structure function (SF) can be used with randomly sampled couple of points, and verify that 1 million of couple of points provides enough statistics. PMID:26017551

  14. Electronic Structure calculations in a 2D SixGe1-x alloy under an applied electric field

    NASA Astrophysics Data System (ADS)

    Padilha, José. Eduardo; Pontes, Renato B.; Seixas, Leandro; da Silva, António J. R.; Fazzio, Adalberto

    2013-03-01

    The recent advances and promises in nanoscience and nanotechnology have been focused on hexagonal materials, mainly on carbon-based nanostructures. Recently, new candidates have been raised, where the greatest efforts are devoted to a new hexagonal and buckled material made of silicon, named Silicene. This new material presents an energy gap due to spin-orbit interaction of approximately 1.5 meV, where the measurement of quantum spin Hall effect(QSHE) can be made experimentally. Some investigations also show that the QSHE in 2D low-buckled hexagonal structures of germanium is present. Since the similarities, and at the same time the differences, between Si and Ge, over the years, have motivated a lot of investigations in these materials. In this work we performed systematic investigations on the electronic structure and band topology in both ordered and disordered SixGe1-x alloys monolayer with 2D honeycomb geometry by first-principles calculations. We show that an applied electric field can tune the gap size for both alloys. However, as a function of electric field, the disordered alloy presents a W-shaped behavior, similarly to the pure Si or Ge, whereas for the ordered alloy a V-shaped behavior is observed. This work is supported by CAPES, CNPq and FAPESP.

  15. Structure elucidation of organic compounds from natural sources using 1D and 2D NMR techniques

    NASA Astrophysics Data System (ADS)

    Topcu, Gulacti; Ulubelen, Ayhan

    2007-05-01

    In our continuing studies on Lamiaceae family plants including Salvia, Teucrium, Ajuga, Sideritis, Nepeta and Lavandula growing in Anatolia, many terpenoids, consisting of over 50 distinct triterpenoids and steroids, and over 200 diterpenoids, several sesterterpenoids and sesquiterpenoids along with many flavonoids and other phenolic compounds have been isolated. For Salvia species abietanes, for Teucrium and Ajuga species neo-clerodanes for Sideritis species ent-kaurane diterpenes are characteristic while nepetalactones are specific for Nepeta species. In this review article, only some interesting and different type of skeleton having constituents, namely rearranged, nor- or rare diterpenes, isolated from these species will be presented. For structure elucidation of these natural diterpenoids intensive one- and two-dimensional NMR techniques ( 1H, 13C, APT, DEPT, NOE/NOESY, 1H- 1H COSY, HETCOR, COLOC, HMQC/HSQC, HMBC, SINEPT) were used besides mass and some other spectroscopic methods.

  16. Algorithms for the automatic generation of 2-D structured multi-block grids

    NASA Technical Reports Server (NTRS)

    Schoenfeld, Thilo; Weinerfelt, Per; Jenssen, Carl B.

    1995-01-01

    Two different approaches to the fully automatic generation of structured multi-block grids in two dimensions are presented. The work aims to simplify the user interactivity necessary for the definition of a multiple block grid topology. The first approach is based on an advancing front method commonly used for the generation of unstructured grids. The original algorithm has been modified toward the generation of large quadrilateral elements. The second method is based on the divide-and-conquer paradigm with the global domain recursively partitioned into sub-domains. For either method each of the resulting blocks is then meshed using transfinite interpolation and elliptic smoothing. The applicability of these methods to practical problems is demonstrated for typical geometries of fluid dynamics.

  17. 2D transition-metal diselenides: phase segregation, electronic structure, and magnetism.

    PubMed

    Manchanda, Priyanka; Skomski, Ralph

    2016-02-17

    Density-functional theory is used to investigate the phase-segregation behavior of two-dimensional transition-metal dichalcogenides, which are of current interest as beyond-graphene materials for optoelectronic and spintronic applications. Our focus is on the behavior of W1-x V x Se2 monolayers, whose end members are semiconducting WSe2 and ferromagnetic VSe2. The energetics favors phase segregation, but the spinodal decomposition temperature is rather low, about 420 K. The addition of V leads to a transition from a nonmagnetic semiconductor to a metallic ferromagnet, with a ferromagnetic moment of about 1.0 μ B per V atom. The transition is caused by a p-type doping mechanism, which shifts the Fermi level into the valence band. The finite-temperature structure and magnetism of the diselenide systems are discussed in terms of Onsager-type critical fluctuations and Bruggeman effective-medium behavior.

  18. 2D transition-metal diselenides: phase segregation, electronic structure, and magnetism

    NASA Astrophysics Data System (ADS)

    Manchanda, Priyanka; Skomski, Ralph

    2016-02-01

    Density-functional theory is used to investigate the phase-segregation behavior of two-dimensional transition-metal dichalcogenides, which are of current interest as beyond-graphene materials for optoelectronic and spintronic applications. Our focus is on the behavior of W1-x V x Se2 monolayers, whose end members are semiconducting WSe2 and ferromagnetic VSe2. The energetics favors phase segregation, but the spinodal decomposition temperature is rather low, about 420 K. The addition of V leads to a transition from a nonmagnetic semiconductor to a metallic ferromagnet, with a ferromagnetic moment of about 1.0 μ B per V atom. The transition is caused by a p-type doping mechanism, which shifts the Fermi level into the valence band. The finite-temperature structure and magnetism of the diselenide systems are discussed in terms of Onsager-type critical fluctuations and Bruggeman effective-medium behavior.

  19. Conductance based characterization of structure and hopping site density in 2D molecule-nanoparticle arrays.

    PubMed

    McCold, Cliff E; Fu, Qiang; Howe, Jane Y; Hihath, Joshua

    2015-09-28

    Composite molecule-nanoparticle hybrid systems have recently emerged as important materials for applications ranging from chemical sensing to nanoscale electronics. However, creating reproducible and repeatable composite materials with precise properties has remained one of the primary challenges to the implementation of these technologies. Understanding the sources of variation that dominate the assembly and transport behavior is essential for the advancement of nanoparticle-array based devices. In this work, we use a combination of charge-transport measurements, electron microscopy, and optical characterization techniques to determine the role of morphology and structure on the charge transport properties of 2-dimensional monolayer arrays of molecularly-interlinked Au nanoparticles. Using these techniques we are able to determine the role of both assembly-dependent and particle-dependent defects on the conductivities of the films. These results demonstrate that assembly processes dominate the dispersion of conductance values, while nanoparticle and ligand features dictate the mean value of the conductance. By performing a systematic study of the conductance of these arrays as a function of nanoparticle size we are able to extract the carrier mobility for specific molecular ligands. We show that nanoparticle polydispersity correlates with the void density in the array, and that because of this correlation it is possible to accurately determine the void density within the array directly from conductance measurements. These results demonstrate that conductance-based measurements can be used to accurately and non-destructively determine the morphological and structural properties of these hybrid arrays, and thus provide a characterization platform that helps move 2-dimensional nanoparticle arrays toward robust and reproducible electronic systems.

  20. Four divalent transition metal carboxyarylphosphonate compounds: Hydrothermal synthesis, structural chemistry and generalized 2D FTIR correlation spectroscopy studies

    SciTech Connect

    Lei Ran; Chai Xiaochuan; Mei Hongxin; Zhang Hanhui; Chen Yiping; Sun Yanqiong

    2010-07-15

    Four divalent transition metal carboxyarylphosphonates, [Ni(4,4'-bipy)H{sub 2}L{sup 1}(HL{sup 1}){sub 2}(H{sub 2}O){sub 2}].2H{sub 2}O 1, [Ni{sub 2}(4,4'-bipy)(L{sup 2})(OH)(H{sub 2}O){sub 2}].3H{sub 2}O 2, Mn(phen){sub 2}(H{sub 2}L{sup 1}){sub 2}3 and Mn(phen)(HL{sup 2}) 4 (H{sub 3}L{sup 1}=p-H{sub 2}O{sub 3}PCH{sub 2}-C{sub 6}H{sub 4}-COOH, H{sub 3}L{sup 2}=m-H{sub 2}O{sub 3}PCH{sub 2}-C{sub 6}H{sub 4}-COOH, 4,4'-bipy=4,4'-bipyridine, phen=1,10-phenanthroline) were synthesized under hydrothermal conditions. 1 features 1D linear chains built from Ni(II) ions bridging 4,4'-bipy. In 2, neighboring Ni{sub 4} cluster units are connected by pairs of H{sub 3}L{sup 2} ligands to form 1D double-crankshaft chains, which are interconnected by pairs of 4,4'-bipy into 2D sheets. 3 exhibits 2D supramolecular layers via the R{sub 2}{sup 2}(8) ringed hydrogen bonding units. 4 has 1D ladderlike chains, in which the 4-membered rings are cross-linked by the organic moieties of the H{sub 3}L{sup 2} ligands. Additionally, 2D FTIR correlation analysis is applied with thermal and magnetic perturbation to clarify the structural changes of functional groups from H{sub 3}L{sup 1} and H{sub 3}L{sup 2} ligands in the compounds more efficiently. - Graphical abstract: A series of divalent transition metal carboxyarylphosphonate compounds were synthesized under hydrothermal conditions. The figure displays 2D sheet structure with large windows in compound 2.

  1. Competing stability modes in vortex structure formation

    NASA Astrophysics Data System (ADS)

    Garrett, Stephen; Gostelow, J. Paul; Rona, Aldo; McMullan, W. Andrew

    2015-11-01

    Nose cones and turbine blades have rotating components and represent very practical geometries for which the behavior of vortex structures is not completely understood. These two different physical cases demonstrate a common theme of competition between mode and vortex types. The literature concerning boundary-layer transition over rotating cones presents clear evidence of an alternative instability mode leading to counter-rotating vortex pairs, consistent with a centrifugal instability. This is in contrast to co-rotating vortices present over rotating disks that arise from crossflow effects. It is demonstrated analytically that this mode competes with the crossflow mode and is dominant only over slender cones. Predictions are aligned with experimental measurements over slender cones. Concurrent experimental work on the flow over swept cylinders shows that organized fine-scale streamwise vorticity occurs more frequently on convex surfaces than is appreciated. The conventional view of purely two-dimensional laminar boundary layers following blunt leading edges is not realistic and such boundary layers need to be treated three-dimensionally, particularly when sweep is present. The vortical structures are counter-rotating for normal cylinders and co-rotating under high sweep conditions. Crossflow instabilities may have a major role to play in the transition process but the streamline curvature mode is still present, and seemingly unchanged, when the boundary layer becomes turbulent.

  2. A novel 2-D transition metal cyanide membrane: Modeling, structural, magnetic, and functional characterization

    NASA Astrophysics Data System (ADS)

    Goss, Marcus

    A novel 2-dimensional crystalline material composed of cyanide-bridged metal nanosheets with a square planar framework has been prepared. This material, similar to Hofmann clathrates, has a variety of interesting properties. The material is crystalline and possesses characteristics that include magnetic properties, electronic properties and useful structural features. They have recently been exfoliated into individual crystalline sheets. These sheets show a strong potential for use as ion selective membranes. Performance improvements in water purification and desalination by reverse osmosis methods owing to their single atom thickness is possible. A series of dynamic molecular simulations has provided an understanding of the mechanism for water permeability and salt rejection. Energy profiles for the passage of water and ionic species through the porous areas of these nanosheets have been built and reported. Performance estimates of the efficacy of this novel material for use as an ion selective membrane such as an improved desalination RO membrane are presented. Experiments in synthesis and exfoliation of this class of cyanide-bridged transition metal complex were conducted and the results are presented. A preliminary investigation into the magnetic properties of these materials is included.

  3. Theoretical predictions on the electronic structure and charge carrier mobility in 2D Phosphorus sheets

    PubMed Central

    Xiao, Jin; Long, Mengqiu; Zhang, Xiaojiao; Ouyang, Jun; Xu, Hui; Gao, Yongli

    2015-01-01

    We have investigated the electronic structure and carrier mobility of four types of phosphorous monolayer sheet (α-P, β-P,γ-P and δ-P) using density functional theory combined with Boltzmann transport method and relaxation time approximation. It is shown that α-P, β-P and γ-P are indirect gap semiconductors, while δ-P is a direct one. All four sheets have ultrahigh carrier mobility and show anisotropy in-plane. The highest mobility value is ~3 × 105 cm2V−1s−1, which is comparable to that of graphene. Because of the huge difference between the hole and electron mobilities, α-P, γ-P and δ-P sheets can be considered as n-type semiconductors, and β-P sheet can be considered as a p-type semiconductor. Our results suggest that phosphorous monolayer sheets can be considered as a new type of two dimensional materials for applications in optoelectronics and nanoelectronic devices. PMID:26035176

  4. Structure and properties of phosphorene-like IV-VI 2D materials

    NASA Astrophysics Data System (ADS)

    Ma, Zhinan; Wang, Bo; Ou, Liangkai; Zhang, Yan; Zhang, Xu; Zhou, Zhen

    2016-10-01

    Because of the excellent physical and chemical properties of phosphorene, phosphorene and phosphorene-like materials have attracted extensive attention. Since phosphorus belongs to group V, some group IV-VI compounds could also form phosphorene-like configurations. In this work, GeO, SnO, GeS, and SnS monolayers were constructed to investigate the structural and electronic properties by employing first-principles computations. Phonon spectra suggest that these monolayers are dynamically stable and could be realized in experiments. These monolayers are all semiconductors with the band gaps of 2.26 ∼ 4.13 eV. Based on the monolayers, GeO, SnO, GeS, and SnS bilayers were also constructed. The band gaps of these bilayers are smaller than those of the corresponding monolayers. Moreover, the optical properties of these monolayers and bilayers were calculated, and the results indicate that the SnO, GeS and SnS bilayers exhibit obvious optical absorption in the visible spectrum. All the results suggest that phosphorene-like IV-VI materials are promising candidates for electronic and optical devices.

  5. Structure and properties of phosphorene-like IV-VI 2D materials.

    PubMed

    Ma, Zhinan; Wang, Bo; Ou, Liangkai; Zhang, Yan; Zhang, Xu; Zhou, Zhen

    2016-10-14

    Because of the excellent physical and chemical properties of phosphorene, phosphorene and phosphorene-like materials have attracted extensive attention. Since phosphorus belongs to group V, some group IV-VI compounds could also form phosphorene-like configurations. In this work, GeO, SnO, GeS, and SnS monolayers were constructed to investigate the structural and electronic properties by employing first-principles computations. Phonon spectra suggest that these monolayers are dynamically stable and could be realized in experiments. These monolayers are all semiconductors with the band gaps of 2.26 ∼ 4.13 eV. Based on the monolayers, GeO, SnO, GeS, and SnS bilayers were also constructed. The band gaps of these bilayers are smaller than those of the corresponding monolayers. Moreover, the optical properties of these monolayers and bilayers were calculated, and the results indicate that the SnO, GeS and SnS bilayers exhibit obvious optical absorption in the visible spectrum. All the results suggest that phosphorene-like IV-VI materials are promising candidates for electronic and optical devices.

  6. Structure and properties of phosphorene-like IV-VI 2D materials.

    PubMed

    Ma, Zhinan; Wang, Bo; Ou, Liangkai; Zhang, Yan; Zhang, Xu; Zhou, Zhen

    2016-10-14

    Because of the excellent physical and chemical properties of phosphorene, phosphorene and phosphorene-like materials have attracted extensive attention. Since phosphorus belongs to group V, some group IV-VI compounds could also form phosphorene-like configurations. In this work, GeO, SnO, GeS, and SnS monolayers were constructed to investigate the structural and electronic properties by employing first-principles computations. Phonon spectra suggest that these monolayers are dynamically stable and could be realized in experiments. These monolayers are all semiconductors with the band gaps of 2.26 ∼ 4.13 eV. Based on the monolayers, GeO, SnO, GeS, and SnS bilayers were also constructed. The band gaps of these bilayers are smaller than those of the corresponding monolayers. Moreover, the optical properties of these monolayers and bilayers were calculated, and the results indicate that the SnO, GeS and SnS bilayers exhibit obvious optical absorption in the visible spectrum. All the results suggest that phosphorene-like IV-VI materials are promising candidates for electronic and optical devices. PMID:27608201

  7. Unusual Domain Structure and Filamentary Superfluidity for 2D Hard-Core Bosons in Insulating Charge-Ordered Phase

    NASA Astrophysics Data System (ADS)

    Panov, Yu. D.; Moskvin, A. S.; Rybakov, F. N.; Borisov, A. B.

    2016-01-01

    We made use of a special algorithm for compute unified device architecture for NVIDIA graphics cards, a nonlinear conjugate-gradient method to minimize energy functional, and Monte-Carlo technique to directly observe the forming of the ground state configuration for the 2D hard-core bosons by lowering the temperature and its evolution with deviation away from half-filling. The novel technique allowed us to examine earlier implications and uncover novel features of the phase transitions, in particular, look upon the nucleation of the odd domain structure, emergence of filamentary superfluidity nucleated at the antiphase domain walls of the charge-ordered phase, and nucleation and evolution of different topological structures.

  8. Dihydrofolate reductase: Sequential resonance assignments using 2D and 3D NMR and secondary structure determination in solution

    SciTech Connect

    Carr, M.D.; Birdsall, B.; Jimenez-Barbero, J.; Polshakov, V.I.; McCormick, J.E.; Feeney, J.; Frenkiel, T.A.; Bauer, C.J. ); Roberts, G.C.K. )

    1991-06-25

    Three-dimensional (3D) heteronuclear NMR techniques have been used to make sequential {sup 1}H and {sup 15}H resonance assignments for most of the residues of Lactobacillus casei dihydrofolate reductase (DHFR), a monomeric protein of molecular mass 18,300 Da. A uniformly {sup 15}N-labeled sample of the protein was prepared and its complex with methotrexate (MTX) studied by 3D {sup 15}N/{sup 1}H nuclear Overhauserheteronuclear multiple quantum coherence (NOESY-HMQC), Harmann-Hahn-heteronuclear multiple quantum coherence (HOHAHA-HMQC), and HMQC-NOESY-HMQC experiments. These experiments overcame most of the spectral overlap problems caused by chemical shift degeneracies in 2D spectra and allowed the {sup 1}H-{sup 1}H through-space and through-bond connectivities to be identified unambiguously, leading to the resonance assignments. The novel HMQC-NOESY-HMQC experiment allows NOE cross peaks to be detected between NH protons even when their {sup 1}H chemical shifts are degenerate as long as the amide {sup 15}N chemical shifts are nondegenerate. The 3D experiments, in combination with conventional 2D NOESY, COSY, and HOHAHA experiments on unlabelled and selectively deuterated DHFR, provide backbone assignments for 146 of the 162 residues and side-chain assignments for 104 residues of the protein. Data from the NOE-based experiments and identification of the slowly exchanging amide protons provide detailed information about the secondary structure of the binary complex of the protein with methotrexate.

  9. MIA-QSAR: a simple 2D image-based approach for quantitative structure activity relationship analysis

    NASA Astrophysics Data System (ADS)

    Freitas, Matheus P.; Brown, Steven D.; Martins, José A.

    2005-03-01

    An accessible and quite simple QSAR method, based on 2D image analysis, is reported. A case study is carried out in order to compare this model with a previously reported sophisticated methodology. A well known set of ( S)- N-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methoxybenzamides, compounds with affinity to the dopamine D 2 receptor subtype, was divided in 40 calibration compounds and 18 test compounds and the descriptors were generated from pixels of 2D structures of each compound, which can be drawn with aid of any appropriate program. Bilinear (conventional) PLS was utilized as the regression method and leave-one-out cross-validation was performed using the NIPALS algorithm. The good predicted Q2 value obtained for the series of test compounds (0.58), together with the similar prediction quality obtained to other data sets (nAChR ligands, HIV protease inhibitors, COX-2 inhibitors and anxiolytic agents), suggests that the model is robust and seems to be as applicable as more complex methods.

  10. Computation of self-field hysteresis losses in conductors with helicoidal structure using a 2D finite element method

    NASA Astrophysics Data System (ADS)

    Stenvall, A.; Siahrang, M.; Grilli, F.; Sirois, F.

    2013-04-01

    It is well known that twisting current-carrying conductors helps to reduce their coupling losses. However, the impact of twisting on self-field hysteresis losses has not been as extensively investigated as that on the reduction of coupling losses. This is mostly because the reduction of coupling losses has been an important issue to tackle in the past, and it is not possible to consider twisting within the classical two-dimensional (2D) approaches for the computation of self-field hysteresis losses. Recently, numerical codes considering the effect of twisting in continuous symmetries have appeared. For general three-dimensional (3D) simulations, one issue is that no robust, widely accepted and easy to obtain model for expressing the relationship between the current density and the electric field is available. On the other hand, we can consider that in these helicoidal structures currents flow only along the helicoidal trajectories. This approach allows one to use the scalar power-law for superconductor resistivity and makes the eddy current approach to a solution of a hysteresis loss problem feasible. In this paper we use the finite element method to solve the eddy current model in helicoidal structures in 2D domains utilizing the helicoidal symmetry. The developed tool uses the full 3D geometry but allows discretization which takes advantage of the helicoidal symmetry to reduce the computational domain to a 2D one. We utilize in this tool the non-linear power law for modelling the resistivity in the superconducting regions and study how the self-field losses are influenced by the twisting of a 10-filament wire. Additionally, in the case of high aspect ratio tapes, we compare the results computed with the new tool and a one-dimensional program based on the integral equation method and developed for simulating single layer power cables made of ReBCO coated conductors. Finally, we discuss modelling issues and present open questions related to helicoidal structures

  11. Simultaneous image segmentation and medial structure estimation: application to 2D and 3D vessel tree extraction

    NASA Astrophysics Data System (ADS)

    Makram-Ebeid, Sherif; Stawiaski, Jean; Pizaine, Guillaume

    2011-03-01

    We propose a variational approach which combines automatic segmentation and medial structure extraction in a single computationally efficient algorithm. In this paper, we apply our approach to the analysis of vessels in 2D X-ray angiography and 3D X-ray rotational angiography of the brain. Other variational methods proposed in the literature encode the medial structure of vessel trees as a skeleton with associated vessel radii. In contrast, our method provides a dense smooth level set map which sign provides the segmentation. The ridges of this map define the segmented regions skeleton. The differential structure of the smooth map (in particular the Hessian) allows the discrimination between tubular and other structures. In 3D, both circular and non-circular tubular cross-sections and tubular branching can be handled conveniently. This algorithm allows accurate segmentation of complex vessel structures. It also provides key tools for extracting anatomically labeled vessel tree graphs and for dealing with challenging issues like kissing vessel discrimination and separation of entangled 3D vessel trees.

  12. Insights into the growth of bismuth nanoparticles on 2D structured BiOCl photocatalysts: an in situ TEM investigation.

    PubMed

    Chang, Xiaofeng; Wang, Shuangbao; Qi, Qi; Gondal, Mohammed A; Rashid, Siddique G; Gao, Si; Yang, Deyuan; Shen, Kai; Xu, Qingyu; Wang, Peng

    2015-09-28

    The synthetic techniques for novel photocatalytic crystals had evolved by a trial-and-error process that spanned more than two decades, and an insight into the photocatalytic crystal growth process is a challenging area and prerequisite for achieving an excellent photoactivity. Bismuth nanoparticle based hybrids, such as Bi/BiOCl composites, have recently been investigated as highly efficient photocatalytic systems because of the localized surface plasmon resonance (LSPR) of nanostructured bismuth. In this work, the observation towards the formation and growth of bismuth nanoparticles onto 2D structured BiOCl photocatalysts has been performed using a transmission electron microscope (TEM) directly in real time. The growth of bismuth nanoparticles on BiOCl nanosheets can be emulated and speeded up driven by the electron beam (e(-) beam) in TEM. The crystallinity, growth and the elemental evolution during the formation of bismuth nanoparticles have also been probed in this work.

  13. Exploring the Structure and Chemical Activity of 2-D Gold Islands on Graphene Moire/Ru(0001)

    SciTech Connect

    Xu, Y.; Semidey-Flecha, Lymarie; Liu, L.; Zhou, Zihao; Goodman, D. Wayne

    2011-01-01

    Au deposited on Ru(0001)-supported extended, continuous graphene moiré forms large 2-D islands at room temperature that are several nanometers in diameter but only 0.55 nm in height, in the apparent absence of typical binding sites such as defects and adsorbates. These Au islands conform to the corrugation of the underlying graphene and display commensurate moiré patterns. Several extended Au structure models on graphene/Ru(0001) are examined using density functional theory calculations. Close-packed Au overlayers are energetically more stable, but all interact weakly with the support. Preliminary tests found the Au islands/graphene/Ru(0001) surface to be active for CO oxidation at cryogenic temperature, which suggests that the Au itself is the locus of catalytic activity.

  14. Scaling Analysis of Ocean Surface Turbulent Heterogeneities from Satellite Remote Sensing: Use of 2D Structure Functions, methodology and applications

    NASA Astrophysics Data System (ADS)

    Schmitt, F. G.; Pannimpullath Remanan, R.; Loisel, H.

    2015-12-01

    Satellite remote sensing observations allow the ocean surface to be sampled over large spatio-temporal scales. The images provided from visible and thermal infrared satellite observations are widely used in physical, biological, and ecological oceanography. The present work proposes a method to understand the multi-scaling properties of satellite products such as the Chlorophyll-a (Chl-a), and the Sea Surface Temperature (SST). The specific objectives of this study are to show how the small scale heterogeneities of satellite images can be characterised using tools borrowed from the fields of turbulence. We show how the structure function, which is classically used in the frame of scaling time series analysis, can be used also in 2D. The main advantage of this method is that it can be applied to process images which have missing data. Based on both simulated and real images, we demonstrate that coarse-graining (CG) of a gradient modulus transform of the original image does not provide correct scaling exponents. We show, using a fractional Brownian simulation in 2D, that the structure function (SF) can be used with randomly sampled couple of points, and verify that 1 million of couple of points provides enough statistics. After this methodological study, some applications are presented: the nonlinear moment function ζ(q) is fitted using the lognormal model with 2 parameters, the Hurst index H and the intermittency μ. The values of H and μ are discussed for 4 different parameters (Chl-a, SST, Rrs-443 and Rrs-555) and for different locations, chosen among different contrasted regions of the ocean, characterized by high spatial heterogeneity in Chl-a and SST.

  15. A review of MBE grown 0D, 1D and 2D quantum structures in a nanowire

    NASA Astrophysics Data System (ADS)

    de la Mata, Maria; Zhou, Xiang; Furtmayr, Florian; Teubert, Jörg; Gradecak, Silvija; Eickhoff, Martin; Fontcuberta i Morral, Anna; Arbiol, Jordi

    2013-05-01

    We review different strategies to achieve a three-dimensional energy bandgap modulation in a nanowire (NW) by the introduction of self-assembled 0D, 1D and 2D quantum structures, quantum dots (QDs), quantum wires (QWRs) and quantum wells (QWs). Starting with the well-known axial, radial (coaxial/prismatic) or polytypic quantum wells in GaN/AlN, GaAs/AlAs or wurtzite/zinc-blende systems, respectively, we move to more sophisticated structures by lowering their dimensionality. New recent approaches developed for the self-assembly of GaN quantum wires and InAs or AlGaAs quantum dots on single nanowire templates are reported and discussed. Aberration corrected scanning transmission electron microcopy is presented as a powerful tool to determine the structure and morphology at the atomic scale allowing for the creation of 3D atomic models that can help us to understand the enhanced optical properties of these advanced quantum structures.

  16. Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

    PubMed Central

    Shoshan, Michal S.; Tshuva, Edit Y.; Shalev, Deborah E.

    2013-01-01

    Copper (I) binding by metallochaperone transport proteins prevents copper oxidation and release of the toxic ions that may participate in harmful redox reactions. The Cu (I) complex of the peptide model of a Cu (I) binding metallochaperone protein, which includes the sequence MTCSGCSRPG (underlined is conserved), was determined in solution under inert conditions by NMR spectroscopy. NMR is a widely accepted technique for the determination of solution structures of proteins and peptides. Due to difficulty in crystallization to provide single crystals suitable for X-ray crystallography, the NMR technique is extremely valuable, especially as it provides information on the solution state rather than the solid state. Herein we describe all steps that are required for full three-dimensional structure determinations by NMR. The protocol includes sample preparation in an NMR tube, 1D and 2D data collection and processing, peak assignment and integration, molecular mechanics calculations, and structure analysis. Importantly, the analysis was first conducted without any preset metal-ligand bonds, to assure a reliable structure determination in an unbiased manner. PMID:24378924

  17. Kohn-Sham Band Structure Benchmark Including Spin-Orbit Coupling for 2D and 3D Solids

    NASA Astrophysics Data System (ADS)

    Huhn, William; Blum, Volker

    2015-03-01

    Accurate electronic band structures serve as a primary indicator of the suitability of a material for a given application, e.g., as electronic or catalytic materials. Computed band structures, however, are subject to a host of approximations, some of which are more obvious (e.g., the treatment of the exchange-correlation of self-energy) and others less obvious (e.g., the treatment of core, semicore, or valence electrons, handling of relativistic effects, or the accuracy of the underlying basis set used). We here provide a set of accurate Kohn-Sham band structure benchmarks, using the numeric atom-centered all-electron electronic structure code FHI-aims combined with the ``traditional'' PBE functional and the hybrid HSE functional, to calculate core, valence, and low-lying conduction bands of a set of 2D and 3D materials. Benchmarks are provided with and without effects of spin-orbit coupling, using quasi-degenerate perturbation theory to predict spin-orbit splittings. This work is funded by Fritz-Haber-Institut der Max-Planck-Gesellschaft.

  18. Self-Assembly of Graphene Single Crystals with Uniform Size and Orientation: The First 2D Super-Ordered Structure.

    PubMed

    Zeng, Mengqi; Wang, Lingxiang; Liu, Jinxin; Zhang, Tao; Xue, Haifeng; Xiao, Yao; Qin, Zhihui; Fu, Lei

    2016-06-29

    The challenges facing the rapid developments of highly integrated electronics, photonics, and microelectromechanical systems suggest that effective fabrication technologies are urgently needed to produce ordered structures using components with high performance potential. Inspired by the spontaneous organization of molecular units into ordered structures by noncovalent interactions, we succeed for the first time in synthesizing a two-dimensional superordered structure (2DSOS). As demonstrated by graphene, the 2DSOS was prepared via self-assembly of high-quality graphene single crystals under mutual electrostatic force between the adjacent crystals assisted by airflow-induced hydrodynamic forces at the liquid metal surface. The as-obtained 2DSOS exhibits tunable periodicity in the crystal space and outstanding uniformity in size and orientation. Moreover, the intrinsic property of each building block is preserved. With simplicity, scalability, and continuously adjustable feature size, the presented approach may open new territory for the precise assembly of 2D atomic crystals and facilitate its application in structurally derived integrated systems. PMID:27313075

  19. The unified ballooning theory with weak up-down asymmetric mode structure and the numerical studies

    NASA Astrophysics Data System (ADS)

    Xie, T.; Qin, H.; Zhang, Y. Z.; Mahajan, S. M.

    2016-04-01

    A unified ballooning theory, constructed on the basis of two special theories [Zhang et al., Phys. Fluids B 4, 2729 (1992); Y. Z. Zhang and T. Xie, Nucl. Fusion Plasma Phys. 33, 193 (2013)], shows that a weak up-down asymmetric mode structure is normally formed in an up-down symmetric equilibrium; the weak up-down asymmetry in mode structure is the manifestation of non-trivial higher order effects beyond the standard ballooning equation. It is shown that the asymmetric mode may have even higher growth rate than symmetric modes. The salient features of the theory are illustrated by investigating a fluid model for the ion temperature gradient (ITG) mode. The two dimensional (2D) analytical form of the ITG mode, solved in ballooning representation, is then converted into the radial-poloidal space to provide the natural boundary condition for solving the 2D mathematical local eigenmode problem. We find that the analytical expression of the mode structure is in a good agreement with finite difference solution. This sets a reliable framework for quasi-linear computation.

  20. Quantification of transition dipole strengths using 1D and 2D spectroscopy for the identification of molecular structures via exciton delocalization: Application to α-helices

    NASA Astrophysics Data System (ADS)

    Grechko, Maksim; Zanni, Martin T.

    2012-11-01

    Vibrational and electronic transition dipole strengths are often good probes of molecular structures, especially in excitonically coupled systems of chromophores. One cannot determine transition dipole strengths using linear spectroscopy unless the concentration is known, which in many cases it is not. In this paper, we report a simple method for measuring transition dipole moments from linear absorption and 2D IR spectra that does not require knowledge of concentrations. Our method is tested on several model compounds and applied to the amide I' band of a polypeptide in its random coil and α-helical conformation as modulated by the solution temperature. It is often difficult to confidently assign polypeptide and protein secondary structures to random coil or α-helix by linear spectroscopy alone, because they absorb in the same frequency range. We find that the transition dipole strength of the random coil state is 0.12 ± 0.013 D2, which is similar to a single peptide unit, indicating that the vibrational mode of random coil is localized on a single peptide unit. In an α-helix, the lower bound of transition dipole strength is 0.26 ± 0.03 D2. When taking into account the angle of the amide I' transition dipole vector with respect to the helix axis, our measurements indicate that the amide I' vibrational mode is delocalized across a minimum of 3.5 residues in an α-helix. Thus, one can confidently assign secondary structure based on exciton delocalization through its effect on the transition dipole strength. Our method will be especially useful for kinetically evolving systems, systems with overlapping molecular conformations, and other situations in which concentrations are difficult to determine.

  1. Anion-induced structural transformation of a sulfate-incorporated 2D Cd(II)-organic framework

    NASA Astrophysics Data System (ADS)

    Lee, Li-Wei; Luo, Tzuoo-Tsair; Wang, Chih-Min; Lee, Gene-Hsiang; Peng, Shie-Ming; Liu, Yen-Hsiang; Lee, Sheng-Long; Lu, Kuang-Lieh

    2016-07-01

    A Cd(II)-organic framework {[Cd2(tpim)4(SO4)(H2O)2]·(SO4)·21H2O}n (1) was synthesized by reacting CdSO4·8/3H2O and 2,4,5-tri(4-pyridyl)imidazole (tpim) under hydrothermal conditions. A structural analysis showed that compound 1 adopts a layered structure in which the [Cd(tpim)2]n chains are linked by sulfate anions. These 2D layers are further packed into a 3D supramolecular framework via π-π interactions. The structure contains two types of SO42- anions, i.e., bridging SO42- and free SO42- anions, the latter of which are included in the large channels of the framework. Compound 1 exhibits interesting anion exchange behavior. In the presence of SCN- anions, both the bridging and free SO42- anions in 1 were completely exchanged by SCN- ligands to form a 1D species [Cd(tpim)2(SCN)2] (1A), in which the SCN- moieties function as a monodentate ligand. On the other hand, when compound 1 was ion exchanged with N3- anions in aqueous solution, the bridging SO42- moieties remained intact, and only the free guest SO42- were replaced by N3- anions. The gas adsorption behavior of the activated compound 1 was also investigated.

  2. Equilibrium Phase Diagrams for Stranski-Krastanov Structure Mode of III V Ternary Quantum Dots

    NASA Astrophysics Data System (ADS)

    Nakajima, Kazuo

    1999-04-01

    The strain, surface and interfacial energies of III V ternary systems were calculated for three kinds of structure modes: the Frank-van der Merwe (FM) mode, the Stranski-Krastanov (SK) mode and the Volmer-Weber (VW) mode. The free energy for each mode was estimated as functions of the thickness and composition or lattice misfit. Through comparison of the free energy of each mode, it was found that the thickness-composition phase diagrams of III V ternary systems can be determined only by considering the balance of the free energy and three kinds of structure modes appear in the phase diagrams. The SK mode appears only when the lattice misfit is large and/or the lattice layer is thick. The VW mode appears when the lattice misfit is large and the lattice layer is thin and only in the InPSb/InP and GaPSb/GaP systems which have the largest lattice misfit of III V ternary systems. The stable region of the SK mode in the GaPSb/GaP and InPSb/InP phase diagrams is largest of all because the composition dependence of the strain energy of these systems is stronger than that of the other systems. The critical number of lattice layers below which two-dimensional (2D) layers precede the three-dimensional (3D) nucleation in the SK mode at x=1.0 depends on the lattice misfit. In the InPSb/InP system, the smallest number of 2D layers precede the 3D nucleation in the SK mode.

  3. 3D spin-flop transition in enhanced 2D layered structure single crystalline TlCo2Se2.

    PubMed

    Jin, Z; Xia, Z-C; Wei, M; Yang, J-H; Chen, B; Huang, S; Shang, C; Wu, H; Zhang, X-X; Huang, J-W; Ouyang, Z-W

    2016-10-01

    The enhanced 2D layered structure single crystalline TlCo2Se2 has been successfully fabricated, which exhibits field-induced 3D spin-flop phase transitions. In the case of the magnetic field parallel to the c-axis (B//c), the applied magnetic field induces the evolution of the noncollinear helical magnetic coupling into a ferromagnetic (FM) state with all the magnetization of the Co ion parallel to the c-axis. A striking variation of the field-induced strain within the ab-plane is noticed in the magnetic field region of 20-30 T. In the case of the magnetic field perpendicular to the c-axis (B  ⊥  c), the inter-layer helical antiferromagnetic (AFM) coupling may transform to an initial canted AFM coupling, and then part of it transforms to an intermediate metamagnetic phase with the alignment of two-up-one-down Co magnetic moments and finally to an ultimate FM coupling in higher magnetic fields. The robust noncollinear AFM magnetic coupling is completely destroyed above 30 T. In combination with the measurements of magnetization, magnetoresistance and field-induced strain, a complete magnetic phase diagram of the TlCo2Se2 single crystal has been depicted, demonstrating complex magnetic structures even though the crystal geometry itself gives no indication of the magnetic frustration. PMID:27485370

  4. 3D spin-flop transition in enhanced 2D layered structure single crystalline TlCo2Se2

    NASA Astrophysics Data System (ADS)

    Jin, Z.; Xia, Z.-C.; Wei, M.; Yang, J.-H.; Chen, B.; Huang, S.; Shang, C.; Wu, H.; Zhang, X.-X.; Huang, J.-W.; Ouyang, Z.-W.

    2016-10-01

    The enhanced 2D layered structure single crystalline TlCo2Se2 has been successfully fabricated, which exhibits field-induced 3D spin-flop phase transitions. In the case of the magnetic field parallel to the c-axis (B//c), the applied magnetic field induces the evolution of the noncollinear helical magnetic coupling into a ferromagnetic (FM) state with all the magnetization of the Co ion parallel to the c-axis. A striking variation of the field-induced strain within the ab-plane is noticed in the magnetic field region of 20-30 T. In the case of the magnetic field perpendicular to the c-axis (B  ⊥  c), the inter-layer helical antiferromagnetic (AFM) coupling may transform to an initial canted AFM coupling, and then part of it transforms to an intermediate metamagnetic phase with the alignment of two-up-one-down Co magnetic moments and finally to an ultimate FM coupling in higher magnetic fields. The robust noncollinear AFM magnetic coupling is completely destroyed above 30 T. In combination with the measurements of magnetization, magnetoresistance and field-induced strain, a complete magnetic phase diagram of the TlCo2Se2 single crystal has been depicted, demonstrating complex magnetic structures even though the crystal geometry itself gives no indication of the magnetic frustration.

  5. Large structure rearrangement of colicin ia channel domain after membrane binding from 2D 13C spin diffusion NMR.

    PubMed

    Luo, Wenbin; Yao, Xiaolan; Hong, Mei

    2005-05-01

    One of the main mechanisms of membrane protein folding is by spontaneous insertion into the lipid bilayer from the aqueous environment. The bacterial toxin, colicin Ia, is one such protein. To shed light on the conformational changes involved in this dramatic transfer from the polar to the hydrophobic milieu, we carried out 2D magic-angle spinning (13)C NMR experiments on the water-soluble and membrane-bound states of the channel-forming domain of colicin Ia. Proton-driven (13)C spin diffusion spectra of selectively (13)C-labeled protein show unequivocal attenuation of cross-peaks after membrane binding. This attenuation can be assigned to distance increases but not reduction of the diffusion coefficient. Analysis of the statistics of the interhelical and intrahelical (13)C-(13)C distances in the soluble protein structure indicates that the observed cross-peak reduction is well correlated with a high percentage of short interhelical contacts in the soluble protein. This suggests that colicin Ia channel domain becomes open and extended upon membrane binding, thus lengthening interhelical distances. In comparison, cross-peaks with similar intensities between the two states are dominated by intrahelical contacts in the soluble state. This suggests that the membrane-bound structure of colicin Ia channel domain may be described as a "molten globule", in which the helical secondary structure is retained while the tertiary structure is unfolded. This study demonstrates that (13)C spin diffusion NMR is a valuable tool for obtaining qualitative long-range distance constraints on membrane protein folding. PMID:15853348

  6. Structure of the HCMV UL16-MICB complex elucidates select binding of a viral immunoevasin to diverse NKG2D ligands.

    PubMed

    Müller, Steffen; Zocher, Georg; Steinle, Alexander; Stehle, Thilo

    2010-01-01

    The activating immunoreceptor NKG2D promotes elimination of infected or malignant cells by cytotoxic lymphocytes through engagement of stress-induced MHC class I-related ligands. The human cytomegalovirus (HCMV)-encoded immunoevasin UL16 subverts NKG2D-mediated immune responses by retaining a select group of diverse NKG2D ligands inside the cell. We report here the crystal structure of UL16 in complex with the NKG2D ligand MICB at 1.8 A resolution, revealing the molecular basis for the promiscuous, but highly selective, binding of UL16 to unrelated NKG2D ligands. The immunoglobulin-like UL16 protein utilizes a three-stranded beta-sheet to engage the alpha-helical surface of the MHC class I-like MICB platform domain. Intriguingly, residues at the center of this beta-sheet mimic a central binding motif employed by the structurally unrelated C-type lectin-like NKG2D to facilitate engagement of diverse NKG2D ligands. Using surface plasmon resonance, we find that UL16 binds MICB, ULBP1, and ULBP2 with similar affinities that lie in the nanomolar range (12-66 nM). The ability of UL16 to bind its ligands depends critically on the presence of a glutamine (MICB) or closely related glutamate (ULBP1 and ULBP2) at position 169. An arginine residue at this position however, as found for example in MICA or ULBP3, would cause steric clashes with UL16 residues. The inability of UL16 to bind MICA and ULBP3 can therefore be attributed to single substitutions at key NKG2D ligand locations. This indicates that selective pressure exerted by viral immunoevasins such as UL16 contributed to the diversification of NKG2D ligands.

  7. Structure of the HCMV UL16-MICB complex elucidates select binding of a viral immunoevasin to diverse NKG2D ligands.

    PubMed

    Müller, Steffen; Zocher, Georg; Steinle, Alexander; Stehle, Thilo

    2010-01-01

    The activating immunoreceptor NKG2D promotes elimination of infected or malignant cells by cytotoxic lymphocytes through engagement of stress-induced MHC class I-related ligands. The human cytomegalovirus (HCMV)-encoded immunoevasin UL16 subverts NKG2D-mediated immune responses by retaining a select group of diverse NKG2D ligands inside the cell. We report here the crystal structure of UL16 in complex with the NKG2D ligand MICB at 1.8 A resolution, revealing the molecular basis for the promiscuous, but highly selective, binding of UL16 to unrelated NKG2D ligands. The immunoglobulin-like UL16 protein utilizes a three-stranded beta-sheet to engage the alpha-helical surface of the MHC class I-like MICB platform domain. Intriguingly, residues at the center of this beta-sheet mimic a central binding motif employed by the structurally unrelated C-type lectin-like NKG2D to facilitate engagement of diverse NKG2D ligands. Using surface plasmon resonance, we find that UL16 binds MICB, ULBP1, and ULBP2 with similar affinities that lie in the nanomolar range (12-66 nM). The ability of UL16 to bind its ligands depends critically on the presence of a glutamine (MICB) or closely related glutamate (ULBP1 and ULBP2) at position 169. An arginine residue at this position however, as found for example in MICA or ULBP3, would cause steric clashes with UL16 residues. The inability of UL16 to bind MICA and ULBP3 can therefore be attributed to single substitutions at key NKG2D ligand locations. This indicates that selective pressure exerted by viral immunoevasins such as UL16 contributed to the diversification of NKG2D ligands. PMID:20090832

  8. 2D double-layer-tube-shaped structure Bi2S3/ZnS heterojunction with enhanced photocatalytic activities

    NASA Astrophysics Data System (ADS)

    Gao, Xiaoming; Wang, Zihang; Fu, Feng; Li, Xiang; Li, Wenhong

    2015-10-01

    Bi2S3/ZnS heterojunction with 2D double-layer-tube-shaped structures was prepared by the facile synthesis method. The corresponding relationship was obtained among loaded content to phase, morphology, and optical absorption property of Bi2S3/ZnS composite. The results shown that Bi2S3 loaded could evidently change the crystallinity of ZnS, enhance the optical absorption ability for visible light of ZnS, and improve the morphologies and microstructure of ZnS. The photocatalytic activities of the Bi2S3/ZnS sample were evaluated for the photodegradation of phenol and desulfurization of thiophene under visible light irradiation. The results showed that Bi2S3 loaded greatly improved the photocatalytic activity of ZnS, and the content of loaded Bi2S3 had an impact on the catalytic activity of ZnS. Moreover, the mechanism of enhanced photocatalytic activity was also investigated by analysis of relative band positions of Bi2S3 and ZnS, and photo-generated hole was main active radicals during photocatalytic oxidation process.

  9. Method of fan sound mode structure determination

    NASA Technical Reports Server (NTRS)

    Pickett, G. F.; Sofrin, T. G.; Wells, R. W.

    1977-01-01

    A method for the determination of fan sound mode structure in the Inlet of turbofan engines using in-duct acoustic pressure measurements is presented. The method is based on the simultaneous solution of a set of equations whose unknowns are modal amplitude and phase. A computer program for the solution of the equation set was developed. An additional computer program was developed which calculates microphone locations the use of which results in an equation set that does not give rise to numerical instabilities. In addition to the development of a method for determination of coherent modal structure, experimental and analytical approaches are developed for the determination of the amplitude frequency spectrum of randomly generated sound models for use in narrow annulus ducts. Two approaches are defined: one based on the use of cross-spectral techniques and the other based on the use of an array of microphones.

  10. Structural environments of carboxyl groups in natural organic molecules from terrestrial systems. Part 2: 2D NMR spectroscopy

    NASA Astrophysics Data System (ADS)

    Deshmukh, Ashish P.; Pacheco, Carlos; Hay, Michael B.; Myneni, Satish C. B.

    2007-07-01

    Carboxyl groups are abundant in natural organic molecules (NOM) and play a major role in their reactivity. The structural environments of carboxyl groups in IHSS soil and river humic samples were investigated using 2D NMR (heteronuclear and homonuclear correlation) spectroscopy. Based on the 1H- 13C heteronuclear multiple-bond correlation (HMBC) spectroscopy results, the carboxyl environments in NOM were categorized as Type I (unsubstituted and alkyl-substituted aliphatic/alicyclic), Type II (functionalized carbon substituted), Type IIIa, b (heteroatom and olefin substituted), and Type IVa, b (5-membered heterocyclic aromatic and 6-membered aromatic). The most intense signal in the HMBC spectra comes from the Type I carboxyl groups, including the 2JCH and 3JCH couplings of unsubstituted aliphatic and alicyclic acids, though this spectral region also includes the 3JCH couplings of Type II and III structures. Type II and III carboxyls have small but detectable 2JCH correlations in all NOM samples except for the Suwannee River humic acid. Signals from carboxyls bonded to 5-membered aromatic heterocyclic fragments (Type IVa) are observed in the soil HA and Suwannee River FA, while correlations to 6-membered aromatics (Type IVb) are only observed in Suwannee River HA. In general, aromatic carboxylic acids may be present at concentrations lower than previously imagined in these samples. Vibrational spectroscopy results for these NOM samples, described in an accompanying paper [Hay M. B. and Myneni S. C. B. (2007) Structural environments of carboxyl groups in natural organic molecules from terrestrial systems. Part 1: Infrared spectroscopy. Geochim. Cosmochim. Acta (in press)], suggest that Type II and Type III carboxylic acids with α substituents (e.g., -OH, -OR, or -CO 2H) constitute the majority of carboxyl structures in all humic substances examined. Furoic and salicylic acid structures (Type IV) are also feasible fragments, albeit as minor constituents. The

  11. Synthesis and Crystal Structures of Zirconium Phosphate Fluorides with New 2D and 3D Structure Types

    NASA Astrophysics Data System (ADS)

    Wloka, Martin; Troyanov, Sergei I.; Kemnitz, Erhard

    2000-01-01

    Three new zirconium phosphate fluorides, [amH2]0.5 [Zr2(PO4)(HPO4)2F2]·0.5H2O (1), [amH2]1.5[Zr3(PO4)3F6]·1.5H2O (2) (am=trans-1,4-diaminocyclohexane for 1 and 2), and [amH2]0.5[Zr3(PO4)3(HPO4)F2]·1.5H2O (am=2,2-dimethyl-1,3-diaminopropane) (3), were synthesized under hydrothermal conditions and structurally characterized. Zr is octahedrally coordinated in all three structures. In 1, the octahedra consist of ZrO6 and ZrO4F2 units. Compound 2 is made exclusively of ZrO4F2. In 3, there are three different types of Zr-octahedra, namely, ZrO6, ZrO5F, and ZrO4F2. The Zr octahedra and PO4 tetrahedra are connected via non-OH oxygen atoms. In 1 and 2, all F atoms are terminal, whereas in 3, one of the two F atoms bridges between the ZrO5F and ZrO4F2 octahedra. In structures 1 and 2 with higher F/Zr ratios, two-dimensional inorganic networks exist. The inorganic sheets are connected by the protonated templates via N-H···F and in 1 additionally by O-H···F hydrogen bonds. In 3, the lower F/Zr ratio results in the formation of a three-dimensional inorganic framework with characteristic 'double' channels in which the highly disordered templates are located. The existence of several structure types in the ZrPOF-n family is discussed on the basis of different template geometry and F/Zr ratios.

  12. Syntheses, crystal structures, and characterization of three 1D, 2D and 3D complexes based on mixed multidentate N- and O-donor ligands

    SciTech Connect

    Yang, Huai-Xia; Liang, Zhen; Hao, Bao-Lian; Meng, Xiang-Ru

    2014-10-15

    Three new 1D to 3D complexes, namely, ([Ni(btec)(Himb){sub 2}(H{sub 2}O){sub 2}]·6H{sub 2}O){sub n} (1), ([Cd(btec){sub 0.5}(imb)(H{sub 2}O)]·1.5H{sub 2}O){sub n} (2), and ([Zn(btec){sub 0.5}(imb)]·H{sub 2}O){sub n} (3) (H{sub 4}btec=1,2,4,5-benzenetetracarboxylic acid, imb=2-(1H-imidazol-1-methyl)-1H-benzimidazole) have been synthesized by adjusting the central metal ions. Single-crystal X-ray diffraction analyses reveal that complex 1 possesses a 1D chain structure which is further extended into the 3D supramolecular architecture via hydrogen bonds. Complex 2 features a 2D network with Schla¨fli symbol (5{sup 3}·6{sup 2}·7)(5{sup 2}·6{sup 4}). Complex 3 presents a 3D framework with a point symbol of (4·6{sup 4}·8)(4{sup 2}·6{sup 2}·8{sup 2}). Moreover, their IR spectra, PXRD patterns, thermogravimetric curves, and luminescent emissions were studied at room temperature. - Graphical abstract: Three new 1D to 3D complexes with different structural and topological motifs have been obtained by modifying the central metal ions. Additionally, their IR, TG analyses and fluorescent properties are also investigated. - Highlights: • Three complexes based on mixed multidentate N- and O-donor ligands. • The complexes are characterized by IR, luminescence and TGA techniques. • Benzenetetracarboxylates display different coordination modes in complexes 1–3. • Changing the metal ions can result in complexes with completely different structures.

  13. Mesh2d

    2011-12-31

    Mesh2d is a Fortran90 program designed to generate two-dimensional structured grids of the form [x(i),y(i,j)] where [x,y] are grid coordinates identified by indices (i,j). The x(i) coordinates alone can be used to specify a one-dimensional grid. Because the x-coordinates vary only with the i index, a two-dimensional grid is composed in part of straight vertical lines. However, the nominally horizontal y(i,j0) coordinates along index i are permitted to undulate or otherwise vary. Mesh2d also assignsmore » an integer material type to each grid cell, mtyp(i,j), in a user-specified manner. The complete grid is specified through three separate input files defining the x(i), y(i,j), and mtyp(i,j) variations.« less

  14. Designing molecular structure to achieve ductile fracture behavior in a stiff and strong 2D polymer, ``graphylene''

    NASA Astrophysics Data System (ADS)

    Sandoz-Rosado, E.; Beaudet, T. D.; Balu, R.; Wetzel, E. D.

    2016-05-01

    As the simplest two-dimensional (2D) polymer, graphene has immensely high intrinsic strength and elastic stiffness but has limited toughness due to brittle fracture. We use atomistic simulations to explore a new class of graphene/polyethylene hybrid 2D polymer, ``graphylene'', that exhibits ductile fracture mechanisms and has a higher fracture toughness and flaw tolerance than graphene. A specific configuration of this 2D polymer hybrid, denoted ``GrE-2'' for the two-carbon-long ethylene chains connecting benzene rings in the inherent framework, is prioritized for study. MD simulations of crack propagation show that the energy release rate to propagate a crack in GrE-2 is twice that of graphene. We also demonstrate that GrE-2 exhibits delocalized failure and other energy-dissipating fracture mechanisms such as crack branching and bridging. These results demonstrate that 2D polymers can be uniquely tailored to achieve a balance of fracture toughness with mechanical stiffness and strength.As the simplest two-dimensional (2D) polymer, graphene has immensely high intrinsic strength and elastic stiffness but has limited toughness due to brittle fracture. We use atomistic simulations to explore a new class of graphene/polyethylene hybrid 2D polymer, ``graphylene'', that exhibits ductile fracture mechanisms and has a higher fracture toughness and flaw tolerance than graphene. A specific configuration of this 2D polymer hybrid, denoted ``GrE-2'' for the two-carbon-long ethylene chains connecting benzene rings in the inherent framework, is prioritized for study. MD simulations of crack propagation show that the energy release rate to propagate a crack in GrE-2 is twice that of graphene. We also demonstrate that GrE-2 exhibits delocalized failure and other energy-dissipating fracture mechanisms such as crack branching and bridging. These results demonstrate that 2D polymers can be uniquely tailored to achieve a balance of fracture toughness with mechanical stiffness and

  15. Self assembly of sandwich-layered 2D silver(I) coordination polymers stabilized by argentophilic interactions: Synthesis, crystal structures and ab initio intramolecular energetics

    NASA Astrophysics Data System (ADS)

    Zorlu, Yunus; Can, Hatice

    2014-11-01

    Two different two-dimensional silver(I) coordination polymers, namely {[Ag2(dcpa)}n (1) and {[Ag2(ma)]}n (2), where dcpa = 4,5-dichlorophthalate; ma = maleate, were synthesized and structurally analyzed by single crystal X-ray diffraction technique. Complexes 1 and 2 represent 2D coordination polymer with metal-organic sandwich type. Two independent Ag(I) ions in both complexes are linked to constructed 2D layer by μ8-η3:η2:η2:η1 (for complex 1) and μ8-η3:η3:η2:η2 (for complex 2) carboxylate bridging fashions. The 2D layers of 1 are further extended into a three-dimensional (3D) supramolecular network by weak Cl⋯Cl interactions while 2D layers of 2 are linked by weak CH⋯O interactions into a 3D supramolecular framework. These two complexes exhibit considerable short Ag-Ag argentophilic interactions. The long-range corrected density functional theory (DFT) method was used to investigate intramolecular energetics, which are responsible for these 2D structures. Natural bond orbital (NBO) analysis with long-range corrected DFT method assists to understand these intramolecular interactions.

  16. Cyano-bridged coordination polymer hydrogel-derived Sn-Fe binary oxide nanohybrids with structural diversity: from 3D, 2D, to 2D/1D and enhanced lithium-storage performance

    NASA Astrophysics Data System (ADS)

    Zhang, Weiyu; Zhu, Xiaoshu; Chen, Xuguang; Zhou, Yiming; Tang, Yawen; Ding, Liangxin; Wu, Ping

    2016-05-01

    Metal oxide nanohybrids with uniform dimensions and controlled architectures possess unique compositional and structural superiorities, and thus harbor promising potential for a series of applications in energy, catalysis, and sensing systems. Herein, we propose a facile, general, and scalable cyano-bridged coordination polymer hydrogel-derived thermal-oxidation route for the construction of main-group metal and transition-metal heterometallic oxide nanohybrids with controlled constituents and architectures. The formation of Sn-Fe binary oxide nanohybrids has been demonstrated as an example by using cyano-bridged Sn(iv)-Fe(ii) bimetallic coordination polymer hydrogels (i.e., SnCl4-K4Fe(CN)6 cyanogels, Sn-Fe cyanogels) as precursors. The physicochemical properties of Sn-Fe cyanogels with different Sn/Fe ratios have been systematically examined, and it is found that perfect Sn-Fe cyanogels without unbridged Sn(iv) or Fe(ii) can be formed with Sn/Fe ratios from 2 : 1 to 1 : 2. More importantly, the simple adjustment of Sn/Fe ratios in the Sn-Fe cyanogel precursors can realize flexible dimensional control of the Sn-Fe binary oxide nanohybrids, and 2D/1D SnO2-Fe2O3 hierarchitectures, 2D SnO2-Fe2O3 nanosheets, and 3D SnO2-Fe2O3 networks have been synthesized using the Sn-Fe 1 : 2, Sn-Fe 1 : 1, and Sn-Fe 2 : 1 cyanogels as precursors, respectively. To demonstrate their compositional/structural superiorities and potential applications, the lithium-storage utilization of the Sn-Fe binary oxide nanohybrids has been selected as an objective application, and the nanohybrids exhibit Sn/Fe ratio-dependent lithium-storage performance. As a representative example, the 2D/1D SnO2-Fe2O3 hierarchitectures manifest markedly enhanced Li-storage performance in terms of reversible capacities and cycling stability in comparison with their constituent units, i.e., bare SnO2 nanosheets and Fe2O3 nanorods. The proposed cyanogel-derived thermal-oxidation strategy could open up new

  17. Gold-induced nanowires on the Ge(100) surface yield a 2D and not a 1D electronic structure

    NASA Astrophysics Data System (ADS)

    de Jong, N.; Heimbuch, R.; Eliëns, S.; Smit, S.; Frantzeskakis, E.; Caux, J.-S.; Zandvliet, H. J. W.; Golden, M. S.

    2016-06-01

    Atomic nanowires on semiconductor surfaces induced by the adsorption of metallic atoms have attracted a lot of attention as possible hosts of the elusive, one-dimensional Tomonaga-Luttinger liquid. The Au/Ge(100) system in particular is the subject of controversy as to whether the Au-induced nanowires do indeed host exotic, 1D (one-dimensional) metallic states. In light of this debate, we report here a thorough study of the electronic properties of high quality nanowires formed at the Au/Ge(100) surface. The high-resolution ARPES data show the low-lying Au-induced electronic states to possess a dispersion relation that depends on two orthogonal directions in k space. Comparison of the E (kx,ky) surface measured using high-resolution ARPES to tight-binding calculations yields hopping parameters in the two different directions that differ by approximately factor of two. Additionally, by pinpointing the Au-induced surface states in the first, second, and third surface Brillouin zones and analyzing their periodicity in k||, the nanowire propagation direction seen clearly in STM can be imported into the ARPES data. We find that the larger of the two hopping parameters corresponds, in fact, to the direction perpendicular to the nanowires (tperp). This proves that the Au-induced electron pockets possess a two-dimensional, closed Fermi surface, and this firmly places the Au/Ge(100) nanowire system outside potential hosts of a Tomonaga-Luttinger liquid. We combine these ARPES data with scanning tunneling spectroscopic measurements of the spatially resolved electronic structure and find that the spatially straight—wirelike—conduction channels observed up to energies of order one electron volt below the Fermi level do not originate from the Au-induced states seen in the ARPES data. The former are rather more likely to be associated with bulk Ge states that are localized to the subsurface region. Despite our proof of the 2D (two-dimentional) nature of the Au

  18. Structural resonance and mode of flutter of hummingbird tail feathers.

    PubMed

    Clark, Christopher J; Elias, Damian O; Girard, Madeline B; Prum, Richard O

    2013-09-15

    Feathers can produce sound by fluttering in airflow. This flutter is hypothesized to be aeroelastic, arising from the coupling of aerodynamic forces to one or more of the feather's intrinsic structural resonance frequencies. We investigated how mode of flutter varied among a sample of hummingbird tail feathers tested in a wind tunnel. Feather vibration was measured directly at ~100 points across the surface of the feather with a scanning laser Doppler vibrometer (SLDV), as a function of airspeed, Uair. Most feathers exhibited multiple discrete modes of flutter, which we classified into types including tip, trailing vane and torsional modes. Vibratory behavior within a given mode was usually stable, but changes in independent variables such as airspeed or orientation sometimes caused feathers to abruptly 'jump' from one mode to another. We measured structural resonance frequencies and mode shapes directly by measuring the free response of 64 feathers stimulated with a shaker and recorded with the SLDV. As predicted by the aeroelastic flutter hypothesis, the mode shape (spatial distribution) of flutter corresponded to a bending or torsional structural resonance frequency of the feather. However, the match between structural resonance mode and flutter mode was better for tip or torsional mode shapes, and poorer for trailing vane modes. Often, the 3rd bending structural harmonic matched the expressed mode of flutter, rather than the fundamental. We conclude that flutter occurs when airflow excites one or more structural resonance frequencies of a feather, most akin to a vibrating violin string.

  19. Structural resonance and mode of flutter of hummingbird tail feathers.

    PubMed

    Clark, Christopher J; Elias, Damian O; Girard, Madeline B; Prum, Richard O

    2013-09-15

    Feathers can produce sound by fluttering in airflow. This flutter is hypothesized to be aeroelastic, arising from the coupling of aerodynamic forces to one or more of the feather's intrinsic structural resonance frequencies. We investigated how mode of flutter varied among a sample of hummingbird tail feathers tested in a wind tunnel. Feather vibration was measured directly at ~100 points across the surface of the feather with a scanning laser Doppler vibrometer (SLDV), as a function of airspeed, Uair. Most feathers exhibited multiple discrete modes of flutter, which we classified into types including tip, trailing vane and torsional modes. Vibratory behavior within a given mode was usually stable, but changes in independent variables such as airspeed or orientation sometimes caused feathers to abruptly 'jump' from one mode to another. We measured structural resonance frequencies and mode shapes directly by measuring the free response of 64 feathers stimulated with a shaker and recorded with the SLDV. As predicted by the aeroelastic flutter hypothesis, the mode shape (spatial distribution) of flutter corresponded to a bending or torsional structural resonance frequency of the feather. However, the match between structural resonance mode and flutter mode was better for tip or torsional mode shapes, and poorer for trailing vane modes. Often, the 3rd bending structural harmonic matched the expressed mode of flutter, rather than the fundamental. We conclude that flutter occurs when airflow excites one or more structural resonance frequencies of a feather, most akin to a vibrating violin string. PMID:23737565

  20. Residue-Specific Structural Kinetics of Proteins through the Union of Isotope Labeling, Mid-IR Pulse Shaping, and Coherent 2D IR Spectroscopy

    PubMed Central

    Middleton, Chris T.; Woys, Ann Marie; Mukherjee, Sudipta S.; Zanni, Martin T.

    2010-01-01

    We describe a methodology for studying protein kinetics using a rapid-scan technology for collecting 2D IR spectra. In conjunction with isotope labeling, 2D IR spectroscopy is able to probe the secondary structure and environment of individual residues in polypeptides and proteins. It is particularly useful for membrane and aggregate proteins. Our rapid-scan technology relies on a mid-IR pulse shaper that computer generates the pulse shapes, much like in an NMR spectrometer. With this device, data collection is faster, easier, and more accurate. We describe our 2D IR spectrometer, as well as protocols for 13C=18O isotope labeling, and then illustrate the technique with an application to the aggregation of the human islet amyloid polypeptide form type 2 diabetes. PMID:20472067

  1. Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug–Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors

    PubMed Central

    2016-01-01

    In recent years, the first generation of β-secretase (BACE1) inhibitors advanced into clinical development for the treatment of Alzheimer’s disease (AD). However, the alignment of drug-like properties and selectivity remains a major challenge. Herein, we describe the discovery of a novel class of potent, low clearance, CNS penetrant BACE1 inhibitors represented by thioamidine 5. Further profiling suggested that a high fraction of the metabolism (>95%) was due to CYP2D6, increasing the potential risk for victim-based drug–drug interactions (DDI) and variable exposure in the clinic due to the polymorphic nature of this enzyme. To guide future design, we solved crystal structures of CYP2D6 complexes with substrate 5 and its corresponding metabolic product pyrazole 6, which provided insight into the binding mode and movements between substrate/inhibitor complexes. Guided by the BACE1 and CYP2D6 crystal structures, we designed and synthesized analogues with reduced risk for DDI, central efficacy, and improved hERG therapeutic margins. PMID:25781223

  2. 2D modeling of DC potential structures induced by RF sheaths with transverse currents in front of ICRF antenna

    SciTech Connect

    Faudot, E.; Heuraux, S.; Colas, L.

    2005-09-26

    Understanding DC potential generation in front of ICRF antennas is crucial for long pulse high RF power systems. DC potentials are produced by sheath rectification of these RF potentials. To reach this goal, near RF parallel electric fields have to be computed in 3D and integrated along open magnetic field lines to yield a 2D RF potential map in a transverse plane. DC potentials are produced by sheath rectification of these RF potentials. As RF potentials are spatially inhomogeneous, transverse polarization currents are created, modifying RF and DC maps. Such modifications are quantified on a 'test map' having initially a Gaussian shape and assuming that the map remains Gaussian near its summit,the time behavior of the peak can be estimated analytically in presence of polarization current as a function of its width r0 and amplitude {phi}0 (normalized to a characteristic length for transverse transport and to the local temperature). A 'peaking factor' is built from the DC peak potential normalized to {phi}0, and validated with a 2D fluid code and a 2D PIC code (XOOPIC). In an unexpected way transverse currents can increase this factor. Realistic situations of a Tore Supra antenna are also studied, with self-consistent near fields provided by ICANT code. Basic processes will be detailed and an evaluation of the 'peaking factor' for ITER will be presented for a given configuration.

  3. 2D Electrostatic Actuation of Microshutter Arrays

    NASA Technical Reports Server (NTRS)

    Burns, Devin E.; Oh, Lance H.; Li, Mary J.; Kelly, Daniel P.; Kutyrev, Alexander S.; Moseley, Samuel H.

    2015-01-01

    Electrostatically actuated microshutter arrays consisting of rotational microshutters (shutters that rotate about a torsion bar) were designed and fabricated through the use of models and experiments. Design iterations focused on minimizing the torsional stiffness of the microshutters, while maintaining their structural integrity. Mechanical and electromechanical test systems were constructed to measure the static and dynamic behavior of the microshutters. The torsional stiffness was reduced by a factor of four over initial designs without sacrificing durability. Analysis of the resonant behavior of the microshutters demonstrates that the first resonant mode is a torsional mode occurring around 3000 Hz. At low vacuum pressures, this resonant mode can be used to significantly reduce the drive voltage necessary for actuation requiring as little as 25V. 2D electrostatic latching and addressing was demonstrated using both a resonant and pulsed addressing scheme.

  4. 2D Electrostatic Actuation of Microshutter Arrays

    NASA Technical Reports Server (NTRS)

    Burns, Devin E.; Oh, Lance H.; Li, Mary J.; Jones, Justin S.; Kelly, Daniel P.; Zheng, Yun; Kutyrev, Alexander S.; Moseley, Samuel H.

    2015-01-01

    An electrostatically actuated microshutter array consisting of rotational microshutters (shutters that rotate about a torsion bar) were designed and fabricated through the use of models and experiments. Design iterations focused on minimizing the torsional stiffness of the microshutters, while maintaining their structural integrity. Mechanical and electromechanical test systems were constructed to measure the static and dynamic behavior of the microshutters. The torsional stiffness was reduced by a factor of four over initial designs without sacrificing durability. Analysis of the resonant behavior of the microshutter arrays demonstrates that the first resonant mode is a torsional mode occurring around 3000 Hz. At low vacuum pressures, this resonant mode can be used to significantly reduce the drive voltage necessary for actuation requiring as little as 25V. 2D electrostatic latching and addressing was demonstrated using both a resonant and pulsed addressing scheme.

  5. Two 2D Cd(II) coordination polymers based on asymmetrical Schiff-base ligand: Synthesis, crystal structures and luminescent properties

    NASA Astrophysics Data System (ADS)

    Dang, Dong-Bin; Li, Meng-Meng; Bai, Yan; Zhou, Rui-Min

    2013-02-01

    Two new two-dimensional coordination polymers [Cd3L2(SCN)6]n (1) and [CdLI2]n (2) have been synthesized and characterized by IR spectroscopy, elemental analysis, TG technique, XRPD and complete single crystal structure analysis, where L is 4-(pyridine-2-yl)methyleneamino-1,2,4-trizaole. Asymmetrical Schiff-base ligand L with five- and six-membered N-containing heterocyclic rings acts as a tridentate bridging ligand to bind two Cd(II) centers through one terminal Ntriazolyl and one pyridylimine chelate unit in 1 and 2. For polymer 1, tridentate bridging ligands link Cd-(1,3-μ-SCN-) 1D inorganic chains to form a 2D layer network. The existence of Csbnd H⋯π and πsbnd π stacking interactions between 2D hybrid layers further gives rise to a 3D supramolecular network. In comparison with 1, polymer 2 shows a 2D layer network containing hexanuclear macrometallacyclic units. The 2D layers are staggered together through the combination of Csbnd H⋯π and πsbnd π stacking interactions and forming a 3D supramolecular structure. The luminescent properties of the polymers 1 and 2 were investigated in the solid state at room temperature.

  6. WFR-2D: an analytical model for PWAS-generated 2D ultrasonic guided wave propagation

    NASA Astrophysics Data System (ADS)

    Shen, Yanfeng; Giurgiutiu, Victor

    2014-03-01

    This paper presents WaveFormRevealer 2-D (WFR-2D), an analytical predictive tool for the simulation of 2-D ultrasonic guided wave propagation and interaction with damage. The design of structural health monitoring (SHM) systems and self-aware smart structures requires the exploration of a wide range of parameters to achieve best detection and quantification of certain types of damage. Such need for parameter exploration on sensor dimension, location, guided wave characteristics (mode type, frequency, wavelength, etc.) can be best satisfied with analytical models which are fast and efficient. The analytical model was constructed based on the exact 2-D Lamb wave solution using Bessel and Hankel functions. Damage effects were inserted in the model by considering the damage as a secondary wave source with complex-valued directivity scattering coefficients containing both amplitude and phase information from wave-damage interaction. The analytical procedure was coded with MATLAB, and a predictive simulation tool called WaveFormRevealer 2-D was developed. The wave-damage interaction coefficients (WDICs) were extracted from harmonic analysis of local finite element model (FEM) with artificial non-reflective boundaries (NRB). The WFR-2D analytical simulation results were compared and verified with full scale multiphysics finite element models and experiments with scanning laser vibrometer. First, Lamb wave propagation in a pristine aluminum plate was simulated with WFR-2D, compared with finite element results, and verified by experiments. Then, an inhomogeneity was machined into the plate to represent damage. Analytical modeling was carried out, and verified by finite element simulation and experiments. This paper finishes with conclusions and suggestions for future work.

  7. The impact of pore structure and surface roughness on capillary trapping for 2-D and 3-D porous media: Comparison with percolation theory

    NASA Astrophysics Data System (ADS)

    Geistlinger, Helmut; Ataei-Dadavi, Iman; Mohammadian, Sadjad; Vogel, Hans-Jörg

    2015-11-01

    We study the impact of pore structure and surface roughness on capillary trapping of nonwetting gas phase during imbibition with water for capillary numbers between 10-7 and 5 × 10-5, within glass beads, natural sands, glass beads monolayers, and 2-D micromodels. The materials exhibit different roughness of the pore-solid interface. We found that glass beads and natural sands, which exhibit nearly the same grain size distribution, pore size distribution, and connectivity, showed a significant difference of the trapped gas phase of about 15%. This difference can be explained by the microstructure of the pore-solid interface. Based on the visualization of the trapping dynamics within glass beads monolayers and 2-D micromodels, we could show that bypass trapping controls the trapping process in glass beads monolayers, while snap-off trapping controls the trapping process in 2-D micromodels. We conclude that these different trapping processes are the reason for the different trapping efficiency, when comparing glass beads packs with natural sand packs. Moreover, for small capillary numbers of 10-6, we found that the cluster size distribution of trapped gas clusters of all 2-D and 3-D porous media can be described by a universal power law behavior predicted from percolation theory. This cannot be expected a priori for 2-D porous media, because bicontinuity of the two bulk phases is violated. Obviously, bicontinuity holds for the thin-film water phase and the bulk gas phase. The snap-off trapping process leads to ordinary bond percolation in front of the advancing bulk water phase and is the reason for the observed universal power law behavior in 2-D micromodels with rough surfaces.

  8. revealing H{sub 2}D{sup +} depletion and compact structure in starless and protostellar cores with ALMA

    SciTech Connect

    Friesen, R. K.; Di Francesco, J.; Bourke, T. L.; Caselli, P.; Jørgensen, J. K.; Pineda, J. E.; Wong, M.

    2014-12-10

    We present Atacama Large Millimeter/submillimeter Array (ALMA) observations of the submillimeter dust continuum and H{sub 2}D{sup +} 1{sub 10}-1{sub 11} emission toward two evolved, potentially protostellar cores within the Ophiuchus molecular cloud, Oph A SM1 and SM1N. The data reveal small-scale condensations within both cores, with mass upper limits of M ≲ 0.02 M {sub ☉} (∼20 M {sub Jup}). The SM1 condensation is consistent with a nearly symmetric Gaussian source with a width of only 37 AU. The SM1N condensation is elongated and extends 500 AU along its major axis. No evidence for substructure is seen in either source. A Jeans analysis indicates that these sources are unlikely to fragment, suggesting that both will form single stars. H{sub 2}D{sup +} is only detected toward SM1N, offset from the continuum peak by ∼150-200 AU. This offset may be due to either heating from an undetected, young, low-luminosity protostellar source or first hydrostatic core, or HD (and consequently H{sub 2}D{sup +}) depletion in the cold center of the condensation. We propose that SM1 is protostellar and that the condensation detected by ALMA is a warm (T ∼ 30-50 K) accretion disk. The less concentrated emission of the SM1N condensation suggests that it is still starless, but we cannot rule out the presence of a low-luminosity source, perhaps surrounded by a pseudodisk. These data observationally reveal the earliest stages of the formation of circumstellar accretion regions and agree with theoretical predictions that disk formation can occur very early in the star formation process, coeval with or just after the formation of a first hydrostatic core or protostar.

  9. Hamiltonian structure of Dubrovin{close_quote}s equation of associativity in 2-d topological field theory

    SciTech Connect

    Galvao, C.A.; Nutku, Y.

    1996-12-01

    mA third order Monge-Amp{grave e}re type equation of associativity that Dubrovin has obtained in 2-d topological field theory is formulated in terms of a variational principle subject to second class constraints. Using Dirac{close_quote}s theory of constraints this degenerate Lagrangian system is cast into Hamiltonian form and the Hamiltonian operator is obtained from the Dirac bracket. There is a new type of Kac-Moody algebra that corresponds to this Hamiltonian operator. In particular, it is not a W-algebra. {copyright} {ital 1996 American Institute of Physics.}

  10. Synthesis and structure of a 2D → 3D framework with coexistence of hydrogen bonds and polythreading character

    SciTech Connect

    Zhang, Ming-Dao Zhuang, Qi-Fan; Xu, Jing; Cao, Hui

    2015-12-15

    The title complex, ([Co(BPPA)(5-OH-bdc)] · (H{sub 2}O)){sub n} was prepared under hydrothermal conditions based on two ligands, namely, bis(4-(pyridin-4-yl)phenyl)amine (BPPA) and 5-hydroxyisophthalic acid (5-OH-H{sub 2}bdc). 5-OH-bdc{sup 2–} anions coordinated to Co atoms to give layers in crystal. BPPA ligands coordinate to Co atoms and thread into the adjacent layers. There are hydrogen bonds between adjacent layers, giving rise to a 2D → 3D framework.

  11. Sparse phonon modes of a limit-periodic structure

    NASA Astrophysics Data System (ADS)

    Marcoux, Catherine; Socolar, Joshua E. S.

    2016-05-01

    Limit-periodic structures are well ordered but nonperiodic, and hence have nontrivial vibrational modes. We study a ball and spring model with a limit-periodic pattern of spring stiffnesses and identify a set of extended modes with arbitrarily low participation ratios, a situation that appears to be unique to limit-periodic systems. The balls that oscillate with large amplitude in these modes live on periodic nets with arbitrarily large lattice constants. By studying periodic approximants to the limit-periodic structure, we present numerical evidence for the existence of such modes, and we give a heuristic explanation of their structure.

  12. Ultrafast 2D IR microscopy

    PubMed Central

    Baiz, Carlos R.; Schach, Denise; Tokmakoff, Andrei

    2014-01-01

    We describe a microscope for measuring two-dimensional infrared (2D IR) spectra of heterogeneous samples with μm-scale spatial resolution, sub-picosecond time resolution, and the molecular structure information of 2D IR, enabling the measurement of vibrational dynamics through correlations in frequency, time, and space. The setup is based on a fully collinear “one beam” geometry in which all pulses propagate along the same optics. Polarization, chopping, and phase cycling are used to isolate the 2D IR signals of interest. In addition, we demonstrate the use of vibrational lifetime as a contrast agent for imaging microscopic variations in molecular environments. PMID:25089490

  13. QCD prediction of jet structure in 2D trigger-associated momentum correlations and implications for multiple parton interactions

    NASA Astrophysics Data System (ADS)

    Trainor, Thomas A.

    2015-03-01

    The expression "multiple parton interactions" (MPI) denotes a conjectured QCD mechanism representing contributions from secondary (semi)hard parton scattering to the transverse azimuth region (TR) of jet-triggered p-p collisions. MPI is an object of underlying-event (UE) studies that consider variation of TR nch or pt yields relative to a trigger condition (leading hadron or jet pt). An alternative approach is 2D trigger-associated (TA) correlations on hadron transverse momentum pt or rapidity yt in which all hadrons from all p-p events are included. Based on a two-component (soft+hard) model (TCM) of TA correlations a jet-related TA hard component is isolated. Contributions to the hard component from the triggered dijet and from secondary dijets (MPI) can be distinguished, including their azimuth dependence relative to the trigger direction. Measured e+-e- and p-p¯ fragmentation functions and a minimum-bias jet spectrum from 200 GeV p-p¯ collisions are convoluted to predict the 2D hard component of TA correlations as a function of p-p collision multiplicity. The agreement between QCD predictions and TA correlation data is quantitative, confirming a dijet interpretation for the TCM hard component. The TA azimuth dependence is inconsistent with conventional UE assumptions.

  14. Synthesizing 2D and 3D Selenidostannates in Ionic Liquids: The Synergistic Structure-Directing Effects of Ionic Liquids and Metal-Amine Complexes.

    PubMed

    Du, Cheng-Feng; Shen, Nan-Nan; Li, Jian-Rong; Hao, Min-Ting; Wang, Zi; Huang, Xiao-Ying

    2016-05-20

    Presented are the ionothermal syntheses, characterizations, and properties of a series of two- and three-dimensional selenidostannate compounds synergistically directed by metal-amine complex (MAC) cations and ionic liquids (ILs) of [Bmmim]Cl (Bmmim=1-butyl-2,3-dimethylimidazolium). Four selenidostannates, namely, 2D-(Bmmim)3 [Ni(en)3 ]2 [Sn9 Se21 ]Cl (1, en=ethylenediamine), 2D-(Bmmim)8 [Ni2 (teta)2 (μ-teta)]Sn18 Se42 (2, teta=triethylenetetramine), 2D-(Bmmim)4 [Ni(tepa)Cl]2 [Ni(tepa)Sn12 Se28 ] (3, tepa=tetraethylenepentamine), and 3D-(Bmmim)2 [Ni(1,2-pda)3 ]Sn8 Se18 (4, 1,2-pda=1,2-diaminopropane), were obtained. Single-crystal X-ray diffraction analyses revealed that compounds 1 and 2 possess a lamellar anionic [Sn3 Se7 ]n (2n-) structure comprising distinct eight-membered ring units, whereas 3 features a MAC-decorated anionic [Ni(tepa)Sn12 Se28 ]n (6n-) layered structure. In contrast to 1-3, compound 4 exhibits a 3D open framework of anionic [Sn4 Se9 ]n (2n-) . The structural variation from 1 to 4 clearly indicates that on the basis of the synergistic structure-directing ability of the MACs and ILs, variation of the organic polyamine ligand has a significant impact on the formation of selenidostannates. PMID:27037731

  15. Efficient decoding of 2D structured illumination with linear phase stepping in X-ray phase contrast and dark-field imaging.

    PubMed

    Harmon, Katherine J; Bennett, Eric E; Gomella, Andrew A; Wen, Han

    2014-01-01

    The ability to map the phase distribution and lateral coherence of an x-ray wavefront offers the potential for imaging the human body through phase contrast, without the need to deposit significant radiation energy. The classic means to achieve this goal is structured illumination, in which a periodic intensity modulation is introduced into the image, and changes in the phase distribution of the wavefront are detected as distortions of the modulation pattern. Two-dimensional periodic patterns are needed to fully characterize a transverse wavefront. Traditionally, the information in a 2D pattern is retrieved at high resolution by acquiring multiple images while shifting the pattern over a 2D matrix of positions. Here we describe a method to decode 2D periodic patterns with single-axis phase stepping, without either a loss of information or increasing the number of sampling steps. The method is created to reduce the instrumentation complexity of high-resolution 2D wavefront sensing in general. It is demonstrated with motionless electromagnetic phase stepping and a flexible processing algorithm in x-ray dark-field and phase contrast imaging.

  16. High frequency single mode traveling wave structure for particle acceleration

    NASA Astrophysics Data System (ADS)

    Ivanyan, M. I.; Danielyan, V. A.; Grigoryan, B. A.; Grigoryan, A. H.; Tsakanian, A. V.; Tsakanov, V. M.; Vardanyan, A. S.; Zakaryan, S. V.

    2016-09-01

    The development of the new high frequency slow traveling wave structures is one of the promising directions in accomplishment of charged particles high acceleration gradient. The disc and dielectric loaded structures are the most known structures with slowly propagating modes. In this paper a large aperture high frequency metallic two-layer accelerating structure is studied. The electrodynamical properties of the slowly propagating TM01 mode in a metallic tube with internally coated low conductive thin layer are examined.

  17. Two-dimensional (2D) infrared correlation study of the structural characterization of a surface immobilized polypeptide film stimulated by pH

    NASA Astrophysics Data System (ADS)

    Chae, Boknam; Son, Seok Ho; Kwak, Young Jun; Jung, Young Mee; Lee, Seung Woo

    2016-11-01

    The pH-induced structural changes to surface immobilized poly (L-glutamic acid) (PLGA) films were examined by Fourier transform infrared (FTIR) spectroscopy and two-dimensional (2D) correlation analysis. Significant spectral changes were observed in the FTIR spectra of the surface immobilized PLGA film between pH 6 and 7. The 2D correlation spectra constructed from the pH-dependent FTIR spectra of the surface immobilized PLGA films revealed the spectral changes induced by the alternations of the protonation state of the carboxylic acid group in the PLGA side chain. When the pH was increased from 6 to 8, weak spectral changes in the secondary structure of the PLGA main chain were induced by deprotonation of the carboxylic acid side group.

  18. A Structure-Activity Relationship Study of Imidazole-5-Carboxylic Acid Derivatives as Angiotensin II Receptor Antagonists Combining 2D and 3D QSAR Methods.

    PubMed

    Sharma, Mukesh C

    2016-03-01

    Two-dimensional (2D) and three-dimensional (3D) quantitative structure-activity relationship (QSAR) studies were performed for correlating the chemical composition of imidazole-5-carboxylic acid analogs and their angiotensin II [Formula: see text] receptor antagonist activity using partial least squares and k-nearest neighbor, respectively. For comparing the three different feature selection methods of 2D-QSAR, k-nearest neighbor models were used in conjunction with simulated annealing (SA), genetic algorithm and stepwise coupled with partial least square (PLS) showed variation in biological activity. The statistically significant best 2D-QSAR model having good predictive ability with statistical values of [Formula: see text] and [Formula: see text] was developed by SA-partial least square with the descriptors like [Formula: see text]count, 5Chain count, SdsCHE-index, and H-acceptor count, showing that increase in the values of these descriptors is beneficial to the activity. The 3D-QSAR studies were performed using the SA-PLS. A leave-one-out cross-validated correlation coefficient [Formula: see text] and predicate activity [Formula: see text] = 0.7226 were obtained. The information rendered by QSAR models may lead to a better understanding of structural requirements of substituted imidazole-5-carboxylic acid derivatives and also aid in designing novel potent antihypertensive molecules.

  19. Dynamic modeling of structures from measured complex modes

    NASA Technical Reports Server (NTRS)

    Ibrahim, s. R.

    1982-01-01

    A technique is presented to use a set of identified complex modes together with an analytical mathematical model of a structure under test to compute improved mass, stiffness and damping matrices. A set of identified normal modes, computed from the measured complex modes, is used in the mass orthogonality equation to compute an improved mass matrix. This eliminates possible errors that may result from using approximated complex modes as normal modes. The improved mass matrix, the measured complex modes and the higher analytical modes are then used to compute the improved stiffness and damping matrices. The number of degrees-of-freedom of the improved model is limited to equal the number of elements in the measured modal vectors. A simulated experiment shows considerable improvements, in the system's analytical dynamic model, over the frequency range of the given measured modal information.

  20. High resolution spectroscopy of the Cs2 D 1Sigma u + -X 1Sigma g + transition and hyperfine structure

    NASA Astrophysics Data System (ADS)

    Kobayashi, Tooru; Usui, Takashi; Kumauchi, Takahiro; Baba, Masaaki; Ishikawa, Kiyoshi; Katô, Hajime

    1993-02-01

    The Doppler-free high resolution laser spectroscopy of Cs2 D 1Σu+-X 1Σg+ transition is extended up to v'=65. By comparing the spectral linewidth and the time-resolved fluorescence intensity, the line broadening observed for transitions to the D 1Σu+(v'=63,J'≤70) levels is identified as the lifetime broadening originating from the predissociation. Line splittings are observed for the D 1Σu+(v'=46,J'≥95)-X 1Σg+(v`= 1,J`) transitions and are identified as the hyperfine splitting due to a magnetic dipole interaction between nuclear spin and electron. The hyperfine splitting is attributed to mixing of the (2) 3Πu state, whose wave function changes from Hund's case (a) to case (b) at large J. The dependence of the electric dipole transition moment on the internuclear distance for the D 1Σu+-X 1Σg+ transition is determined by comparing the observed and calculated line intensities of the dispersed fluorescence.

  1. Structural modifications of Tilia cordata wood during heat treatment investigated by FT-IR and 2D IR correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Popescu, Maria-Cristina; Froidevaux, Julien; Navi, Parviz; Popescu, Carmen-Mihaela

    2013-02-01

    It is known that heat treatment of wood combined with a low percent of relative humidity causes transformations in the chemical composition of it. The modifications and/or degradation of wood components occur by hydrolysis, oxidation, and decarboxylation reactions. The aim of this study was to give better insights on wood chemical modifications during wood heat treatment under low temperature at about 140 °C and 10% percentage of relative humidity, by infrared, principal component analysis and two dimensional infrared correlation spectroscopy. For this purpose, hardwood samples of lime (Tilia cordata) were investigated and analysed. The infrared spectra of treated samples were compared with the reference ones, the most important differences being observed in the "fingerprint" region. Due to the complexity of this region, which have contributions from all the wood constituents the chemical changes during hydro-thermal treatment were examined in detail using principal component analysis and 2D IR correlation spectroscopy. By hydro-thermal treatment of wood results the formation of acetic acid, which catalyse the hydrolysis reactions of hemicelluloses and amorphous cellulose. The cleavage of the β-O-4 linkages and splitting of the aliphatic methoxyl chains from the aromatic lignin ring was also observed. For the first treatment interval, a higher extent of carbohydrates degradation was observed, then an increase of the extent of the lignin degradation also took place.

  2. Synthesis and structure elucidation of a series of pyranochromene chalcones and flavanones using 1D and 2D NMR spectroscopy and X-ray crystallography.

    PubMed

    Pawar, Sunayna S; Koorbanally, Neil A

    2014-06-01

    A series of novel pyranochromene chalcones and corresponding flavanones were synthesized. This is the first report on the confirmation of the absolute configuration of chromene-based flavanones using X-ray crystallography. These compounds were characterized by 2D NMR spectroscopy, and their assignments are reported herein. The 3D structure of the chalcone 3b and flavanone 4g was determined by X-ray crystallography, and the structure of the flavanone was confirmed to be in the S configuration at C-2.

  3. New dicyano cyclometalated compounds containing Pd(II)-Tl(I) bonds as building blocks in 2D extended structures: synthesis, structure, and luminescence studies.

    PubMed

    Sicilia, Violeta; Forniés, Juan; Fuertes, Sara; Martín, Antonio

    2012-10-15

    New mixed metal complexes [PdTl(C^N)(CN)(2)] [C^N = 7,8-benzoquinolinate (bzq, 3); 2-phenylpyridinate (ppy, 4)] have been synthesized by reaction of their corresponding precursors (NBu(4))[Pd(C^N)(CN)(2)] [C^N = bzq (1), ppy (2)] with TlPF(6). Compounds 3 and 4 were studied by X-ray diffraction, showing the not-so-common Pd(II)-Tl(I) bonds. Both crystal structures exhibit 2-D extended networks fashioned by organometallic "PdTl(C^N)(CN)(2)" units, each one containing a donor-acceptor Pd(II)-Tl(I) bond, which are connected through additional Tl···N≡C contacts and weak Tl···π (bzq) contacts in the case of 3. Solid state emissions are red-shifted compared with those of the precursors and have been assigned to metal-metal'-to-ligand charge transfer (MM'LCT [d/s σ*(Pd,Tl) → π*(C^N)]) mixed with some intraligand ((3)IL[π(C^N) → π*(C^N)]) character. In diluted solution either at room temperature or 77 K, the Pd-Tl bond is no longer retained as confirmed by mass spectrometry, NMR, and UV-vis spectroscopic techniques.

  4. New dicyano cyclometalated compounds containing Pd(II)-Tl(I) bonds as building blocks in 2D extended structures: synthesis, structure, and luminescence studies.

    PubMed

    Sicilia, Violeta; Forniés, Juan; Fuertes, Sara; Martín, Antonio

    2012-10-15

    New mixed metal complexes [PdTl(C^N)(CN)(2)] [C^N = 7,8-benzoquinolinate (bzq, 3); 2-phenylpyridinate (ppy, 4)] have been synthesized by reaction of their corresponding precursors (NBu(4))[Pd(C^N)(CN)(2)] [C^N = bzq (1), ppy (2)] with TlPF(6). Compounds 3 and 4 were studied by X-ray diffraction, showing the not-so-common Pd(II)-Tl(I) bonds. Both crystal structures exhibit 2-D extended networks fashioned by organometallic "PdTl(C^N)(CN)(2)" units, each one containing a donor-acceptor Pd(II)-Tl(I) bond, which are connected through additional Tl···N≡C contacts and weak Tl···π (bzq) contacts in the case of 3. Solid state emissions are red-shifted compared with those of the precursors and have been assigned to metal-metal'-to-ligand charge transfer (MM'LCT [d/s σ*(Pd,Tl) → π*(C^N)]) mixed with some intraligand ((3)IL[π(C^N) → π*(C^N)]) character. In diluted solution either at room temperature or 77 K, the Pd-Tl bond is no longer retained as confirmed by mass spectrometry, NMR, and UV-vis spectroscopic techniques. PMID:22998590

  5. Geometric Bioinspired Networks for Recognition of 2-D and 3-D Low-Level Structures and Transformations.

    PubMed

    Bayro-Corrochano, Eduardo; Vazquez-Santacruz, Eduardo; Moya-Sanchez, Eduardo; Castillo-Munis, Efrain

    2016-10-01

    This paper presents the design of radial basis function geometric bioinspired networks and their applications. Until now, the design of neural networks has been inspired by the biological models of neural networks but mostly using vector calculus and linear algebra. However, these designs have never shown the role of geometric computing. The question is how biological neural networks handle complex geometric representations involving Lie group operations like rotations. Even though the actual artificial neural networks are biologically inspired, they are just models which cannot reproduce a plausible biological process. Until now researchers have not shown how, using these models, one can incorporate them into the processing of geometric computing. Here, for the first time in the artificial neural networks domain, we address this issue by designing a kind of geometric RBF using the geometric algebra framework. As a result, using our artificial networks, we show how geometric computing can be carried out by the artificial neural networks. Such geometric neural networks have a great potential in robot vision. This is the most important aspect of this contribution to propose artificial geometric neural networks for challenging tasks in perception and action. In our experimental analysis, we show the applicability of our geometric designs, and present interesting experiments using 2-D data of real images and 3-D screw axis data. In general, our models should be used to process different types of inputs, such as visual cues, touch (texture, elasticity, temperature), taste, and sound. One important task of a perception-action system is to fuse a variety of cues coming from the environment and relate them via a sensor-motor manifold with motor modules to carry out diverse reasoned actions. PMID:26340785

  6. Geometric Bioinspired Networks for Recognition of 2-D and 3-D Low-Level Structures and Transformations.

    PubMed

    Bayro-Corrochano, Eduardo; Vazquez-Santacruz, Eduardo; Moya-Sanchez, Eduardo; Castillo-Munis, Efrain

    2016-10-01

    This paper presents the design of radial basis function geometric bioinspired networks and their applications. Until now, the design of neural networks has been inspired by the biological models of neural networks but mostly using vector calculus and linear algebra. However, these designs have never shown the role of geometric computing. The question is how biological neural networks handle complex geometric representations involving Lie group operations like rotations. Even though the actual artificial neural networks are biologically inspired, they are just models which cannot reproduce a plausible biological process. Until now researchers have not shown how, using these models, one can incorporate them into the processing of geometric computing. Here, for the first time in the artificial neural networks domain, we address this issue by designing a kind of geometric RBF using the geometric algebra framework. As a result, using our artificial networks, we show how geometric computing can be carried out by the artificial neural networks. Such geometric neural networks have a great potential in robot vision. This is the most important aspect of this contribution to propose artificial geometric neural networks for challenging tasks in perception and action. In our experimental analysis, we show the applicability of our geometric designs, and present interesting experiments using 2-D data of real images and 3-D screw axis data. In general, our models should be used to process different types of inputs, such as visual cues, touch (texture, elasticity, temperature), taste, and sound. One important task of a perception-action system is to fuse a variety of cues coming from the environment and relate them via a sensor-motor manifold with motor modules to carry out diverse reasoned actions.

  7. Entropy-controlled 2D supramolecular structures of N,N'-bis(n-alkyl)naphthalenediimides on a HOPG surface.

    PubMed

    Miyake, Yusuke; Nagata, Toshi; Tanaka, Hirofumi; Yamazaki, Masashi; Ohta, Masahiro; Kokawa, Ryohei; Ogawa, Takuji

    2012-05-22

    The two-dimensional supramolecular structures of a series of N,N'-bis(n-alkyl)naphthalenediimides (NDIs), whose chain lengths span from C3 to C18, at a liquid-HOPG surface interface, studied by STM and FM-AFM, are assigned with the help of molecular dynamics/molecular mechanics calculations to demonstrate that the C3- and C4-NDIs show lamellar structures, the C4- to C12-NDIs show honeycomb (KAGOME) structures, and the C14- to C18-NDIs show lamellar structures again. The change in supramolecular structure depending on chain length can be explained semiquantitatively by the balance of entropy and enthalpy terms to show the importance of "self-avoiding walk" of the alkyl chain in entropy terms.

  8. The inner structure of empirical mode decomposition

    NASA Astrophysics Data System (ADS)

    Wang, Yung-Hung; Young, Hsu-Wen Vincent; Lo, Men-Tzung

    2016-11-01

    The empirical mode decomposition (EMD) is a nonlinear method that is truly adaptive with good localization property in the time domain for analyzing non-stationary complex data. The EMD has been proven useful in a wide range of applications. However, due to the nonlinear and complex nature of the sifting process, the most essential step of the EMD, a firm mathematical foundation or a transparent physical description are still lacked for EMD. Here, we embark on constructing a mathematical theory of the sifting operator. We first show that the sifting operator can be expressed as the data plus the sum of the responses to the impulses (multiplied by the data value) at the extrema. Such an expression of the sifting operator is then used to investigate the adaptive nature and the localizing effect of the EMD. Alternatively, the sifting operator can also be represented by a sifting matrix, which depends nonlinearly on the extrema distribution. Based on the eigen-decomposition of the sifting matrix, the transfer function of the sifting process is analyzed. Finally we answer what an intrinsic mode function (IMF) is from the wave perspective by exploring the physical basis of the IMFs.

  9. Structure-Activity Relationships and Pharmacophore Model of a Non-Competitive Pyrazoline Containing Class of GluN2C/GluN2D Selective Antagonists

    PubMed Central

    Acker, Timothy M.; Khatri, Alpa; Vance, Katie M.; Slabber, Cathryn; Bacsa, John; Snyder, James P.; Traynelis, Stephen F.; Liotta, Dennis C.

    2013-01-01

    Here we describe the synthesis and structure-activity relationship for a class of pyrazoline-containing dihydroquinolone negative allosteric modulators of the NMDA receptor that show strong subunit-selectivity for GluN2C- and GluN2D-containing receptors over GluN2A-and GluN2B-containing receptors. Several members of this class inhibit NMDA receptor responses in the nanomolar range, and are more than 50-fold selective over GluN1/GluN2A and GluN1/GluN2B NMDA receptors, as well as AMPA, kainate, GABA, glycine, nicotinic, serotonin, and purinergic receptors. Analysis of the purified enantiomers of one of the more potent and selective compounds shows that the S-enantiomer is both more potent and more selective than the R-enantiomer. The S-enantiomer had an IC50 value of 0.17–0.22 µM at GluN2D- and GluN2C-containing receptors, respectively, and showed over 70-fold selectivity over other NMDA receptor subunits. The subunit-selectivity of this class of compounds should be useful in defining the role of GluN2C- and GluN2D-containing receptors in specific brain circuits in both physiological and patho-physiological conditions. PMID:23909910

  10. Modeling and Analysis of Granite Matrix Pore Structure and Hydraulic Characteristics in 2D and 3D Networks

    NASA Astrophysics Data System (ADS)

    Gvozdik, L.; Polak, M.; Zaruba, J.; Vanecek, M.

    2010-12-01

    A geological environment labeled as a Granite massif represents in terms of groundwater flow and transport a distinct hydrogeological environment from that of sedimentary basins, the characterisation of which is generally more complex and uncertain. Massifs are composed of hard crystalline rocks with the very low effective porosity. Due to their rheological properties such rocks are predisposed to brittle deformation resulting from changes in stress conditions. Our specific research project (Research on the influence of intergrangular porosity on deep geological disposal: geological formations, methodology and the development of measurement apparatus) is focussed on the problem of permeable zones within apparently undisturbed granitic rock matrix. The project including the both laboratory and in-situ tracer tests study migration along and through mineral grains in fresh and altered granite. The objective of the project is to assess whether intergranular porosity is a general characteristic of the granitic rock matrix or subject to significant evolution resulting from geochemical and/or hydrogeochemical processes, geotechnical and/or mechanical processes. Moreover, the research is focussed on evaluating methods quantifying intergranular porosity by both physical testing and mathematical modelling using verified standard hydrological software tools. Groundwater flow in microfractures and intergranular pores in granite rock matrix were simulated in three standard hydrogeological modeling programs with completely different conceptual approaches: MODFLOW (Equivalent Continuum concept), FEFLOW (Discrete Fracture and Equivalent Continuum concepts) and NAPSAC (Discrete Fracture Network concept). Specialized random fracture generators were used for creation of several 2D and 3D models in each of the chosen program. Percolation characteristics of these models were tested and analyzed. Several scenarios of laboratory tests of the rock samples permeability made in triaxial

  11. Self-assembly of 2D sandwich-structured MnFe{sub 2}O{sub 4}/graphene composites for high-performance lithium storage

    SciTech Connect

    Li, Songmei Wang, Bo; Li, Bin; Liu, Jianhua; Yu, Mei; Wu, Xiaoyu

    2015-01-15

    Highlights: • MFO/GN composites were synthesized by a facile in situ solvothermal approach. • The MFO microspheres are sandwiched between the graphene layers. • Each MFO microsphere is an interstitial cluster of nanoparticles. • The MFO/GN electrode exhibits an enhanced cyclability for Li-ion batteries anodes. - Abstract: In this study, two-dimensional (2D) sandwich-structured MnFe{sub 2}O{sub 4}/graphene (MFO/GN) composites are synthesized by a facile in situ solvothermal approach, using cetyltrimethylammonium bromide (CTAB) as cationic surfactant. As a consequence, the nanocomposites of MFO/GN self-assembled into a 2D sandwich structure, in which the interstitial cluster structure of microsphere-type MnFe{sub 2}O{sub 4} is sandwiched between the graphene layers. This special structure of the MFO/GN composites used as anodes for lithium-ion batteries will be favorable for the maximum accessible surface of electroactive materials, fast diffusion of lithium ions and migration of electron, and elastomeric space to accommodate volume changes during the discharge–charge processes. The as-synthesized MFO/GN composites deliver a high specific reversible capacity of 987.95 mA h g{sup −1} at a current density of 200 mA g{sup −1}, a good capacity retention of 69.27% after 80 cycles and excellent rate performance for lithium storage.

  12. Band structure of a 2D photonic crystal based on ferrofluids of Co(1-x)Znx Fe2O4 nanoparticles under perpendicular applied magnetic field

    NASA Astrophysics Data System (ADS)

    Lopez, Javier; Gonzalez, Luz Esther; Quinonez, Mario; Porras, Nelson; Zambrano, Gustavo; Gomez, Maria Elena

    2014-03-01

    Using a ferrfluid of cobalt-zinc ferrite nanoparticles Co(1 - x)ZnxFe2O4 coated with oleic acid and suspended in ethanol, we have fabricated a 2D photonic crystal (PC) by the application of an external magnetic field perpendicular to the plane of the ferrofluid. The 2D PC is made by rods of nanoparticles organized in a hexagonal structure. By means of the plane-wave expansion method, we study its photonic band structure (PBS) which depends on the effective permittivity and on the area ratio of the liquid phase. Additionaly, taking into account the Maxwell-Garnett theory we calculated the effective permittivity of the rods. We have found that the effective refractive index of the ferrofluid increases with its magnetization. Using these results we calculate the band structure of the photonic crystal at different applied magnetic fields, finding that the increase of the applied magnetic field shifts the band structure to lower frequencies with the appearance of more band gaps. Departamento de Física, Universidad del Valle, A.A. 25360, Cali, Colombia

  13. Conservation of electromagnetic coherent-mode structure on propagation

    NASA Astrophysics Data System (ADS)

    Voipio, Timo; Blomstedt, Kasimir; Setälä, Tero; Friberg, Ari T.

    2015-04-01

    The coherent-mode decomposition is an invaluable tool in assessing the effects of partial optical coherence. In this work we consider paraxial and nonparaxial propagation of the coherent modes associated with partially polarized, partially coherent electromagnetic fields so as to determine whether the modes advanced from the source plane to an observation plane also constitute the coherent modes at the observation plane. We show that within the paraxial approximation the coherent-mode structure, including the expansion coefficients, is always conserved on propagation. We further demonstrate, through advancing each of the three orthogonal electric-field components separately, that in nonparaxial propagation the mode structure is preserved if the field is spatially bandlimited to include only homogeneous plane waves, analogously to a similar result for scalar fields. The longitudinal components and nonparaxial propagation of the coherent modes corresponding to the 2×2 (transverse) source coherence matrix may as well be determined by use of the Luneburg method. The three-component electric fields so obtained are however shown, in general, to differ in the source plane from the coherent modes of the full 3×3 coherence matrix. Hence the coherent modes of the transverse coherence matrix are generally not related to those of the nonparaxially propagated electric field.

  14. Adaptive Control of Flexible Structures Using Residual Mode Filters

    NASA Technical Reports Server (NTRS)

    Balas, Mark J.; Frost, Susan

    2010-01-01

    Flexible structures containing a large number of modes can benefit from adaptive control techniques which are well suited to applications that have unknown modeling parameters and poorly known operating conditions. In this paper, we focus on a direct adaptive control approach that has been extended to handle adaptive rejection of persistent disturbances. We extend our adaptive control theory to accommodate troublesome modal subsystems of a plant that might inhibit the adaptive controller. In some cases the plant does not satisfy the requirements of Almost Strict Positive Realness. Instead, there maybe be a modal subsystem that inhibits this property. This section will present new results for our adaptive control theory. We will modify the adaptive controller with a Residual Mode Filter (RMF) to compensate for the troublesome modal subsystem, or the Q modes. Here we present the theory for adaptive controllers modified by RMFs, with attention to the issue of disturbances propagating through the Q modes. We apply the theoretical results to a flexible structure example to illustrate the behavior with and without the residual mode filter. We have proposed a modified adaptive controller with a residual mode filter. The RMF is used to accommodate troublesome modes in the system that might otherwise inhibit the adaptive controller, in particular the ASPR condition. This new theory accounts for leakage of the disturbance term into the Q modes. A simple three-mode example shows that the RMF can restore stability to an otherwise unstable adaptively controlled system. This is done without modifying the adaptive controller design.

  15. Molecular phylogenetics in 2D: ITS2 rRNA evolution and sequence-structure barcode from Veneridae to Bivalvia.

    PubMed

    Salvi, Daniele; Mariottini, Paolo

    2012-11-01

    In this study, we analyzed the nuclear ITS2 rRNA primary sequence and secondary structure in Veneridae and comparatively with 20 Bivalvia taxa to test the phylogenetic resolution of this marker and its suitability for molecular diagnosis at different taxonomic levels. Maximum likelihood and Bayesian trees based on primary sequences were congruent with (profile-) neighbor-joining trees based on a combined model of sequence-structure evolution. ITS2 showed higher resolution below the subfamily level, providing a phylogenetic signal comparable to (mitochondrial/nuclear) gene fragments 2-5 times longer. Structural elements of the ITS2 folding, such as specific mismatch pairing and compensatory base changes, provided further support for the monophyly of some groups and for their phylogenetic relationships. Veneridae ITS2 folding is structured in six domains (DI-VI) and shows five striking sequence-structure features. Two of them, the Basal and Apical STEMs, are common to Bivalvia, while the presence of both the Branched STEM and the Y/R stretches occurs in five superfamilies of the two Heterodonta orders Myoida and Veneroida, thus questioning their reciprocal monophyly. Our results validated the ITS2 as a suitable marker for venerids phylogenetics and taxonomy, and underlined the significance of including secondary structure information for both applications at several systematic levels within bivalves.

  16. 2D dual permeability modeling of flow and transport in a two-scale structured lignitic mine soil

    NASA Astrophysics Data System (ADS)

    Dusek, J.; Gerke, H. H.; Vogel, T.; Maurer, T.; Buczko, U.

    2009-04-01

    Two-dimensional single- and dual-permeability simulations are used to analyze water and solute fluxes in heterogeneous lignitic mine soil at a forest-reclaimed mine spoil heap. The soil heterogeneity on this experimental site "Bärenbrücker Höhe" resulted from inclined dumping structures and sediment mixtures that consist of sand with lignitic dust and embedded lignitic fragments. Observations on undisturbed field suction-cell lysimeters including tracer experiments revealed funneling-type preferential flow with lateral water and bromide movement along inclined sediment structures. The spatial distribution of soil structures and fragment distributions was acquired by a digital camera and identified by a supervised classification of the digital profile image. First, a classical single-domain modeling approach was used, with spatially variable scaling factors inferred from image analyses. In the next step, a two-continuum scenario was constructed to examine additional effects of nonequilibrium on the flow regime. The scaling factors used for the preferential flow domain are here obtained from the gradient of the grayscale images. So far, the single domain scenarios failed to predict the bromide leaching patterns although water effluent could be described. Dual-permeability model allows the incorporation of structural effects and can be used as a tool to further testing other approaches that account for structure effects. The numerical study suggests that additional experiments are required to obtain better understanding of the highly complex transport processes on this experimental site.

  17. Finite Element Method for Analysis of Band Structures of 2D Phononic Crystals with Archimedean-like tilings

    NASA Astrophysics Data System (ADS)

    Li, Jianbao; Wang, Yue-Sheng; Zhang, Chuanzeng

    2010-05-01

    In this paper, a finite element method based on the ABAQUS code and user subroutine is presented to evaluate the propagation of acoustic waves in the two-dimensional phononic crystals with Archimedean-like tilings. Two systems composed of cylinder scatters embedded in a host in Ladybug and Bathroom lattices are considered. Complete and accurate band structures and transmission spectra are obtained to identify the band gaps and eigenmodes. We found that Archimedean-like structures can have some advantages over the traditional square lattice regarding the completeness of the gap and its position and width. Also, due to the same square primitive unit cell and the first Brillouin zone, the two square-like lattices have similar acoustic response in lower bands. The results indicate that the finite element method is precise for the band structure computation of the complex phononic crystals with Archimedean tilings.

  18. Large-area 2D periodic crystalline silicon nanodome arrays on nanoimprinted glass exhibiting photonic band structure effects.

    PubMed

    Becker, C; Lockau, D; Sontheimer, T; Schubert-Bischoff, P; Rudigier-Voigt, E; Bockmeyer, M; Schmidt, F; Rech, B

    2012-04-01

    Two-dimensional silicon nanodome arrays are prepared on large areas up to 50 cm² exhibiting photonic band structure effects in the near-infrared and visible wavelength region by downscaling a recently developed fabrication method based on nanoimprint-patterned glass, high-rate electron-beam evaporation of silicon, self-organized solid phase crystallization and wet-chemical etching. The silicon nanodomes, arranged in square lattice geometry with 300 nm lattice constant, are optically characterized by angular resolved reflection measurements, allowing the partial determination of the photonic band structure. This experimentally determined band structure agrees well with the outcome of three-dimensional optical finite-element simulations. A 16% photonic bandgap is predicted for an optimized geometry of the silicon nanodome arrays. By variation of the duration of the selective etching step, the geometry as well as the optical properties of the periodic silicon nanodome arrays can be controlled systematically.

  19. Strict dual-mode large-mode-area fiber with multicore structure

    NASA Astrophysics Data System (ADS)

    Jin, Wenxing; Ren, Guobin; Jian, Wei; Jiang, Youchao; Wu, Yue; Yang, Yuguang; Shen, Ya; Jian, Shuisheng

    2016-05-01

    In this paper, we proposed a new kind of quasi-37-cores fiber structure consisting of 15 conventional cores and 22 air-hole cores. Strict dual-mode condition is systematically analyzed about three structure parameters, core-to-core pitch, relative core diameter, and difference of refractive index between core and cladding. Large effective area about 1910.98 μm2 with low bending loss less than 10-3 dB / m is achieved while keeping strict dual-mode. This structured fiber has a great potential in high power fiber lasers and amplifiers.

  20. Structure and Magnetic Ordering of a 2-D MnII(TCNE)I(OH2) (TCNE = tetracyanoethylene) Organic-based Magnet (Tc = 171 K)

    SciTech Connect

    S Lapidus; A McConnell; P Stephens; J Miller

    2011-12-31

    Mn{sup II}(TCNE)I(OH{sub 2}) was isolated from the reaction of tetracyanoethylene (TCNE) and MnI{sub 2}(THF){sub 3}, and has a 2-D structure possessing an unusual, asymmetric bonded {mu}{sub 4}-[TCNE]{sup {sm_bullet}-}. Direct antiferromagnetic coupling between the S = 5/2 Mn{sup II} and S = 1/2 [TCNE]{sup {sm_bullet}-} leads to magnetic ordering as a canted antiferromagnet at a T{sub c} of 171 K.

  1. Synthesis of 2D/2D Structured Mesoporous Co3O4 Nanosheet/N-Doped Reduced Graphene Oxide Composites as a Highly Stable Negative Electrode for Lithium Battery Applications.

    PubMed

    Sennu, Palanichamy; Kim, Hyo Sang; An, Jae Youn; Aravindan, Vanchiappan; Lee, Yun-Sung

    2015-08-01

    Mesoporous Co3O4 nanosheets (Co3 O4 -NS) and nitrogen-doped reduced graphene oxide (N-rGO) are synthesized by a facile hydrothermal approach, and the N-rGO/Co3O4 -NS composite is formulated through an infiltration procedure. Eventually, the obtained composites are subjected to various characterization techniques, such as XRD, Raman spectroscopy, surface area analysis, X-ray photoelectron spectroscopy (XPS), and TEM. The lithium-storage properties of N-rGO/Co3O4 -NS composites are evaluated in a half-cell assembly to ascertain their suitability as a negative electrode for lithium-ion battery applications. The 2D/2D nanostructured mesoporous N-rGO/Co3O4 -NS composite delivered a reversible capacity of about 1305 and 1501 mAh g(-1) at a current density of 80 mA g(-1) for the 1st and 50th cycles, respectively. Furthermore, excellent cyclability, rate capability, and capacity retention characteristics are noted for the N-rGO/Co3O4 -NS composite. This improved performance is mainly related to the existence of mesoporosity and a sheet-like 2D hierarchical morphology, which translates into extra space for lithium storage and a reduced electron pathway. Also, the presence of N-rGO and carbon shells in Co3O4 -NS should not be excluded from such exceptional performance, which serves as a reliable conductive channel for electrons and act as synergistically to accommodate volume expansion upon redox reactions. Ex-situ TEM, impedance spectroscopy, and XPS, are also conducted to corroborate the significance of the 2D morphology towards sustained lithium storage.

  2. Edge-localized mode avoidance and pedestal structure in I-mode plasmas

    SciTech Connect

    Walk, J. R. Hughes, J. W.; Hubbard, A. E.; Terry, J. L.; Whyte, D. G.; White, A. E.; Baek, S. G.; Reinke, M. L.; Theiler, C.; Churchill, R. M.; Rice, J. E.; Snyder, P. B.; Osborne, T.; Dominguez, A; Cziegler, I.

    2014-05-15

    I-mode is a high-performance tokamak regime characterized by the formation of a temperature pedestal and enhanced energy confinement, without an accompanying density pedestal or drop in particle and impurity transport. I-mode operation appears to have naturally occurring suppression of large Edge-Localized Modes (ELMs) in addition to its highly favorable scalings of pedestal structure and overall performance. Extensive study of the ELMy H-mode has led to the development of the EPED model, which utilizes calculations of coupled peeling-ballooning MHD modes and kinetic-ballooning mode (KBM) stability limits to predict the pedestal structure preceding an ELM crash. We apply similar tools to the structure and ELM stability of I-mode pedestals. Analysis of I-mode discharges prepared with high-resolution pedestal data from the most recent C-Mod campaign reveals favorable pedestal scalings for extrapolation to large machines—pedestal temperature scales strongly with power per particle P{sub net}/n{sup ¯}{sub e}, and likewise pedestal pressure scales as the net heating power (consistent with weak degradation of confinement with heating power). Matched discharges in current, field, and shaping demonstrate the decoupling of energy and particle transport in I-mode, increasing fueling to span nearly a factor of two in density while maintaining matched temperature pedestals with consistent levels of P{sub net}/n{sup ¯}{sub e}. This is consistent with targets for increased performance in I-mode, elevating pedestal β{sub p} and global performance with matched increases in density and heating power. MHD calculations using the ELITE code indicate that I-mode pedestals are strongly stable to edge peeling-ballooning instabilities. Likewise, numerical modeling of the KBM turbulence onset, as well as scalings of the pedestal width with poloidal beta, indicates that I-mode pedestals are not limited by KBM turbulence—both features identified with the trigger for large ELMs

  3. Solution structure of GCCAAT recognition motif by 2D NMR, spectral simulation, molecular modeling, and distance geometry calculations.

    PubMed

    Nibedita, R; Kumar, R A; Majumdar, A; Hosur, R V; Govil, G; Majumder, K; Chauhan, V S

    1993-09-01

    Solution conformation of a self-complementary 14-mer DNA duplex (d-GGATTGGCCAATCC) containing the GCCAAT recognition motif of several transcription factors has been investigated by NMR spectroscopy. Complete resonance assignment of all the protons (except H5',H5'' protons) has been obtained following standard procedures based on two-dimensional NMR techniques. Three-bond coupling constants have been determined by spectral simulation procedures. New strategies have been described and employed for quantifying NOE intensities from the structural point of view. Approximate ranges of gamma torsion angles have been obtained from a selective NOESY experiment, by estimating the J(4'-5'), J(4'-5''), or their sum in the H1'-H4' cross peaks of the spectrum. Likewise, ranges of epsilon torsion angles have been obtained by monitoring the H3' multiplicities in the H8/H6-H3' cross peaks in selective NOESY spectra. With the help of such a total of 73 coupling constraints, 79 NOE intensity constraints, and 108 H-bond constraints, model building has been carried out to obtain a structure which satisfies the constraints. Starting from such a structure, an expanded distance constraint set has been created which has been used for the distance geometry calculations using the program TANDY. In the best structure thus derived, interesting irregularities similar to a BI-BII transition have been observed in the center. The molecule exhibits a bend. The overall base stacking is different from that in either B- or A-DNA models. The base pairs are tilted with respect to the local helix axes. The observed structural features are likely to have important implications for the recognition mechanism of the GCCAAT motif.

  4. Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information.

    PubMed

    Fritzsching, K J; Yang, Y; Schmidt-Rohr, K; Hong, Mei

    2013-06-01

    We introduce a Python-based program that utilizes the large database of (13)C and (15)N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts. The program, called PACSYlite Unified Query (PLUQ), is designed to help assign peaks obtained from 2D (13)C-(13)C, (15)N-(13)C, or 3D (15)N-(13)C-(13)C magic-angle-spinning correlation spectra. We show secondary-structure specific 2D (13)C-(13)C correlation maps of all twenty amino acids, constructed from a chemical shift database of 262,209 residues. The maps reveal interesting conformation-dependent chemical shift distributions and facilitate searching of correlation peaks during amino-acid type assignment. Based on these correlations, PLUQ outputs the most likely amino acid types and the associated secondary structures from inputs of experimental chemical shifts. We test the assignment accuracy using four high-quality protein structures. Based on only the Cα and Cβ chemical shifts, the highest-ranked PLUQ assignments were 40-60 % correct in both the amino-acid type and the secondary structure. For three input chemical shifts (CO-Cα-Cβ or N-Cα-Cβ), the first-ranked assignments were correct for 60 % of the residues, while within the top three predictions, the correct assignments were found for 80 % of the residues. PLUQ and the chemical shift maps are expected to be useful at the first stage of sequential assignment, for combination with automated sequential assignment programs, and for highly disordered proteins for which secondary structure analysis is the main goal of structure determination.

  5. Elucidating structural characteristics of biomass using solution-state 2 D NMR with a mixture of deuterated dimethylsulfoxide and hexamethylphosphoramide

    DOE PAGES

    Pu, Yunqiao; Ragauskas, Arthur J.; Yoo, Chang Geun; Li, Mi

    2016-04-26

    In recent developments of NMR methods for characterization of lignocellulosic biomass allow improved understanding of plant cell-wall structures with minimal deconstruction and modification of biomass. This study introduces a new NMR solvent system composed of dimethylsulfoxide (DMSO-d6) and hexamethylphosphoramide (HMPA-d18). HMPA as a co-solvent enhanced swelling and mobility of the biomass samples; thereby it allowed enhancing signals of NMR spectra. Moreover, the structural information of biomass was successfully analyzed by the proposed NMR solvent system (DMSO-d6/HMPA-d18; 4:1, v/v) with different biomass. The proposed bi-solvent system does not require derivatization or isolation of biomass, facilitating a facile sample preparation and involvingmore » with no signals overlapping with biomass peaks. Furthermore, it also allows analyzing biomass with a room-temperature NMR probe instead of cryo-probes, which are traditionally used for enhancing signal intensities.« less

  6. Ag (I)-based 2D metal frameworks with helical structures decorated by the homochiral camphor-10-sulfonic acid

    NASA Astrophysics Data System (ADS)

    Guo, Peng; Wang, Jing; Wang, Jun; Pan, Daocheng; Xu, Guohai

    2010-12-01

    Two two-dimension homochiral Ag (I) metal frameworks constructed from enantiopure camphor-10-sulfonic acid and hexamethylenetetramine have been synthesized at the room temperature. These two complexes with (6, 3) topology decorated by the homochiral camphor-10-sulfonic acid possess the unique helical structures. The result of Circular Dichroism (CD) spectroscopy confirms that the bulk materials are homochiral and also indicates the handedness of the single crystals can be controlled by the chirality of the camphor-10-sulfonic acid.

  7. Separation of experimental 2D IR frequency-frequency correlation functions into structural and reorientation-induced contributions

    NASA Astrophysics Data System (ADS)

    Kramer, Patrick L.; Nishida, Jun; Fayer, Michael D.

    2015-09-01

    A vibrational transition frequency can couple to its environment through a directional vector interaction. In such cases, reorientation of the vibrational transition dipole (molecular orientational relaxation) and its frequency fluctuations can be strongly coupled. It was recently shown [Kramer et al., J. Chem. Phys. 142, 184505 (2015)] that differing frequency-frequency correlation function (FFCF) decays, due to reorientation-induced spectral diffusion (RISD), are observed with different two-dimensional infrared polarization configurations when such strong coupling is present. The FFC functional forms were derived for the situation in which all spectral diffusion is due to reorientational motion. We extend the previous theory to include vibrational frequency evolution (spectral diffusion) caused by structural fluctuations of the medium. Model systems with diffusive reorientation and several regimes of structural spectral diffusion rates are analyzed for first order Stark effect interactions. Additionally, the transition dipole reorientational motion in complex environments is frequently not completely diffusive. Several periods of restricted angular motion (wobbling-in-a-cone) may precede the final diffusive orientational randomization. The polarization-weighted FFCF decays are presented in this case of restricted transition dipole wobbling. With these extensions to the polarization-dependent FFCF expressions, the structural spectral diffusion dynamics of methanol in the room temperature ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate can be separated quantitatively from RISD using the experimental center line slope data. In addition, prior results on the spectral diffusion of water, methanol, and ethanol in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide are re-examined to elucidate the influence of reorientation on the data, which were interpreted in terms of structural fluctuations.

  8. Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy.

    PubMed

    Tu, Qing; Lange, Björn; Parlak, Zehra; Lopes, Joao Marcelo J; Blum, Volker; Zauscher, Stefan

    2016-07-26

    Interfaces and subsurface layers are critical for the performance of devices made of 2D materials and heterostructures. Facile, nondestructive, and quantitative ways to characterize the structure of atomically thin, layered materials are thus essential to ensure control of the resultant properties. Here, we show that contact-resonance atomic force microscopy-which is exquisitely sensitive to stiffness changes that arise from even a single atomic layer of a van der Waals-adhered material-is a powerful experimental tool to address this challenge. A combined density functional theory and continuum modeling approach is introduced that yields sub-surface-sensitive, nanomechanical fingerprints associated with specific, well-defined structure models of individual surface domains. Where such models are known, this information can be correlated with experimentally obtained contact-resonance frequency maps to reveal the (sub)surface structure of different domains on the sample. PMID:27263541

  9. A time series generalized functional model based method for vibration-based damage precise localization in structures consisting of 1D, 2D, and 3D elements

    NASA Astrophysics Data System (ADS)

    Sakaris, C. S.; Sakellariou, J. S.; Fassois, S. D.

    2016-06-01

    This study focuses on the problem of vibration-based damage precise localization via data-based, time series type, methods for structures consisting of 1D, 2D, or 3D elements. A Generalized Functional Model Based method is postulated based on an expanded Vector-dependent Functionally Pooled ARX (VFP-ARX) model form, capable of accounting for an arbitrary structural topology. The FP model's operating parameter vector elements are properly constrained to reflect any given topology. Damage localization is based on operating parameter vector estimation within the specified topology, so that the location estimate and its uncertainty bounds are statistically optimal. The method's effectiveness is experimentally demonstrated through damage precise localization on a laboratory spatial truss structure using various damage scenarios and a single pair of random excitation - vibration response signals in a low and limited frequency bandwidth.

  10. Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy.

    PubMed

    Tu, Qing; Lange, Björn; Parlak, Zehra; Lopes, Joao Marcelo J; Blum, Volker; Zauscher, Stefan

    2016-07-26

    Interfaces and subsurface layers are critical for the performance of devices made of 2D materials and heterostructures. Facile, nondestructive, and quantitative ways to characterize the structure of atomically thin, layered materials are thus essential to ensure control of the resultant properties. Here, we show that contact-resonance atomic force microscopy-which is exquisitely sensitive to stiffness changes that arise from even a single atomic layer of a van der Waals-adhered material-is a powerful experimental tool to address this challenge. A combined density functional theory and continuum modeling approach is introduced that yields sub-surface-sensitive, nanomechanical fingerprints associated with specific, well-defined structure models of individual surface domains. Where such models are known, this information can be correlated with experimentally obtained contact-resonance frequency maps to reveal the (sub)surface structure of different domains on the sample.

  11. Damage modes in dental layer structures.

    PubMed

    Jung, Y G; Wuttiphan, S; Peterson, I M; Lawn, B R

    1999-04-01

    Natural teeth (enamel/dentin) and most restorations are essentially layered structures. This study examines the hypothesis that coating thickness and coating/substrate mismatch are key factors in the determination of contact-induced damage in clinically relevant bilayer composites. Accordingly, we study crack patterns in two model "coating/substrate" bilayer systems conceived to simulate crown and tooth structures, at opposite extremes of elastic/plastic mismatch: porcelain on glass-infiltrated alumina ("soft/hard"); and glass-ceramic on resin composite ("hard/soft"). Hertzian contacts are used to investigate the evolution of fracture damage in the coating layers, as functions of contact load and coating thickness. The crack patterns differ radically in the two bilayer systems: In the porcelain coatings, cone cracks initiate at the coating top surface; in the glass-ceramic coatings, cone cracks again initiate at the top surface, but additional, upward-extending transverse cracks initiate at the internal coating/substrate interface, with the latter dominant. The substrate is thereby shown to have a profound influence on the damage evolution to ultimate failure in the bilayer systems. However, the cracks are highly stabilized in both systems, with wide ranges between the loads to initiate first cracking and to cause final failure, implying damage-tolerant structures. Finite element modeling is used to evaluate the tensile stresses responsible for the different crack types. The clinical relevance of these observations is considered. PMID:10326733

  12. Synthesis and structure of a 2D Zn complex with mixed ligands stacked in offset ABAB manner

    NASA Astrophysics Data System (ADS)

    Qin, Ling; Wang, Yan-Qing; Ni, Gang

    2016-07-01

    The title complex, {[Zn(ODIB)1/2( bpdc)]·2DMF} n was prepared under hydrothermal conditions (dimethylformamide and water) based on two ligands, namely, 1,1'-oxy-bis[3,5-diimidazolyl-benzene] (ODIB) and biphenyldicarboxylic acid (H2 bpdc). ODIB ligands link Zn cations to give layers in crystal. bpdc 2- anions coordinate to Zn atoms, however, their introduction does not increase the dimension of the structure. Each layer is partially passes through the adjacent layers in the offset ABAB manner.

  13. Can fractional quantum Hall effect be due to the formation of coherent wave structures in a 2D electron gas?

    NASA Astrophysics Data System (ADS)

    Mirza, Babur M.

    2016-05-01

    A microscopic theory of integer and fractional quantum Hall effects is presented here. In quantum density wave representation of charged particles, it is shown that, in a two-dimensional electron gas coherent structures form under the low temperature and high density conditions. With a sufficiently high applied magnetic field, the combined N particle quantum density wave exhibits collective periodic oscillations. As a result the corresponding quantum Hall voltage function shows a step-wise change in multiples of the ratio h/e2. At lower temperatures further subdivisions emerge in the Hall resistance, exhibiting the fractional quantum Hall effect.

  14. SPE-LEEM Studies on the Surface and Electronic Structure of 2-D Transition Metal Dichalcogenides (Part II)

    NASA Astrophysics Data System (ADS)

    Jin, Wencan; Yeh, Po-Chun; Zaki, Nader; Zhang, Datong; Sadowski, Jerzy; Al-Mahboob, Abdullah; van de Zande, Arend; Chenet, Daniel; Dadap, Jerry; Herman, Irving; Sutter, Peter; Hone, James; Osgood, Richard

    2014-03-01

    In this work, we studied the surface and electronic structure of monolayer and few-layer exfoliated MoS2 and WSe2, as well as chemical-vapor-deposition (CVD) grown MoS2, using Spectroscopic Photoemission and Low Energy Electron Microscope (SPE-LEEM). LEEM measurements reveal that, unlike exfoliated MoS2, CVD-grown MoS2 exhibits grain-boundary alterations due to surface strain. However, LEEM and micro-probe low energy electron diffraction show that the quality of CVD-grown MoS2 is comparable to that of exfoliated MoS2. Micrometer-scale angle-resolved photoemission spectroscopy (ARPES) measurement on exfoliated MoS2 and WSe2 single-crystals provides direct evidence for the shifting of the valence band maximum from Γ to K, when the layer number is thinned down to one, as predicted by density functional theory. Our measurements of the k-space resolved electronic structure allow for further comparison with other theoretical predictions and with transport measurements. This work is supported by DOE grant DE-FG 02-04-ER-46157, research carried out in part at the CFN and NSLS, Brookhaven National Laboratory.

  15. High Pressure Study of Delocalized Polarons in 2-D Lamellar Structure of Regio-Regular Poly(3-alkylthiophene) Films

    NASA Astrophysics Data System (ADS)

    An, C. P.; Jiang, X. M.; Vardeny, Z. V.

    2001-03-01

    The long-lived photoexcitations in poly(3-alkylthiophene) [P3AT] having a high head-to-tail ratio, the so called regio-regular (RR) P3AT, have been extensively studied by the photoinduced absorption (PA) spectroscopy using a FTIR spectrometer. In particular, delocalized polarons with DP1 (low energy) and DP2 (high energy) PA bands were observed in the self-assembled two-dimensional lamellar structure of RR P3AT films.(R. Osterbacka et al, Science, 287), p839 (2000) DP1 with a peak at ~0.1 eV is expected to red-shift as the interlayer distance decreases. This was indirectly confirmed before in the experiments by observing a red-shift in DP1 band as the aklyl sidegroup of the P3AT polymer decreases from dodecyl to hexyl.^2 In the present work we have succeeded, for the first time, to measure infrared PA spectra down to 400 cm-1 under high hydrostatic pressure up to 50 kbar with a diamond anvil cell. This technique was applied to RR P3AT in order to test the effect of the change in the interlayer distance for the same alkyl sidegroup, which is induced by the high pressure. We found that the first moment of the DP1 band red-shifts as the pressure increases. This result is in agreement with the delocalized polaron model in the lamellar structure.

  16. Global Failure Modes in Composite Structures

    NASA Technical Reports Server (NTRS)

    Knauss, W. G.; Gonzalez, Luis

    2001-01-01

    Composite materials provide well-known advantages for space and aeronautical applications in terms of strength and rigidity to weight ratios and other mechanical properties. As a consequence, their use has experienced a constant increase in the past decades and it is anticipated that this trend will be maintained in the near future. At the same time, being these materials relatively new compared to metals, and having failure characteristics completely different from them, their damage growth and their failure mechanisms are not as well understood in a predictive sense. For example, while in metals fracture produces "clean" cracks with their well defined analytically stress fields at the crack tip, composite fracture is a more complex phenomenon. Instead of a crack, we confront a "damage zone" that may include fiber breakage, fiber microbuckling, fiber pullout, matrix cracking, delamination, debonding or any combination of all these different mechanisms. These phenomena are prevalent in any failure process through an aircraft structure, whether one addresses a global failure such as the ripping of a fuselage or wing section, or whether one is concerned with the failure initiation near a thickness change at stringers or other reinforcement. Thus the topic that has been under consideration has wide application in any real structure and is considered an essential contribution to the predictive failure analysis capability for aircraft containing composite components. The heterogeneity and the anisotropy of composites are not only advantageous but essential characteristics, yet these same features provide complex stress fields, especially in the presence of geometrical discontinuities such as notches, holes or cutouts or structural elements such as stiffeners, stringers, etc. To properly address the interaction between a damage/crack front and a hole with a stringer it is imperative that the stress and deformation fields of the former be (sufficiently well) characterized

  17. Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

    SciTech Connect

    Chien, Ellen Y.T.; Liu, Wei; Zhao, Qiang; Katritch, Vsevolod; Han, Gye Won; Hanson, Michael A.; Shi, Lei; Newman, Amy Hauck; Javitch, Jonathan A.; Cherezov, Vadim; Stevens, Raymond C.

    2010-11-30

    Dopamine modulates movement, cognition, and emotion through activation of dopamine G protein-coupled receptors in the brain. The crystal structure of the human dopamine D3 receptor (D3R) in complex with the small molecule D2R/D3R-specific antagonist eticlopride reveals important features of the ligand binding pocket and extracellular loops. On the intracellular side of the receptor, a locked conformation of the ionic lock and two distinctly different conformations of intracellular loop 2 are observed. Docking of R-22, a D3R-selective antagonist, reveals an extracellular extension of the eticlopride binding site that comprises a second binding pocket for the aryl amide of R-22, which differs between the highly homologous D2R and D3R. This difference provides direction to the design of D3R-selective agents for treating drug abuse and other neuropsychiatric indications.

  18. Probing the 2D temperature structure of protoplanetary disks with Herschel observations of high-J CO lines

    NASA Astrophysics Data System (ADS)

    Fedele, D.; van Dishoeck, E. F.; Kama, M.; Bruderer, S.; Hogerheijde, M. R.

    2016-06-01

    The gas temperature structure of protoplanetary disks is a key ingredient for interpreting various disk observations and for quantifying the subsequent evolution of these systems. The comparison of low- and mid-J CO rotational lines is a powerful tool for assessing the temperature gradient in the warm molecular layer of disks. Spectrally resolved high-J (Ju> 14) CO lines probe intermediate distances and heights from the star that are not sampled by (sub-)millimeter CO spectroscopy. This paper presents new Herschel/HIFI and archival PACS observations of 12CO, 13CO, and [C ii] emission in four Herbig AeBe disks (HD 100546, HD 97048, IRS 48, HD 163296) and three T Tauri disks (AS 205, S CrA, TW Hya). In the case of the T Tauri systems AS 205 and S CrA, the CO emission has a single-peaked profile, likely due to a slow wind. For all the other systems, the Herschel CO spectra are consistent with pure disk emission and the spectrally resolved lines (HIFI) and the CO rotational ladder (PACS) are analyzed simultaneously assuming power-law temperature and column density profiles, using the velocity profile to locate the emission in the disk. The temperature profile varies substantially from disk to disk. In particular, Tgas in the disk surface layers can differ by up to an order of magnitude among the four Herbig AeBe systems; HD 100546 is the hottest and HD 163296 the coldest disk in the sample. Clear evidence of a warm disk layer where Tgas>Tdust is found in all the Herbig Ae disks. The observed CO fluxes and line profiles are compared to predictions of physical-chemical models. The primary parameters affecting the disk temperature structure are the flaring angle, the gas-to-dust mass ratio, the scale height, and the dust settling.

  19. Two Keggin-type heteropolytungstates with transition metal as a central atom: Crystal structure and magnetic study with 2D-IR correlation spectroscopy

    SciTech Connect

    Chai, Feng; Chen, YiPing; You, ZhuChai; Xia, ZeMin; Ge, SuZhi; Sun, YanQiong; Huang, BiHua

    2013-06-01

    Two Keggin-type heteropolytungstates, [Co(phen)₃]₃[CoW₁₂O₄₀]·9H₂O 1 (phen=1,10-phenanthroline) and [Fe(phen)₃]₂[FeW₁₂O₄₀]·H₃O·H₂O 2, have been synthesized via the hydrothermal technique and characterized by single crystal X-ray diffraction analyses, IR, XPS, TG analysis, UV–DRS, XRD, thermal-dependent and magnetic-dependent 2D-COS IR (two-dimensional infrared correlation spectroscopy). Crystal structure analysis reveals that the polyanions in compound 1 are linked into 3D supramolecule through hydrogen bonding interactions between lattice water molecules and terminal oxygen atoms of polyanion units, and [Co(phen)₃]²⁺ cations distributed in the polyanion framework with many hydrogen bonding interactions. The XPS spectra indicate that all the Co atoms in 1 are +2 oxidation state, the Fe atoms in 2 existing with +2 and +3 mixed oxidation states. - Graphical abstract: The magnetic-dependent synchronous 2D correlation IR spectra of 1 (a), 2 (b) over 0–50 mT in the range of 600–1000 cm⁻¹, the obvious response indicate two Keggin polyanions skeleton susceptible to applied magnetic field. Highlights: • Two Keggin-type heteropolytungstates with transition metal as a central atom has been obtained. • Compound 1 forms into 3D supramolecular architecture through hydrogen bonding between water molecules and polyanions. • Magnetic-dependent 2D-IR correlation spectroscopy was introduced to discuss the magnetism of polyoxometalate.

  20. Strain-Gated Field Effect Transistor of a MoS2-ZnO 2D-1D Hybrid Structure.

    PubMed

    Chen, Libo; Xue, Fei; Li, Xiaohui; Huang, Xin; Wang, Longfei; Kou, Jinzong; Wang, Zhong Lin

    2016-01-26

    Two-dimensional (2D) molybdenum disulfide (MoS2) is an exciting material due to its unique electrical, optical, and piezoelectric properties. Owing to an intrinsic band gap of 1.2-1.9 eV, monolayer or a-few-layer MoS2 is used for fabricating field effect transistors (FETs) with high electron mobility and on/off ratio. However, the traditional FETs are controlled by an externally supplied gate voltage, which may not be sensitive enough to directly interface with a mechanical stimulus for applications in electronic skin. Here we report a type of top-pressure/force-gated field effect transistors (PGFETs) based on a hybrid structure of a 2D MoS2 flake and 1D ZnO nanowire (NW) array. Once an external pressure is applied, the piezoelectric polarization charges created at the tips of ZnO NWs grown on MoS2 act as a gate voltage to tune/control the source-drain transport property in MoS2. At a 6.25 MPa applied stimulus on a packaged device, the source-drain current can be tuned for ∼25%, equivalent to the results of applying an extra -5 V back gate voltage. Another type of PGFET with a dielectric layer (Al2O3) sandwiched between MoS2 and ZnO also shows consistent results. A theoretical model is proposed to interpret the received data. This study sets the foundation for applying the 2D material-based FETs in the field of artificial intelligence.

  1. Strain-Gated Field Effect Transistor of a MoS2-ZnO 2D-1D Hybrid Structure.

    PubMed

    Chen, Libo; Xue, Fei; Li, Xiaohui; Huang, Xin; Wang, Longfei; Kou, Jinzong; Wang, Zhong Lin

    2016-01-26

    Two-dimensional (2D) molybdenum disulfide (MoS2) is an exciting material due to its unique electrical, optical, and piezoelectric properties. Owing to an intrinsic band gap of 1.2-1.9 eV, monolayer or a-few-layer MoS2 is used for fabricating field effect transistors (FETs) with high electron mobility and on/off ratio. However, the traditional FETs are controlled by an externally supplied gate voltage, which may not be sensitive enough to directly interface with a mechanical stimulus for applications in electronic skin. Here we report a type of top-pressure/force-gated field effect transistors (PGFETs) based on a hybrid structure of a 2D MoS2 flake and 1D ZnO nanowire (NW) array. Once an external pressure is applied, the piezoelectric polarization charges created at the tips of ZnO NWs grown on MoS2 act as a gate voltage to tune/control the source-drain transport property in MoS2. At a 6.25 MPa applied stimulus on a packaged device, the source-drain current can be tuned for ∼25%, equivalent to the results of applying an extra -5 V back gate voltage. Another type of PGFET with a dielectric layer (Al2O3) sandwiched between MoS2 and ZnO also shows consistent results. A theoretical model is proposed to interpret the received data. This study sets the foundation for applying the 2D material-based FETs in the field of artificial intelligence. PMID:26695840

  2. Mode structure of planar optical antennas on dielectric substrates.

    PubMed

    Word, Robert C; Könenkamp, Rolf

    2016-08-01

    We report a numerical study, supported by photoemission electron microscopy (PEEM), of sub-micron planar optical antennas on transparent substrate. We find these antennas generate intricate near-field spatial field distributions with odd and even numbers of nodes. We show that the field distributions are primarily superpositions of planar surface plasmon polariton modes confined to the metal/substrate interface. The mode structure provides opportunities for coherent switching and optical control in sub-micron volumes. PMID:27505835

  3. Mode structure of planar optical antennas on dielectric substrates.

    PubMed

    Word, Robert C; Könenkamp, Rolf

    2016-08-01

    We report a numerical study, supported by photoemission electron microscopy (PEEM), of sub-micron planar optical antennas on transparent substrate. We find these antennas generate intricate near-field spatial field distributions with odd and even numbers of nodes. We show that the field distributions are primarily superpositions of planar surface plasmon polariton modes confined to the metal/substrate interface. The mode structure provides opportunities for coherent switching and optical control in sub-micron volumes.

  4. An analysis of electrochemical energy storage using electrodes fabricated from atomically thin 2D structures of MoS2, graphene and MoS2/graphene composites

    NASA Astrophysics Data System (ADS)

    Huffstutler, Jacob D.

    The behavior of 2D materials has become of great interest in the wake of development of electrochemical double-layer capacitors (EDLCs) and the discovery of monolayer graphene by Geim and Novoselov. This study aims to analyze the response variance of 2D electrode materials for EDLCs prepared through the liquid-phase exfoliation method when subjected to differing conditions. Once exfoliated, samples are tested with a series of structural characterization methods, including tunneling electron microscopy, atomic force microscopy, Raman spectroscopy, and x-ray photoelectron spectroscopy. A new ionic liquid for EDLC use, 1-butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate is compared in performance to 6M potassium hydroxide aqueous electrolyte. Devices composed of liquid-phase exfoliated graphene / MoS2 composites are analyzed by concentration for ideal performance. Device performance under cold extreme temperatures for the ionic fluid is presented as well. A brief overview of by-layer analysis of graphene electrode materials is presented as-is. All samples were tested with cyclic voltammetry, galvanostatic charge-discharge, and electrochemical impedance spectroscopy, with good capacitive results. The evolution of electrochemical behavior through the altered parameters is tracked as well.

  5. Crystal structure and antiferromagnetic ordering of quasi-2D [Cu(HF{sub 2})(pyz){sub 2}]TaF{sub 6} (pyz = pyrazine).

    SciTech Connect

    Manson, J. L.; Schlueter, J. A.; McDonald, R. D.; Singleton, J.; Materials Science Division; Eastern Washington Univ.; LANL

    2010-04-01

    The crystal structure of the title compound was determined by X-ray diffraction at 90 and 295 K. Copper(II) ions are coordinated to four bridging pyz ligands to form square layers in the ab-plane. Bridging HF{sub 2}{sup -} ligands join the layers together along the c-axis to afford a tetragonal, three-dimensional (3D) framework that contains Taf{sub 6}{sup -} anions in every cavity. At 295 K, the pyz rings lie exactly perpendicular to the layers and cooling to 90 K induces a canting of those rings. Magnetically, the compound exhibits 2D antiferromagnetic correlations within the 2D layers with an exchange interaction of -13.1(1) K. Weak interlayer interactions, as mediated by Cu-F-H-F-Cu, leads to long-range magnetic order below 4.2 K. Pulsed-field magnetization data at 0.5 K show a concave curvature with increasing B and reveal a saturation magnetization at 35.4 T.

  6. Hyperfine structure and lifetime measurements in the 4s2nd 2D3/2 Rydberg sequence of Ga I by time-resolved laser spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Chunqing; Tian, Yanshan; Yu, Qi; Bai, Wanshuang; Wang, Xinghao; Wang, Chong; Dai, Zhenwen

    2016-05-01

    The hyperfine structure (HFS) constants of the 4s2nd 2D3/2 (n=6-18) Rydberg sequence and the 4s26p 2P3/2 level for two isotopes of 69Ga and 71Ga atoms were measured by means of the time-resolved laser-induced fluorescence (TR-LIF) technique and the quantum beat method. The observed hyperfine quantum beat spectra were analyzed and the magnetic-dipole HFS constants A as well as the electric-quadrupole HFS constants B of these levels were obtained by Fourier transform and a program for multiple regression analysis. Also using TR-LIF method radiative lifetimes of the above sequence states were determined at room temperature. The measured lifetime values range from 69 to 2279 ns with uncertainties no more than 10%. To our knowledge, the HFS constants of this Rydberg sequence and the lifetimes of the 4s2nd 2D3/2 (n=10-18) levels are reported for the first time. Good agreement between our results and the previous is achieved.

  7. Assembly of 1D, 2D and 3D lanthanum(iii) coordination polymers with perchlorinated benzenedicarboxylates: positional isomeric effect, structural transformation and ring-opening polymerisation of glycolide.

    PubMed

    Chen, Sheng-Chun; Dai, An-Qi; Huang, Kun-Lin; Zhang, Zhi-Hui; Cui, Ai-Jun; He, Ming-Yang; Chen, Qun

    2016-02-28

    Utilizing a series of positional isomers of tetrachlorinated benzenedicarboxylic acid ligands, seven La(iii)-based coordination polymers were solvothermally synthesized and structurally characterized. Their structural dimensionalities varying from 1D double chains, to the 2D 3,4,5-connected network, to 3D 6-connected pcu topological nets are only governed by the positions of carboxyl groups on the tetrachlorinated benzene ring. A comprehensive analysis and comparison reveals that the size of the carbonyl solvent molecules (DMF, DEF, DMA, and NMP) can affect the coordination geometries around the La(iii) ions, the coordination modes of carboxylate groups, the packing arrangements, and the void volumes of the overall crystal lattices. One as-synthesized framework further shows an unprecedented structural transformation from a 3D 6-connected network to a 3D 4,5-connected net through the dissolution and reformation pathway in water, suggesting that these easily hydrolyzed lanthanide complexes may serve as precursors to produce new high-dimensional frameworks. The bulk solvent-free melt polymerisation of glycolide utilizing these La(iii) complexes as initiators has been reported herein for the first time. All complexes were found to promote the polymerization of glycolide over a temperature range of 200 to 220 °C, producing poly(glycolic acid) (PGA) with a molecular weight up to 93,280. Under the same experimental conditions, the different catalytic activities for these complexes may result from their structural discrepancy.

  8. Assembly of 1D, 2D and 3D lanthanum(iii) coordination polymers with perchlorinated benzenedicarboxylates: positional isomeric effect, structural transformation and ring-opening polymerisation of glycolide.

    PubMed

    Chen, Sheng-Chun; Dai, An-Qi; Huang, Kun-Lin; Zhang, Zhi-Hui; Cui, Ai-Jun; He, Ming-Yang; Chen, Qun

    2016-02-28

    Utilizing a series of positional isomers of tetrachlorinated benzenedicarboxylic acid ligands, seven La(iii)-based coordination polymers were solvothermally synthesized and structurally characterized. Their structural dimensionalities varying from 1D double chains, to the 2D 3,4,5-connected network, to 3D 6-connected pcu topological nets are only governed by the positions of carboxyl groups on the tetrachlorinated benzene ring. A comprehensive analysis and comparison reveals that the size of the carbonyl solvent molecules (DMF, DEF, DMA, and NMP) can affect the coordination geometries around the La(iii) ions, the coordination modes of carboxylate groups, the packing arrangements, and the void volumes of the overall crystal lattices. One as-synthesized framework further shows an unprecedented structural transformation from a 3D 6-connected network to a 3D 4,5-connected net through the dissolution and reformation pathway in water, suggesting that these easily hydrolyzed lanthanide complexes may serve as precursors to produce new high-dimensional frameworks. The bulk solvent-free melt polymerisation of glycolide utilizing these La(iii) complexes as initiators has been reported herein for the first time. All complexes were found to promote the polymerization of glycolide over a temperature range of 200 to 220 °C, producing poly(glycolic acid) (PGA) with a molecular weight up to 93,280. Under the same experimental conditions, the different catalytic activities for these complexes may result from their structural discrepancy. PMID:26811117

  9. Fine structure of coupled optical modes in photonic molecules

    NASA Astrophysics Data System (ADS)

    Rakovich, Y. P.; Donegan, J. F.; Gerlach, M.; Bradley, A. L.; Connolly, T. M.; Boland, J. J.; Gaponik, N.; Rogach, A.

    2004-11-01

    We report on the coherent coupling of whispering gallery modes (WGM) in a photonic molecule formed from two melamine-formaldehyde spherical microcavities with a thin shell of CdTe nanocrystals. Utilizing a microporous polymer structure to orient the photonic molecule, we have excited the photonic molecule both on and off axis. This controllable geometry has allowed the observation of an off-axis fine structure that consists of very sharp peaks resulting from the removal of the WGM degeneracy with respect to the azimuthal quantum number m . The mode splittings are in very good agreement with theory.

  10. Fine structure of coupled optical modes in photonic molecules

    SciTech Connect

    Rakovich, Y.P.; Donegan, J.F.; Gerlach, M.; Bradley, A.L.; Connolly, T.M.; Boland, J.J.; Gaponik, N.; Rogach, A.

    2004-11-01

    We report on the coherent coupling of whispering gallery modes (WGM) in a photonic molecule formed from two melamine-formaldehyde spherical microcavities with a thin shell of CdTe nanocrystals. Utilizing a microporous polymer structure to orient the photonic molecule, we have excited the photonic molecule both on and off axis. This controllable geometry has allowed the observation of an off-axis fine structure that consists of very sharp peaks resulting from the removal of the WGM degeneracy with respect to the azimuthal quantum number m. The mode splittings are in very good agreement with theory.

  11. Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62.

    PubMed

    Fukuyoshi, Shuichi; Kometani, Masaharu; Watanabe, Yurie; Hiratsuka, Masahiro; Yamaotsu, Noriyuki; Hirono, Shuichi; Manabe, Noriyoshi; Takahashi, Ohgi; Oda, Akifumi

    2016-01-01

    Many natural mutants of the drug metabolizing enzyme cytochrome P450 (CYP) 2D6 have been reported. Because the enzymatic activities of many mutants are different from that of the wild type, the genetic polymorphism of CYP2D6 plays an important role in drug metabolism. In this study, the molecular dynamics simulations of the wild type and mutants of CYP2D6, CYP2D6.1, 2, 10, 14A, 51, and 62 were performed, and the predictions of static and dynamic structures within them were conducted. In the mutant CYP2D6.10, 14A, and 61, dynamic properties of the F-G loop, which is one of the components of the active site access channel of CYP2D6, were different from that of the wild type. The F-G loop acted as the "hatch" of the channel, which was closed in those mutants. The structure of CYP2D6.51 was not converged by the simulation, which indicated that the three-dimensional structure of CYP2D6.51 was largely different from that of the wild type. In addition, the intramolecular interaction network of CYP2D6.10, 14A, and 61 was different from that of the wild type, and it is considered that these structural changes are the reason for the decrease or loss of enzymatic activities. On the other hand, the static and dynamic properties of CYP2D6.2, whose activity was normal, were not considerably different from those of the wild type.

  12. Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62

    PubMed Central

    Watanabe, Yurie; Hiratsuka, Masahiro; Yamaotsu, Noriyuki; Hirono, Shuichi; Manabe, Noriyoshi; Takahashi, Ohgi; Oda, Akifumi

    2016-01-01

    Many natural mutants of the drug metabolizing enzyme cytochrome P450 (CYP) 2D6 have been reported. Because the enzymatic activities of many mutants are different from that of the wild type, the genetic polymorphism of CYP2D6 plays an important role in drug metabolism. In this study, the molecular dynamics simulations of the wild type and mutants of CYP2D6, CYP2D6.1, 2, 10, 14A, 51, and 62 were performed, and the predictions of static and dynamic structures within them were conducted. In the mutant CYP2D6.10, 14A, and 61, dynamic properties of the F-G loop, which is one of the components of the active site access channel of CYP2D6, were different from that of the wild type. The F-G loop acted as the “hatch” of the channel, which was closed in those mutants. The structure of CYP2D6.51 was not converged by the simulation, which indicated that the three-dimensional structure of CYP2D6.51 was largely different from that of the wild type. In addition, the intramolecular interaction network of CYP2D6.10, 14A, and 61 was different from that of the wild type, and it is considered that these structural changes are the reason for the decrease or loss of enzymatic activities. On the other hand, the static and dynamic properties of CYP2D6.2, whose activity was normal, were not considerably different from those of the wild type. PMID:27046024

  13. MJO structure associated with the higher-order CEOF modes

    NASA Astrophysics Data System (ADS)

    Liu, Ping

    2014-10-01

    The real-time multivariate Madden-Julian oscillation (RMM; MJO) index has been widely employed to monitor the amplitude, phase, and time evolution of MJO events, as the index is formulated from the leading two combined-empirical orthogonal function (CEOF) modes of daily anomalous OLR and 850- and 200-hPa zonal winds, and the modes describe the MJO dynamics well. These two CEOF modes, however, are known to dominate in power spectra at zonal wavenumber one and may underestimate the power and structure at wavenumbers 2-5 where many MJO events are also prominent. This study approximated a baseline for MJO by applying band-pass filters to daily anomalies on 30-100 day periods and at 1-5 eastward propagating waves, as slightly different bands led to the same conclusions. Following the procedures to develop the RMM index, the daily anomalous data were derived and subjected to the CEOF analysis with all modes archived for diagnosis. Different numbers of the leading modes were compared in explained variance, standard deviation (STD), and wavenumber power spectra to describe the overall MJO magnitude and structure, and on the Hovmöller diagrams to represent the evolution of three distinct MJO events. Results show that the two leading CEOF modes explain only a small portion of the power spectra at wavenumbers 2-5. This spectral leakage notably reduces the MJO amplitude, particularly of the OLR in the western Pacific. The CEOF modes 3-10 can withhold power sufficiently such that the anomalies reconstructed by the first 10 modes contribute most of the baseline variance; their structures agree well with the baseline by constituting nearly the same proportion in the region from the central Indian Ocean to the dateline and by providing more complete evolutions of the three MJO events on the Hovmöller diagrams. Meanwhile, these modes introduce a notable amount of power for the equatorial Rossby and Kelvin waves that are partially embedded in the evolution of MJO. The first 50 of

  14. Crystal structure and temperature-dependent fluorescent property of a 2D cadmium (II) complex based on 3,6-dibromobenzene-1,2,4,5-tetracarboxylic acid

    NASA Astrophysics Data System (ADS)

    Zhang, Liang-Liang; Guo, Yu; Wei, Yan-Hui; Guo, Jie; Wang, Xing-Po; Sun, Dao-Feng

    2013-04-01

    A new cadmium (II) organic coordination polymers [Cd(dbtec)0.5(H2O)3]·H2O (1), has been constructed based on 3,6-dibromobenzene-1,2,4,5-tetracarboxylic acid (H4dbtec), and characterized by elemental analysis (EA), infrared spectroscopy (IR), powder X-ray diffraction (PXRD), and single crystal X-ray diffraction. In 1, μ2-η1:η1 and μ4-η2:η2 dbtec ligands link four hepta-coordinated CdII ions to form a 2D 44 topological layer structure, which is further connected into an interesting 3D network by hydrogen bond and Br⋯O halogen bond. Moreover, the thermal stabilities, solid ultraviolet spectroscopy and temperature-dependent fluorescent properties of 1 were investigated.

  15. Aniso2D

    2005-07-01

    Aniso2d is a two-dimensional seismic forward modeling code. The earth is parameterized by an X-Z plane in which the seismic properties Can have monoclinic with x-z plane symmetry. The program uses a user define time-domain wavelet to produce synthetic seismograms anrwhere within the two-dimensional media.

  16. Towards 2D nanocomposites

    NASA Astrophysics Data System (ADS)

    Jang, Hyun-Sook; Yu, Changqian; Hayes, Robert; Granick, Steve

    2015-03-01

    Polymer vesicles (``polymersomes'') are an intriguing class of soft materials, commonly used to encapsulate small molecules or particles. Here we reveal they can also effectively incorporate nanoparticles inside their polymer membrane, leading to novel ``2D nanocomposites.'' The embedded nanoparticles alter the capacity of the polymersomes to bend and to stretch upon external stimuli.

  17. Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.

    PubMed

    Wang, Tuo; Yang, Hui; Kubicki, James D; Hong, Mei

    2016-06-13

    The native cellulose of bacterial, algal, and animal origins has been well studied structurally using X-ray and neutron diffraction and solid-state NMR spectroscopy, and is known to consist of varying proportions of two allomorphs, Iα and Iβ, which differ in hydrogen bonding, chain packing, and local conformation. In comparison, cellulose structure in plant primary cell walls is much less understood because plant cellulose has lower crystallinity and extensive interactions with matrix polysaccharides. Here we have combined two-dimensional magic-angle-spinning (MAS) solid-state nuclear magnetic resonance (solid-state NMR) spectroscopy at high magnetic fields with density functional theory (DFT) calculations to obtain detailed information about the structural polymorphism and spatial distributions of plant primary-wall cellulose. 2D (13)C-(13)C correlation spectra of uniformly (13)C-labeled cell walls of several model plants resolved seven sets of cellulose chemical shifts. Among these, five sets (denoted a-e) belong to cellulose in the interior of the microfibril while two sets (f and g) can be assigned to surface cellulose. Importantly, most of the interior cellulose (13)C chemical shifts differ significantly from the (13)C chemical shifts of the Iα and Iβ allomorphs, indicating that plant primary-wall cellulose has different conformations, packing, and hydrogen bonding from celluloses of other organisms. 2D (13)C-(13)C correlation experiments with long mixing times and with water polarization transfer revealed the spatial distributions and matrix-polysaccharide interactions of these cellulose structures. Celluloses f and g are well mixed chains on the microfibril surface, celluloses a and b are interior chains that are in molecular contact with the surface chains, while cellulose c resides in the core of the microfibril, outside spin diffusion contact with the surface. Interestingly, cellulose d, whose chemical shifts differ most significantly from those of

  18. Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.

    PubMed

    Wang, Tuo; Yang, Hui; Kubicki, James D; Hong, Mei

    2016-06-13

    The native cellulose of bacterial, algal, and animal origins has been well studied structurally using X-ray and neutron diffraction and solid-state NMR spectroscopy, and is known to consist of varying proportions of two allomorphs, Iα and Iβ, which differ in hydrogen bonding, chain packing, and local conformation. In comparison, cellulose structure in plant primary cell walls is much less understood because plant cellulose has lower crystallinity and extensive interactions with matrix polysaccharides. Here we have combined two-dimensional magic-angle-spinning (MAS) solid-state nuclear magnetic resonance (solid-state NMR) spectroscopy at high magnetic fields with density functional theory (DFT) calculations to obtain detailed information about the structural polymorphism and spatial distributions of plant primary-wall cellulose. 2D (13)C-(13)C correlation spectra of uniformly (13)C-labeled cell walls of several model plants resolved seven sets of cellulose chemical shifts. Among these, five sets (denoted a-e) belong to cellulose in the interior of the microfibril while two sets (f and g) can be assigned to surface cellulose. Importantly, most of the interior cellulose (13)C chemical shifts differ significantly from the (13)C chemical shifts of the Iα and Iβ allomorphs, indicating that plant primary-wall cellulose has different conformations, packing, and hydrogen bonding from celluloses of other organisms. 2D (13)C-(13)C correlation experiments with long mixing times and with water polarization transfer revealed the spatial distributions and matrix-polysaccharide interactions of these cellulose structures. Celluloses f and g are well mixed chains on the microfibril surface, celluloses a and b are interior chains that are in molecular contact with the surface chains, while cellulose c resides in the core of the microfibril, outside spin diffusion contact with the surface. Interestingly, cellulose d, whose chemical shifts differ most significantly from those of

  19. Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis.

    PubMed

    Li, Jiazhong; Li, Shuyan; Bai, Chongliang; Liu, Huanxiang; Gramatica, Paola

    2013-07-01

    Malaria is a fatal tropical and subtropical disease caused by the protozoal species Plasmodium. Many commonly available antimalarial drugs and therapies are becoming ineffective because of the emergence of multidrug resistant Plasmodium falciparum, which drives the need for the development of new antimalarial drugs. Recently, a series of 3-carboxyl-4(1H)-quinolone analogs, derived from the famous compound endochin, were reported as promising candidates for orally efficacious antimalarials. In this study, to analyze the structure-activity relationships (SAR) of these quinolones and investigate the structural requirements for antimalarial activity, the 2D multiple linear regressions (MLR) method and 3D comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods are employed to evolve different QSAR models. All these models give satisfactory results with highly accurate fitting and strong external predictive abilities for chemicals not used in model development. Furthermore, the contour maps from 3D models can provide an intuitive understanding of the key structure features responsible for the antimalarial activities. In conclusion, we summarize the detailed position-specific structural requirements of these derivatives accordingly. All these results are helpful for the rational design of new compounds with higher antimalarial bioactivities.

  20. Investigation of 2D photonic crystal structure based channel drop filter using quad shaped photonic crystal ring resonator for CWDM system

    NASA Astrophysics Data System (ADS)

    Chhipa, Mayur Kumar; Dusad, Lalit Kumar

    2016-05-01

    In this paper, the design & performance of two dimensional (2-D) photonic crystal structure based channel drop filter is investigated using quad shaped photonic crystal ring resonator. In this paper, Photonic Crystal (PhC) based on square lattice periodic arrays of Gallium Indium Phosphide (GaInP) rods in air structure have been investigated using Finite Difference Time Domain (FDTD) method and photonic band gap is being calculated using Plane Wave Expansion (PWE) method. The PhC designs have been optimized for telecommunication wavelength λ= 1571 nm by varying the rods lattice constant. The number of rods in Z and X directions is 21 and 20, with lattice constant 0.540 nm it illustrates that the arrangement of Gallium Indium Phosphide (GaInP) rods in the structure which gives the overall size of the device around 11.4 µm × 10.8 µm. The designed filter gives good dropping efficiency using 3.298, refractive index. The designed structure is useful for CWDM systems. This device may serve as a key component in photonic integrated circuits. The device is ultra compact with the overall size around 123 µm2.

  1. A Simple Laser Teaching Aid for Transverse Mode Structure Demonstration

    ERIC Educational Resources Information Center

    Ren, Cheng; Zhang, Shulian

    2009-01-01

    A teaching aid for demonstrating the transverse mode structure in lasers is described. A novel device called "multi-dimension adjustable combined cat-eye reflector" has been constructed from easily available materials to form a He-Ne laser resonator. By finely adjusting the cat-eye, the boundary conditions of the laser cavity can be altered, which…

  2. The coupled dipole modes of the NLC accelerator structure

    SciTech Connect

    Bane, K.L.F.; Gluckstern, R.; Holtkamp, N.

    1992-03-01

    The proposed accelerator cavity of the Next Linear Collider (NLC) is a disk-loaded structure composed of 200 cells, operating at 11.42 GHz. The proposed mode of operation is to accelerate bunches in trains of 10, with a bunch spacing of 42 cm. One problem is that one bunch in a train can excite transverse wakefields in the accelerator cavity which, in turn, can deflect following bunches and result in emittance growth. A method of curing this problem is to detune the transverse modes of the cavity. Beam dynamics simulations for the NLC have shown that by keeping the transverse wakefield at the positions of the nine trailing bunches at or below 1 MW/nC/m{sup 2} we can void emittance growth. Earlier, approximate calculations of the wakefields, which did not include the cell-to-cell coupling of the modes, have shown that by the proper Gaussian detuning the above level of cancellation can be achieved. A specific goal of this report is to see if this conclusion still holds when coupling is included in the calculation. Note that in this paper we focus on the modes belonging to the first dipole passband, which are the most important. A special feature of these modes in the detuned NLC cavity is that the cell-to-cell coupling changes sign somewhere in the middle of the structure.

  3. Detection of multi-scale secondary flow structures using anisotropic 2D Ricker wavelets in a bent tube model for curved arteries

    NASA Astrophysics Data System (ADS)

    Plesniak, Daniel H.; Bulusu, Kartik V.; Plesniak, Michael W.

    2012-11-01

    Interpretation of complex flow patterns observed in this study of a model curved artery required characterization of multiple, low-circulation secondary flow structures that were observed during the late systolic deceleration and diastolic phases under physiological inflow conditions. Phase-locked, planar vorticity PIV data were acquired at various cross-sectional locations of the 180-degree bent tube model. High circulation, deformed Dean- and Lyne-type vortices were observed during early stages of deceleration, while several smaller scale, highly deformed, low-circulation vortical patterns appeared in the core and near-wall regions during late systolic deceleration and diastolic phases. Due to the multiplicity of vortical scales and shapes, anisotropic 2D Ricker wavelets were used for coherent structure detection in a continuous wavelet transform algorithm (PIVlet 1.2). Our bio-inspired study is geared towards understanding whether optimizing the shape of the wavelet kernel will enable better resolution of several low-circulation, multi-scale secondary flow morphologies and whether new insights into the dynamics of arterial secondary flow structures can accordingly be gained. Supported by the National Science Foundation, Grant No. CBET-0828903 and GW Center for Biomimetics and Bioinspired Engineering (COBRE).

  4. Evaluating the structural identifiability of the parameters of the EBPR sub-model in ASM2d by the differential algebra method.

    PubMed

    Zhang, Tian; Zhang, Daijun; Li, Zhenliang; Cai, Qing

    2010-05-01

    The calibration of ASMs is a prerequisite for their application to simulation of a wastewater treatment plant. This work should be made based on the evaluation of structural identifiability of model parameters. An EBPR sub-model including denitrification phosphorus removal has been incorporated in ASM2d. Yet no report is presented on the structural identifiability of the parameters in the EBPR sub-model. In this paper, the differential algebra approach was used to address this issue. The results showed that the structural identifiability of parameters in the EBPR sub-model could be improved by increasing the measured variables. The reduction factor eta(NO)(3) was identifiable when combined data of aerobic process and anoxic process were assumed. For K(PP), X(PAO) and q(PHA) of the anaerobic process to be uniquely identifiable, one of them is needed to be determined by other ways. Likewise, if prior information on one of the parameters, K(PHA), X(PAO) and q(PP) of the aerobic process, is known, all the parameters are identifiable. The above results could be of interest to the parameter estimation of the EBPR sub-model. The algorithm proposed in the paper is also suitable for other sub-models of ASMs.

  5. 2D magnetotelluric imaging of the Anqing-Guichi ore district, Yangtze metallogenic belt, eastern China: An insight into the crustal structure and tectonic units

    NASA Astrophysics Data System (ADS)

    Chen, Xiangbin; Yan, Jiayong

    2016-08-01

    Two parallel NW-trending magnetotelluric (MT) profiles were placed perpendicularly to the main structures of the Anqing-Guichi ore district, one of the seven ore districts in the middle-lower Yangtze River metallogenic belt of eastern China. In October-December 2013, the MT data acquisition was carried out at 117 sites with 0.5-1 km site spacing. The MT data has a good quality in the frequency range between 320 and 0.01 Hz. The dimensionality analysis and 2D resistivity inversion results indicate that: (1) the deep of the ore district with three-dimensional structural characteristics, but two-dimensional structural characteristics for shallow; (2) there is a clear correlation between resistivity and the main geological units of the ore district, as well as correlation with mapped surface faults; (3) the Gandan deep fault (GDF) and Jiangnan deep fault (JNF) extend from the surface to 10 km deep, with dip of NW45°, and dip angles larger than 60°. A series of NE-trending acidic intrusive rocks were controlled by the GDF.

  6. Expansion and orthogonalization of measured modes for structure identification

    NASA Technical Reports Server (NTRS)

    Smith, Suzanne Weaver

    1989-01-01

    The purpose was to investigate a new simultaneous expansion/orthogonalization method in comparison with two previously published expansion methods and a widely used orthogonalization technique. Each expansion method uses data from an analytical model of the structure to complete the estimate of the mode shape vectors. Berman and Nagy used Guyan expansion in their work with improving analytical models. In this method, modes are expanded one at a time, producing a set not orthogonal with respect to the mass matrix. Baruch and Bar Itzhack's optimal orthogonalization procedure was used to subsequently adjust the expanded modes. A second expansion technique was presented by O'Callahan, Avitabile, and Reimer and separately by Kammer. Again, modes are expanded individually and orthogonalized after expansion with the same optimal technique as above. Finally, a simultaneous expansion/orthogonalization method was developed from the orthogonal Procrustes problem of computational mathematics. In this method modes are optimally expanded as a set and orthogonal with respect to the mass matrix as a result. Two demonstation problems were selected for the comparison of the methods described. The first problem is an 8 degree of freedom spring-mass problem first presented by Kabe. Several conditions were examined for expansion method including the presence of errors in the measured data and in the analysis models. As a second demonstration problem, data from tests of laboratory scale model truss structures was expanded for system identification. Tests with a complete structure produced a correlated analysis model and the stiffness and mass matrices. Tests of various damaged configurations produced measured data for 6 modes at 14 dof locations.

  7. Two-mode dynamics in different semiconductor laser structures

    NASA Astrophysics Data System (ADS)

    Scirè, Alessandro; Sorel, Marc; Colet, Pere; Tessone, Claudio Juan; Mirasso, Claudio R.; San Miguel, Maxi

    2006-04-01

    We review three two-mode models for different semiconductor laser structures: Vertical-Cavity Surface-Emitting Lasers (VCSELs), Twin-Stripe Semiconductor-Lasers (TSSL), and Semiconductor Ring Lasers (SRL). The VCSELs model and TSSL model display rich dynamic behavior when a saturable absorber is embedded in the cavity. VCSELs with saturable absorber showed polarization chaos, which found applications in encoded communications; TSSLs with saturable absorber show coherent locked states as well as chaotic behavior; and SRLs show a complex two-mode dynamics giving rise to bidirectional operation, alternate oscillations and spontaneous symmetry breaking toward quasi-unidirectional bistable solutions, with potential applications to all-optical switching.

  8. Ultrafast 2D-IR spectroelectrochemistry of flavin mononucleotide

    NASA Astrophysics Data System (ADS)

    El Khoury, Youssef; Van Wilderen, Luuk J. G. W.; Bredenbeck, Jens

    2015-06-01

    We demonstrate the coupling of ultrafast two-dimensional infrared (2D-IR) spectroscopy to electrochemistry in solution and apply it to flavin mononucleotide, an important cofactor of redox proteins. For this purpose, we designed a spectroelectrochemical cell optimized for 2D-IR measurements in reflection and measured the time-dependent 2D-IR spectra of the oxidized and reduced forms of flavin mononucleotide. The data show anharmonic coupling and vibrational energy transfer between different vibrational modes in the two redox species. Such information is inaccessible with redox-controlled steady-state FTIR spectroscopy. The wide range of applications offered by 2D-IR spectroscopy, such as sub-picosecond structure determination, IR band assignment via energy transfer, disentangling reaction mixtures through band connectivity in the 2D spectra, and the measurement of solvation dynamics and chemical exchange can now be explored under controlled redox potential. The development of this technique furthermore opens new horizons for studying the dynamics of redox proteins.

  9. Ultrafast 2D-IR spectroelectrochemistry of flavin mononucleotide.

    PubMed

    El Khoury, Youssef; Van Wilderen, Luuk J G W; Bredenbeck, Jens

    2015-06-01

    We demonstrate the coupling of ultrafast two-dimensional infrared (2D-IR) spectroscopy to electrochemistry in solution and apply it to flavin mononucleotide, an important cofactor of redox proteins. For this purpose, we designed a spectroelectrochemical cell optimized for 2D-IR measurements in reflection and measured the time-dependent 2D-IR spectra of the oxidized and reduced forms of flavin mononucleotide. The data show anharmonic coupling and vibrational energy transfer between different vibrational modes in the two redox species. Such information is inaccessible with redox-controlled steady-state FTIR spectroscopy. The wide range of applications offered by 2D-IR spectroscopy, such as sub-picosecond structure determination, IR band assignment via energy transfer, disentangling reaction mixtures through band connectivity in the 2D spectra, and the measurement of solvation dynamics and chemical exchange can now be explored under controlled redox potential. The development of this technique furthermore opens new horizons for studying the dynamics of redox proteins.

  10. Magnetic control of waveguide modes of Bragg structures

    NASA Astrophysics Data System (ADS)

    Sylgacheva, D. A.; Khokhlov, N. E.; Kalish, A. N.; Belotelov, V. I.

    2016-05-01

    We present the study of the waveguide modes of one-dimensional magnetic photonic crystals with in-plane-magnetized layers. There is a magneto-optical effect of nonreciprocity for the TM-modes propagating along the layers perpendicularly to the magnetization. Due to the non-reciprocity the phase velocity of the modes changes with magnetization reversal. Comparison of the effect in the non-magnetic photonic crystal with additional magnetic layer on top and a magnetophotonic crystal with altering magnetic layers shows that the effect is greater in the first case due to the higher asymmetry of the claddings of the magnetic layer. This effect is important for the light modulation with external magnetic field in waveguide structures and may be used for design of novel types of the magneto-optical devices, sensors of magnetic field or biosensors.

  11. Bifurcation structure of the special class of nonstationary regimes emerging in the 2D inertially coupled, unit-cell model: Analytical study

    NASA Astrophysics Data System (ADS)

    Vorotnikov, K.; Starosvetsky, Y.

    2016-09-01

    Present work is devoted to the analytical investigation of the bifurcation structure of special class of nonstationary low-energy regimes emerging in the locally resonant unit-cell model. System under consideration comprises an outer mass with internal rotator and subject to the 2D, nonlinear local potential. These regimes are characterized by the slow, purely rotational motion of the rotator synchronized with the periodic energy beats between the axial and the lateral vibrations of the outer element. Thus the angular speed of the rotator and the beating frequency of the outer element satisfy the 1:2 resonance condition. In the present study these regimes are referred to as regimes of synchronous nonlinear beats (RSNB). Using the regular muti-scale analysis in the limit of low energy excitation we derive the slow-flow model. To showcase the evolution of RSNBs we used the special Poincaré map technique applied on the slow-flow model. Results of the Poincaré sections unveiled some interesting local bifurcations undergone by these regimes. Further analysis of the slow-flow model enabled us to describe the RSNBs analytically as well as exposed their entire bifurcation structure. The bifurcation analysis has shown the coexistence of several branches of RSNBs corresponding to the regimes of weak and strong, two-dimensional, recurrent energy channeling. We substantiate the results of the analytical study with numerical simulations of the full model and find them to be in the very good agreement.

  12. Localization of acoustic modes in periodic porous silicon structures

    PubMed Central

    2014-01-01

    The propagation of longitudinal acoustic waves in multilayer structures based on porous silicon and the experimental measurement of acoustic transmission for the structures in the gigahertz range are reported and studied theoretically. The considered structures exhibit band gaps in the transmission spectrum and these are localized modes inside the band gap, coming from defect layers introduced in periodic systems. The frequency at which the acoustic resonances appear can be tuned by changing the porosity and/or thickness of the defect layer. PMID:25206317

  13. Efficacy of very fast simulated annealing global optimization method for interpretation of self-potential anomaly by different forward formulation over 2D inclined sheet type structure

    NASA Astrophysics Data System (ADS)

    Biswas, A.; Sharma, S. P.

    2012-12-01

    best result without any ambiguity and smaller uncertainty. Keywords: SP anomaly, inclined sheet, 2D structure, forward problems, VFSA Optimization,

  14. Basement and Basin Structures of the Northwest Paraná Basin, Brazil: Illuminated by Matched-Filter Analysis and 2D Modeling of Gravity and Magnetic Data

    NASA Astrophysics Data System (ADS)

    Curto, J. B.; Blakely, R. J.; Vidotti, R. M.; Fuck, R. A.

    2015-12-01

    The South American Platform includes two major geological components with common structural roots: the Transbrasiliano Lineament (LTB) and the Paraná Basin. Important relationships between the two components occur within the northwest Paraná Basin and concealed beneath sedimentary cover. We integrated all available airborne magnetic and gravity surveys and ground-based gravity data to produce consistent, digital magnetic and Bouguer anomaly maps. Data-processing and modeling techniques then were used in order to reveal principal crustal compartments and basin-basement structures at various depths. Three large magnetic discontinuities delineate crustal compartments in the area with N30°E, N60°E, and N70°E strike, from east to west, respectively. These magnetic lineaments bound regions with distinct gravity anomaly character. Robust matched-filter analysis applied to magnetic and gravity data yielded important depth estimates: (i) 2.5 km to the top of the Paraná Basin Neoproterozoic basement; (ii) 4-6 km to the top of a second group of basement units; (iii) 20 km, possibly associated with the upper-lower crust interface; and (iv) 33-39 and 43 km related to crustal thicknesses west and southeast of a major N30°E trending lineament, respectively. The 2D joint modeling of gravity and magnetic data sheds light on the asymmetric geometry of the basement beneath the Paraná basin, with at least three half-grabens formed by LTB reactivated structures. The central region of the study area is characterized by thinner crust and higher crustal weakness, where important structures have developed in the Mesozoic, including NW trending reactivations, linked to crustal uplift and evolution of small NE-aligned Cretaceous basins. Important depocenters occur to the north and east of the study area, with N70ºE and N30°E - NS strike, respectively.

  15. Predicting modes of toxic action from chemical structure: an overview.

    PubMed

    Bradbury, S P

    1994-01-01

    In the field of environmental toxicology, and especially aquatic toxicology, quantitative structure activity relationships (QSARs) have developed as scientifically-credible tools for predicting the toxicity of chemicals when little or no empirical data are available. A basic and fundamental understanding of toxicological principles has been considered crucial to the continued acceptance and application of these techniques as biologically relevant. As a consequence, there has been an evolution of QSAR development and application from that of a chemical-class perspective to one that is more consistent with assumptions regarding modes of toxic action. The assessment of a compound's likely mode of toxic action is critical for a correct QSAR selection; incorrect mode of action-based QSAR selections can result in 10- to 1000-fold errors in toxicity predictions. The establishment of toxicologically-credible techniques to assess mode of toxic action from chemical structure requires toxicodynamic knowledge bases that are clearly defined with regard to exposure regimes and biological models/endpoints and based on compounds that adequately span the diversity of chemicals anticipated for future applications. With such knowledge bases classification systems, including rule-based experts systems, have been established for use in predictive aquatic toxicology applications. PMID:8790641

  16. Multi-layered mode structure of locked-tearing-modes after unlocking

    NASA Astrophysics Data System (ADS)

    Okabayashi, Michio; Logan, N.; Tobias, B.; Wang, Z.; Budny, B.; Nazikian, R.; Strait, E.; La Haye, R.; Paz-Soldan, C. J.; Ferraro, N.; Shiraki, D.; Hanson, J.; Zanca, P.; Paccagnella, R.

    2015-11-01

    Prevention of m/n=2/1 tearing modes (TM) by electro-magnetic torque injection has been successful in DIII-D and RFX-mod where plasma conditions and plasma shape are completely different. Understanding the internal structure in the post-unlocked phase is a pre-requisite to its application to reactor relevant plasmas such as in ITER. Ti and toroidal rotation perturbations show there exist several radially different TM layers. However, the phase shift between the applied field and the plasma response is rather small from plasma edge to the q ~3 domain, indicating that a kink-like response prevails. The biggest threat for sustaining an unlocked 2/1 mode is sudden distortion of the rotational profile due to the internal mode reconnection. Possible TM layer structure will be discussed with numerical MHD codes and TRANSP. This work is supported in part by the US Department of Energy under DE-AC02-09CH11466, DE-FG02-99ER54531, DE-SC0003913, and DE-FC02-04ER54698.

  17. The structure and stratigraphy of the sedimentary succession in the Swedish sector of the Baltic Basin: New insights from vintage 2D marine seismic data

    NASA Astrophysics Data System (ADS)

    Sopher, Daniel; Erlström, Mikael; Bell, Nicholas; Juhlin, Christopher

    2016-04-01

    We present five interpreted regional seismic profiles, describing the full sedimentary sequence across the Swedish sector of the Baltic Sea. The data for the study are part of an extensive and largely unpublished 2D seismic dataset acquired between 1970 and 1990 by the Swedish Oil Prospecting Company (OPAB). The Baltic Basin is an intracratonic basin located in northern Europe. Most of the Swedish sector of the basin constitutes the NW flank of a broad synclinal depression, the Baltic Basin. In the SW of the Swedish sector lies the Hanö Bay Basin, formed by subsidence associated with inversion of the Tornquist Zone during the Late Cretaceous. The geological history presented here is broadly consistent with previously published works. We observe an area between the Hanö Bay and the Baltic Basin where the Palaeozoic strata has been affected by transpression and subsequent inversion, associated with the Tornquist Zone during the late Carboniferous-Early Permian and Late Cretaceous, respectively. We propose that the Christiansø High was a structural low during the Late Jurassic, which was later inverted in the Late Cretaceous. We suggest that a fan shaped feature in the seismic data, adjacent to the Christiansø Fault within the Hanö Bay Basin, represents rapidly deposited, coarse-grained sediments eroded from the inverted Christiansø High during the Late Cretaceous. We identify a number of faults within the deeper part of the Baltic Basin, which we also interpret to be transpressional in nature, formed during the Caledonian Orogeny in the Late Silurian-Early Devonian. East of Gotland a number of sedimentary structures consisting of Silurian carbonate reefs and Ordovician carbonate mounds, as well as a large Quaternary glacial feature are observed. Finally, we use the seismic interpretation to infer the structural and stratigraphic history of the Baltic and Hanö Bay basins within the Swedish sector.

  18. Asymmetric large-mode-area photonic crystal fiber structure with effective single-mode operation: design and analysis.

    PubMed

    Saini, Than Singh; Kumar, Ajeet; Sinha, Ravindra Kumar

    2016-03-20

    The asymmetrical structure of photonic crystal fiber has been reported for a large mode area with the single-mode operation. The design works on the principle of bend-induced mode filtering. The proposed structure can be designed (i) by introducing down-doped material rods in place of nine air holes of the inner ring near the core of the structure and (ii) by increasing the diameter of the rest of the three air holes of the same ring in the direction of bending. These three air holes together with nine down-doped material rods control the mode field inside the core region and hence the bending losses of the modes. The single-mode operation is ensured by introducing high bend loss for the first higher order mode and very low bend loss for the fundamental mode. The finite-element-method-based anisotropic perfectly matched layer boundary condition has been applied for accurate analysis of bend loss of the structure. Numerical results show that effective single-mode operation can be ensured with a mode area as large as 1530  μm2 at bend state with a bend radius of 30 cm. The proposed photonic crystal optical fiber with such a large mode area can have potential applications in compact high-power delivery devices such as high-power fiber lasers and amplifiers. PMID:27140567

  19. Failure modes and materials design for biomechanical layer structures

    NASA Astrophysics Data System (ADS)

    Deng, Yan

    Ceramic materials are finding increasing usage in the area of biomechanical replacements---dental crowns, hip and bone implants, etc.---where strength, wear resistance, biocompatibility, chemical durability and even aesthetics are critical issues. Aesthetic ceramic crowns have been widely used in dentistry to replace damaged or missing teeth. However, the failure rates of ceramic crowns, especially all-ceramic crowns, can be 1%˜6% per year, which is not satisfactory to patients. The materials limitations and underlying fracture mechanisms of these prostheses are not well understood. In this thesis, fundamental fracture and damage mechanisms in model dental bilayer and trilayer structures are studied. Principle failure modes are identified from in situ experimentation and confirmed by fracture mechanics analysis. In bilayer structures of ceramic/polycarbonate (representative of ceramic crown/dentin structure), three major damage sources are identified: (i) top-surface cone cracks or (ii) quasiplasticity, dominating in thick ceramic bilayers; (iii) bottom-surface radial cracks, dominating in thin ceramic bilayers. Critical load P for each damage mode are measured in six dental ceramics: Y-TZP zirconia, glass-infiltrated zirconia and alumina (InCeram), glass-ceramic (Empress II), Porcelain (Mark II and Empress) bonded to polymer substrates, as a function of ceramic thickness d in the range of 100 mum to 10 mm. P is found independent of d for mode (i) and (ii), but has a d 2 relations for mode (iii)---bottom surface radial cracking. In trilayer structures of glass/core-ceramic/polycarbonate (representing veneer porcelain/core/dentin structures), three inner fracture origins are identified: radial cracks from the bottom surface in the (i) first and (ii) second layers; and (iii) quasiplasticity in core-ceramic layer. The role of relative veneer/core thickness, d1/d 2 and materials properties is investigated for three core materials with different modulus (114--270GPa

  20. Oviduct structure and function and reproductive modes in amphibians.

    PubMed

    Wake, M H; Dickie, R

    The structure and function of the oviducts of members of the three Orders of the Class Amphibia (Anura, frogs and toads; Urodela, salamanders and newts; Gymnophiona, caecilians) are well described for only a few species. Further, the majority of such descriptions relate only to temperate species that breed in water, lay their eggs there, and have free-living larvae, the presumed ancestral condition of oviparity. Many species of amphibians have derived reproductive modes. Such modes include breeding terrestrially and arboreally, making foam nests, parental transport of eggs and/or tadpoles, direct development (copulating on land, laying the eggs in terrestrial sites, fully metamorphosed juveniles hatching, obviating the free-living larval stage). Other derived modes are ovoviviparity (developing embryos retained in the oviducts, born at a diversity stages of development, no maternal nutrition in addition to yolk) and viviparity (oviductal retention of developing young, maternal nutrition after yolk is resorbed, young born as fully metamorphosed juveniles). The amphibian oviduct is regionally differentiated to secrete varying numbers of layers of material around each egg, which function in fertilization, etc.; it is responsive to endocrine output and environmental mediation during the reproductive cycle; and it maintains developing embryos in some members of all three orders, some with oviductal epithelial secretion of nutrients. However, little is known of the structure-function relationships of the oviduct in species with derived reproductive modes. A comparison of oviduct morphology, function, endocrinology, ecology and phylogeny in amphibians with diverse reproductive modes suggests a number of highly productive avenues of investigation. PMID:9803536

  1. Syntheses, crystal structures, and characterization of three 1D, 2D and 3D complexes based on mixed multidentate N- and O-donor ligands

    NASA Astrophysics Data System (ADS)

    Yang, Huai-Xia; Liang, Zhen; Hao, Bao-Lian; Meng, Xiang-Ru

    2014-10-01

    Three new 1D to 3D complexes, namely, {[Ni(btec)(Himb)2(H2O)2]·6H2O}n (1), {[Cd(btec)0.5(imb)(H2O)]·1.5H2O}n (2), and {[Zn(btec)0.5(imb)]·H2O}n (3) (H4btec=1,2,4,5-benzenetetracarboxylic acid, imb=2-(1H-imidazol-1-methyl)-1H-benzimidazole) have been synthesized by adjusting the central metal ions. Single-crystal X-ray diffraction analyses reveal that complex 1 possesses a 1D chain structure which is further extended into the 3D supramolecular architecture via hydrogen bonds. Complex 2 features a 2D network with Schla¨fli symbol (53·62·7)(52·64). Complex 3 presents a 3D framework with a point symbol of (4·64·8)(42·62·82). Moreover, their IR spectra, PXRD patterns, thermogravimetric curves, and luminescent emissions were studied at room temperature.

  2. Graph Structure-Based Simultaneous Localization and Mapping Using a Hybrid Method of 2D Laser Scan and Monocular Camera Image in Environments with Laser Scan Ambiguity

    PubMed Central

    Oh, Taekjun; Lee, Donghwa; Kim, Hyungjin; Myung, Hyun

    2015-01-01

    Localization is an essential issue for robot navigation, allowing the robot to perform tasks autonomously. However, in environments with laser scan ambiguity, such as long corridors, the conventional SLAM (simultaneous localization and mapping) algorithms exploiting a laser scanner may not estimate the robot pose robustly. To resolve this problem, we propose a novel localization approach based on a hybrid method incorporating a 2D laser scanner and a monocular camera in the framework of a graph structure-based SLAM. 3D coordinates of image feature points are acquired through the hybrid method, with the assumption that the wall is normal to the ground and vertically flat. However, this assumption can be relieved, because the subsequent feature matching process rejects the outliers on an inclined or non-flat wall. Through graph optimization with constraints generated by the hybrid method, the final robot pose is estimated. To verify the effectiveness of the proposed method, real experiments were conducted in an indoor environment with a long corridor. The experimental results were compared with those of the conventional GMappingapproach. The results demonstrate that it is possible to localize the robot in environments with laser scan ambiguity in real time, and the performance of the proposed method is superior to that of the conventional approach. PMID:26151203

  3. Graph Structure-Based Simultaneous Localization and Mapping Using a Hybrid Method of 2D Laser Scan and Monocular Camera Image in Environments with Laser Scan Ambiguity.

    PubMed

    Oh, Taekjun; Lee, Donghwa; Kim, Hyungjin; Myung, Hyun

    2015-01-01

    Localization is an essential issue for robot navigation, allowing the robot to perform tasks autonomously. However, in environments with laser scan ambiguity, such as long corridors, the conventional SLAM (simultaneous localization and mapping) algorithms exploiting a laser scanner may not estimate the robot pose robustly. To resolve this problem, we propose a novel localization approach based on a hybrid method incorporating a 2D laser scanner and a monocular camera in the framework of a graph structure-based SLAM. 3D coordinates of image feature points are acquired through the hybrid method, with the assumption that the wall is normal to the ground and vertically flat. However, this assumption can be relieved, because the subsequent feature matching process rejects the outliers on an inclined or non-flat wall. Through graph optimization with constraints generated by the hybrid method, the final robot pose is estimated. To verify the effectiveness of the proposed method, real experiments were conducted in an indoor environment with a long corridor. The experimental results were compared with those of the conventional GMappingapproach. The results demonstrate that it is possible to localize the robot in environments with laser scan ambiguity in real time, and the performance of the proposed method is superior to that of the conventional approach. PMID:26151203

  4. Graph Structure-Based Simultaneous Localization and Mapping Using a Hybrid Method of 2D Laser Scan and Monocular Camera Image in Environments with Laser Scan Ambiguity.

    PubMed

    Oh, Taekjun; Lee, Donghwa; Kim, Hyungjin; Myung, Hyun

    2015-07-03

    Localization is an essential issue for robot navigation, allowing the robot to perform tasks autonomously. However, in environments with laser scan ambiguity, such as long corridors, the conventional SLAM (simultaneous localization and mapping) algorithms exploiting a laser scanner may not estimate the robot pose robustly. To resolve this problem, we propose a novel localization approach based on a hybrid method incorporating a 2D laser scanner and a monocular camera in the framework of a graph structure-based SLAM. 3D coordinates of image feature points are acquired through the hybrid method, with the assumption that the wall is normal to the ground and vertically flat. However, this assumption can be relieved, because the subsequent feature matching process rejects the outliers on an inclined or non-flat wall. Through graph optimization with constraints generated by the hybrid method, the final robot pose is estimated. To verify the effectiveness of the proposed method, real experiments were conducted in an indoor environment with a long corridor. The experimental results were compared with those of the conventional GMappingapproach. The results demonstrate that it is possible to localize the robot in environments with laser scan ambiguity in real time, and the performance of the proposed method is superior to that of the conventional approach.

  5. 2D Modelling of the Gorkha earthquake through the joint exploitation of Sentinel 1-A DInSAR measurements and geological, structural and seismological information

    NASA Astrophysics Data System (ADS)

    De Novellis, Vincenzo; Castaldo, Raffaele; Solaro, Giuseppe; De Luca, Claudio; Pepe, Susi; Bonano, Manuela; Casu, Francesco; Zinno, Ivana; Manunta, Michele; Lanari, Riccardo; Tizzani, Pietro

    2016-04-01

    A Mw 7.8 earthquake struck Nepal on 25 April 2015 at 06:11:26 UTC, killing more than 9,000 people, injuring more than 23,000 and producing extensive damages. The main seismic event, known as the Gorkha earthquake, had its epicenter localized at ~82 km NW of the Kathmandu city and the hypocenter at a depth of approximately 15 km. After the main shock event, about 100 aftershocks occurred during the following months, propagating toward the south-east direction; in particular, the most energetic shocks were the Mw 6.7 and Mw 7.3 occurred on 26 April and 12 May, respectively. In this study, we model the causative fault of the earthquake by jointly exploiting surface deformation retrieved by the DInSAR measurements collected through the Sentinel 1-A (S1A) space-borne sensor and the available geological, structural and seismological information. We first exploit the analytical solution performing a back-analysis of the ground deformation detected by the first co-seismic S1A interferogram, computed by exploiting the 17/04/2015 and 29/04/2015 SAR acquisitions and encompassing the main earthquake and some aftershocks, to search for the location and geometry of the fault plane. Starting from these findings and by benefiting from the available geological, structural and seismological data, we carry out a Finite Element (FE)-based 2D modelling of the causative fault, in order to evaluate the impact of the geological structures activated during the seismic event on the distribution of the ground deformation field. The obtained results show that the causative fault has a rather complex compressive structure, dipping northward, formed by segments with different dip angles: 6° the deep segment and 60° the shallower one. Therefore, although the hypocenters of the main shock and most of the more energetic aftershocks are located along the deeper plane, corresponding to a segment of the Main Himalayan Thrust (MHT), the FE solution also indicates the contribution of the shallower

  6. Component modes damping assignment methodology for articulated, multiflexible body structures

    NASA Technical Reports Server (NTRS)

    Lee, Allan Y.

    1993-01-01

    To simulate the dynamical motion of articulated, multiflexible body structures, one can use multibody simulation packages such as DISCOS. To this end, one must supply appropriate reduced-order models for all of the flexible components involved. The component modes projection and assembly model reduction (COMPARE) methodology is one way to construct these reduced-order component models, which when reassembled capture important system input-to-output mapping of the full-order model at multiple system configurations of interest. In conjunction, we must also supply component damping matrices which when reassembled generate a system damping matrix that has certain desirable properties. The problem of determining the damping factors of components' modes to achieve a given system damping matrix is addressed here. To this end, we must establish from first principles a matrix-algebraic relation between the system's modal damping matrix and the components' modal damping matrices. An unconstrained/constrained optimization problem can then be formulated to determine the component modes' damping factors that best satisfy that matrix-algebraic relation. The effectiveness of the developed methodology, called ModeDamp, has been successfully demonstrated on a high-order, finite element model of the Galileo spacecraft.

  7. Controller-structure interaction compensation using adaptive residual mode filters

    NASA Technical Reports Server (NTRS)

    Davidson, Roger A.; Balas, Mark J.

    1990-01-01

    It is not feasible to construct controllers for large space structures or large scale systems (LSS's) which are of the same order as the structures. The complexity of the dynamics of these systems is such that full knowledge of its behavior cannot by processed by today's controller design methods. The controller for system performance of such a system is therefore based on a much smaller reduced-order model (ROM). Unfortunately, the interaction between the LSS and the ROM-based controller can produce instabilities in the closed-loop system due to the unmodeled dynamics of the LSS. Residual mode filters (RMF's) allow the systematic removal of these instabilities in a matter which does not require a redesign of the controller. In addition RMF's have a strong theoretical basis. As simple first- or second-order filters, the RMF CSI compensation technique is at once modular, simple and highly effective. RMF compensation requires knowledge of the dynamics of the system modes which resulted in the previous closed-loop instabilities (the residual modes), but this information is sometimes known imperfectly. An adaptive, self-tuning RMF design, which compensates for uncertainty in the frequency of the residual mode, has been simulated using continuous-time and discrete-time models of a flexible robot manipulator. Work has also been completed on the discrete-time experimental implementation on the Martin Marietta flexible robot manipulator experiment. This paper will present the results of that work on adaptive, self-tuning RMF's, and will clearly show the advantage of this adaptive compensation technique for controller-structure interaction (CSI) instabilities in actively-controlled LSS's.

  8. The model of local mode analysis for structural acoustics of box structures

    NASA Astrophysics Data System (ADS)

    Ngai, King-Wah

    Structure-borne noise is a new noise pollution problem emerging from railway concrete box structures in Hong Kong. Its low frequency noise with intermittent effect can cause considerable nuisance to neighborhoods. The tonal noise peaks in this low frequency range should be one of the important factors in structure-borne noise analysis. In the acoustic field, the deterministic analysis of all the resonant modes of vibration is generally considered as not practical. Many acoustic experts use the statistical energy analysis as the main tool for the noise investigation whereas the application of the experimental modal analysis in the structural acoustic problem is comparatively rare. In the past, most studies mainly focused on the structure-borne noise measurement and analysis. The detail study of the cause of structure-borne noise is lack, especially for the rectangular concrete box structure. In this dissertation, an experimental and analytical approach is adopted to study a typical concrete box model. This thesis aims at confirming the importance of modal analysis in the structure-borne noise study and then at identifying the local vibration modes along the cross-section of box structure. These local modes are responsible for the structure-borne noise radiation. The findings of this study suggest that the web of viaduct cross-section is not as rigid as assumed in the conventional viaduct design and the web face is likely to be more flexible in the vertical displacement of the concrete viaduct. Two types of local vibration modes along the cross-section are identified: the centre mode and the web mode. At the top panel of the viaduct, the centre mode has movement in the middle but not at the edges. The web mode has movement at the edges with the middle fixed. The combined centre and web mode has been found to be important in the structural acoustics of the concrete box structure. In the actual concrete viaduct, the coincidence frequency is especially low (often around

  9. Interaction of Lamb mode (A(o)) with structural discontinuity and generation of "Turning modes" in a T-joint.

    PubMed

    Ramadas, C; Balasubramaniam, Krishnan; Joshi, M; Krishnamurthy, C V

    2011-07-01

    In the present work, the interaction of the fundamental anti-symmetric guided Lamb mode (A(o)) with a structural discontinuity in a composite structure was studied through Finite Element numerical simulations and experiments. The structural component selected for this study was a T-joint section made from glass/epoxy material. This co-cured composite structure is made-up of an upper shell (skin) and a spar as the sub-components. It was observed that when A(o) mode interacts with the junction (structural discontinuity) of these sub-components, a mode-converted S(o) mode is generated. Experiments were conducted using air-coupled ultrasound to validate the numerical simulations. The back-propagating "Turning modes", which propagate from the thin region to the spar web and vice versa, were also numerically simulated and experimentally verified.

  10. Interferometric Motion Detection in Atomic Layer 2D Nanostructures: Visualizing Signal Transduction Efficiency and Optimization Pathways.

    PubMed

    Wang, Zenghui; Feng, Philip X-L

    2016-01-01

    Atomic layer crystals are emerging building blocks for enabling new two-dimensional (2D) nanomechanical systems, whose motions can be coupled to other attractive physical properties in such 2D systems. Optical interferometry has been very effective in reading out the infinitesimal motions of these 2D structures and spatially resolving different modes. To quantitatively understand the detection efficiency and its dependence on the device parameters and interferometric conditions, here we present a systematic study of the intrinsic motion responsivity in 2D nanomechanical systems using a Fresnel-law-based model. We find that in monolayer to 14-layer structures, MoS2 offers the highest responsivity among graphene, h-BN, and MoS2 devices and for the three commonly used visible laser wavelengths (633, 532, and 405 nm). We also find that the vacuum gap resulting from the widely used 300 nm-oxide substrate in making 2D devices, fortunately, leads to close-to-optimal responsivity for a wide range of 2D flakes. Our results elucidate and graphically visualize the dependence of motion transduction responsivity upon 2D material type and number of layers, vacuum gap, oxide thickness, and detecting wavelength, thus providing design guidelines for constructing 2D nanomechanical systems with optimal optical motion readout. PMID:27464908

  11. Interferometric Motion Detection in Atomic Layer 2D Nanostructures: Visualizing Signal Transduction Efficiency and Optimization Pathways.

    PubMed

    Wang, Zenghui; Feng, Philip X-L

    2016-07-28

    Atomic layer crystals are emerging building blocks for enabling new two-dimensional (2D) nanomechanical systems, whose motions can be coupled to other attractive physical properties in such 2D systems. Optical interferometry has been very effective in reading out the infinitesimal motions of these 2D structures and spatially resolving different modes. To quantitatively understand the detection efficiency and its dependence on the device parameters and interferometric conditions, here we present a systematic study of the intrinsic motion responsivity in 2D nanomechanical systems using a Fresnel-law-based model. We find that in monolayer to 14-layer structures, MoS2 offers the highest responsivity among graphene, h-BN, and MoS2 devices and for the three commonly used visible laser wavelengths (633, 532, and 405 nm). We also find that the vacuum gap resulting from the widely used 300 nm-oxide substrate in making 2D devices, fortunately, leads to close-to-optimal responsivity for a wide range of 2D flakes. Our results elucidate and graphically visualize the dependence of motion transduction responsivity upon 2D material type and number of layers, vacuum gap, oxide thickness, and detecting wavelength, thus providing design guidelines for constructing 2D nanomechanical systems with optimal optical motion readout.

  12. Interferometric Motion Detection in Atomic Layer 2D Nanostructures: Visualizing Signal Transduction Efficiency and Optimization Pathways

    NASA Astrophysics Data System (ADS)

    Wang, Zenghui; Feng, Philip X.-L.

    2016-07-01

    Atomic layer crystals are emerging building blocks for enabling new two-dimensional (2D) nanomechanical systems, whose motions can be coupled to other attractive physical properties in such 2D systems. Optical interferometry has been very effective in reading out the infinitesimal motions of these 2D structures and spatially resolving different modes. To quantitatively understand the detection efficiency and its dependence on the device parameters and interferometric conditions, here we present a systematic study of the intrinsic motion responsivity in 2D nanomechanical systems using a Fresnel-law-based model. We find that in monolayer to 14-layer structures, MoS2 offers the highest responsivity among graphene, h-BN, and MoS2 devices and for the three commonly used visible laser wavelengths (633, 532, and 405 nm). We also find that the vacuum gap resulting from the widely used 300 nm-oxide substrate in making 2D devices, fortunately, leads to close-to-optimal responsivity for a wide range of 2D flakes. Our results elucidate and graphically visualize the dependence of motion transduction responsivity upon 2D material type and number of layers, vacuum gap, oxide thickness, and detecting wavelength, thus providing design guidelines for constructing 2D nanomechanical systems with optimal optical motion readout.

  13. Interferometric Motion Detection in Atomic Layer 2D Nanostructures: Visualizing Signal Transduction Efficiency and Optimization Pathways

    PubMed Central

    Wang, Zenghui; Feng, Philip X.-L.

    2016-01-01

    Atomic layer crystals are emerging building blocks for enabling new two-dimensional (2D) nanomechanical systems, whose motions can be coupled to other attractive physical properties in such 2D systems. Optical interferometry has been very effective in reading out the infinitesimal motions of these 2D structures and spatially resolving different modes. To quantitatively understand the detection efficiency and its dependence on the device parameters and interferometric conditions, here we present a systematic study of the intrinsic motion responsivity in 2D nanomechanical systems using a Fresnel-law-based model. We find that in monolayer to 14-layer structures, MoS2 offers the highest responsivity among graphene, h-BN, and MoS2 devices and for the three commonly used visible laser wavelengths (633, 532, and 405 nm). We also find that the vacuum gap resulting from the widely used 300 nm-oxide substrate in making 2D devices, fortunately, leads to close-to-optimal responsivity for a wide range of 2D flakes. Our results elucidate and graphically visualize the dependence of motion transduction responsivity upon 2D material type and number of layers, vacuum gap, oxide thickness, and detecting wavelength, thus providing design guidelines for constructing 2D nanomechanical systems with optimal optical motion readout. PMID:27464908

  14. RNA tertiary structure prediction with ModeRNA.

    PubMed

    Rother, Magdalena; Rother, Kristian; Puton, Tomasz; Bujnicki, Janusz M

    2011-11-01

    Noncoding RNAs perform important roles in the cell. As their function is tightly connected with structure, and as experimental methods are time-consuming and expensive, the field of RNA structure prediction is developing rapidly. Here, we present a detailed study on using the ModeRNA software. The tool uses the comparative modeling approach and can be applied when a structural template is available and an alignment of reasonable quality can be performed. We guide the reader through the entire process of modeling Escherichia coli tRNA(Thr) in a conformation corresponding to the complex with an aminoacyl-tRNA synthetase (aaRS). We describe the choice of a template structure, preparation of input files, and explore three possible modeling strategies. In the end, we evaluate the resulting models using six alternative benchmarks. The ModeRNA software can be freely downloaded from http://iimcb.genesilico.pl/moderna/ under the conditions of the General Public License. It runs under LINUX, Windows and Mac OS. It is also available as a server at http://iimcb.genesilico.pl/modernaserver/. The models and the script to reproduce the study from this article are available at http://www.genesilico.pl/moderna/examples/.

  15. HOTCFGM-2D: A Coupled Higher-Order Theory for Cylindrical Structural Components with Bi-Directionally Components with Bi-Directionally Graded Microstructures

    NASA Technical Reports Server (NTRS)

    Pindera, Marek-Jerzy; Aboudi, Jacob

    2000-01-01

    The objective of this two-year project was to develop and deliver to the NASA-Glenn Research Center a two-dimensional higher-order theory, and related computer codes, for the analysis and design of cylindrical functionally graded materials/structural components for use in advanced aircraft engines (e.g., combustor linings, rotor disks, heat shields, brisk blades). To satisfy this objective, two-dimensional version of the higher-order theory, HOTCFGM-2D, and four computer codes based on this theory, for the analysis and design of structural components functionally graded in the radial and circumferential directions were developed in the cylindrical coordinate system r-Theta-z. This version of the higher-order theory is a significant generalization of the one-dimensional theory, HOTCFGM-1D, developed during the FY97 for the analysis and design of cylindrical structural components with radially graded microstructures. The generalized theory is applicable to thin multi-phased composite shells/cylinders subjected to steady-state thermomechanical, transient thermal and inertial loading applied uniformly along the axial direction such that the overall deformation is characterized by a constant average axial strain. The reinforcement phases are uniformly distributed in the axial direction, and arbitrarily distributed in the radial and circumferential direction, thereby allowing functional grading of the internal reinforcement in the r-Theta plane. The four computer codes fgmc3dq.cylindrical.f, fgmp3dq.cylindrical.f, fgmgvips3dq.cylindrical.f, and fgmc3dq.cylindrical.transient.f are research-oriented codes for investigating the effect of functionally graded architectures, as well as the properties of the multi-phase reinforcement, in thin shells subjected to thermomechanical and inertial loading, on the internal temperature, stress and (inelastic) strain fields. The reinforcement distribution in the radial and circumferential directions is specified by the user. The thermal

  16. Fine-scale thermohaline ocean structure retrieved with 2-D prestack full-waveform inversion of multichannel seismic data: Application to the Gulf of Cadiz (SW Iberia)

    NASA Astrophysics Data System (ADS)

    Dagnino, D.; Sallarès, V.; Biescas, B.; Ranero, C. R.

    2016-08-01

    This work demonstrates the feasibility of 2-D time-domain, adjoint-state acoustic full-waveform inversion (FWI) to retrieve high-resolution models of ocean physical parameters such as sound speed, temperature and salinity. The proposed method is first described and then applied to prestack multichannel seismic (MCS) data acquired in the Gulf of Cadiz (SW Iberia) in 2007 in the framework of the Geophysical Oceanography project. The inversion strategy flow includes specifically designed data preconditioning for acoustic noise reduction, followed by the inversion of sound speed in the shotgather domain. We show that the final sound speed model has a horizontal resolution of ˜ 70 m, which is two orders of magnitude better than that of the initial model constructed with coincident eXpendable Bathy Thermograph (XBT) data, and close to the theoretical resolution of O(λ). Temperature (T) and salinity (S) are retrieved with the same lateral resolution as sound speed by combining the inverted sound speed model with the thermodynamic equation of seawater and a local, depth-dependent T-S relation derived from regional conductivity-temperature-depth (CTD) measurements of the National Oceanic and Atmospheric Administration (NOAA) database. The comparison of the inverted T and S models with XBT and CTD casts deployed simultaneously to the MCS acquisition shows that the thermohaline contrasts are resolved with an accuracy of 0.18oC for temperature and 0.08 PSU for salinity. The combination of oceanographic and MCS data into a common, pseudo-automatic inversion scheme allows to quantitatively resolve submeso-scale features that ought to be incorporated into larger-scale ocean models of oceans structure and circulation.

  17. Synthesis and characterization of a new metal organic framework structure with a 2D porous system: (H 2NEt 2) 2[Zn 3(BDC) 4]ṡ3DEF

    NASA Astrophysics Data System (ADS)

    Biemmi, Enrica; Bein, Thomas; Stock, Norbert

    2006-03-01

    A new open-framework zinc terephthalate (H 2NEt 2) 2[Zn 3(BDC) 4]ṡ3DEF (BDC = 1,4-benzendicarboxylate, DEF=N,N-diethylformamide) was obtained under slightly acidic condition by reacting 1,4-benzendicarboxylic acid (H 2BDC) with ZnO in a DEF solution. The structure was obtained by single crystal X-ray diffraction and consists of trimetallic zinc building units, that are interconnected by eight BDC units each (crystal data: monoclinic, C2/c, a=3337.24(5), b=983.17(2), c=1819.67(2) pm, β=92.455(1, V=5965.0(2)×10 pm, Z=4, R=0.0395, wR=0.0843 for 4533 reflections I>2σ(I)). Six BDC ions together with the trimetallic zinc units form a two-dimensional (3,6)-net while the other two BDC unit pillar these layers. Thus a three-dimensional anionic framework with a 2D pore system is formed. The pore space is occupied by solvent molecules (DEF) and diethylammonium ions, produced by in situ hydrolysis of DEF. These are interconnected as well as connected to the framework by hydrogen-bonds. The TG investigation in combination with powder X-ray diffraction and vibrational-spectroscopy show a two-step loss of the pore filling molecules as well as one H 2BDC molecule leading to crystalline phases which are stable up to 250 and 400 °C, respectively. In addition, 13C MAS-NMR data of the title compound is presented.

  18. Dirac-bracket structure in multidimensional mode conversion

    NASA Astrophysics Data System (ADS)

    Brizard, A. J.; Tracy, E. R.; Kaufman, A. N.; Johnston, D.; Zobin, N.

    2012-05-01

    The intersection of two (2 n - 1)-dimensional dispersion manifolds Da and Db in the 2 n-dimensional ray phase space P yields a (2 n - 2)-dimensional conversion manifold M≡Da∩Db that naturally possesses a Dirac-bracket structure that is inherited from the canonical Poisson bracket on ray phase space. The canonical symplectic two-form Ω ≡ Ω∥ + Ω⊥, defined on the 2 n-dimensional tangent plane TP≡TM⊕(TM)⊥, can thus be decomposed into the Dirac two-form Ω∥ on the (2 n - 2)-dimensional tangent plane TM at a conversion point z0∈M, and the symplectic two-form Ω⊥ on its orthogonal 2-dimensional complement (TM)⊥. These two symplectic two-forms are introduced in our analysis of multidimensional mode conversion, where their respective geometrical roles are defined. We note that since the Dirac-bracket structure Ω∥ vanishes identically when n = 1, it represents a new structure in multidimensional ( n > 1) mode conversion theory.

  19. Glitter in a 2D monolayer.

    PubMed

    Yang, Li-Ming; Dornfeld, Matthew; Frauenheim, Thomas; Ganz, Eric

    2015-10-21

    We predict a highly stable and robust atomically thin gold monolayer with a hexagonal close packed lattice stabilized by metallic bonding with contributions from strong relativistic effects and aurophilic interactions. We have shown that the framework of the Au monolayer can survive 10 ps MD annealing simulations up to 1400 K. The framework is also able to survive large motions out of the plane. Due to the smaller number of bonds per atom in the 2D layer compared to the 3D bulk we observe significantly enhanced energy per bond (0.94 vs. 0.52 eV per bond). This is similar to the increase in bond strength going from 3D diamond to 2D graphene. It is a non-magnetic metal, and was found to be the global minima in the 2D space. Phonon dispersion calculations demonstrate high kinetic stability with no negative modes. This 2D gold monolayer corresponds to the top monolayer of the bulk Au(111) face-centered cubic lattice. The close-packed lattice maximizes the aurophilic interactions. We find that the electrons are completely delocalized in the plane and behave as 2D nearly free electron gas. We hope that the present work can inspire the experimental fabrication of novel free standing 2D metal systems.

  20. Synthesis, X-ray crystal structure, optical properties and DFT studies of a new 2D layered iodide bridged Pb(II) coordination polymer with 2,3-bis(2-pyridyl)pyrazine

    SciTech Connect

    Saghatforoush, Lotfali Bakhtiari, Akbar; Gheleji, Hojjat

    2015-01-15

    The synthesis of two dimensional (2D) coordination polymer [Pb{sub 2}(µ-I){sub 2}(µ-dpp-N,N,N,N)(µ-dpp-N,N)I{sub 2}]{sub n} (dpp=2,3-bis(2-pyridyl)pyrazine) is reported. As determined by X-ray diffraction of a twinned crystal, the dpp ligand simultaneously adopts a bis–bidentate and bis–monodentate coordination mode in the crystal structure of compound. The electronic band structure along with density of states (DOS) calculated by the DFT method indicates that the compound is an indirect band gap semiconductor. According to the DFT calculations, the observed emission of the compound at 600 nm in solid phase could be attributed to arise from an excited LLCT state (dpp-π{sup ⁎} [C-2p and N-2p states, CBs] to I-6p state [VBs]). The linear optical properties of the compound are also calculated by DFT method. The structure of the compound in solution phase is discussed based on the measured {sup 1}H NMR and fluorescence spectra in DMSO. TGA studies indicate that the compound is thermally stable up to 210 °C. - Graphical abstract: The synthesis, crystal structure and emission spectra of [Pb{sub 2}(µ-I){sub 2}(µ-dpp-N,N,N,N)(µ-dpp-N,N)I{sub 2}]{sub n} is presented. The electronic band structure and linear optical properties of the compound are calculated by the DFT method. - Highlights: • Two dimensional [Pb{sub 2}(µ-I){sub 2}(µ-dpp-N,N,N,N)(µ-dpp-N,N)I{sub 2}]{sub n} has been prepared. • The structure of the compound is determined by XRD of a twinned crystal. • DFT calculations indicate that the compound is an indirect band gap semiconductor. • As shown by DFT calculations, the emission band of the compound is LLCT. • Solution phase structure of compound is explored by {sup 1}H NMR and emission spectra.

  1. Quantification of Structural Isomers via Mode-Selective Irmpd

    NASA Astrophysics Data System (ADS)

    Polfer, Nicolas C.

    2016-06-01

    Mixtures of structural isomers can pose a challenge for vibrational ion spectroscopy. In cases where particular structures display diagnostic vibrations, these structures can be selectively "burned away". In ion traps, the ion population can be subjected to multiple laser shots, in order to fully deplete a particular structure, in effect allowing a quantification of this structure. Protonated para-amino benzoic acid (PABA) serves as an illustrative example. PABA is known to preferentially exist in the N-protonated (N-prot) form in solution, but in the gas phase it is energetically favorable in the O-protonated (O-prot) form. As shown in Figure 1, the N-prot structure can be kinetically trapped in the gas phase when sprayed from non-protic solvent, whereas the O-prot structure is obtained when sprayed from protic solvents, analogous to results by others [1,2]. y parking the light source on the diagnostic 3440 wn mode, the percentage of the O-prot structure can be determined, and by default the remainder is assumed to adopt the N-prot structure. It will be shown that the relative percentages of O-prot vs N-prot are highly dependent on the solvent mixture, going from close to 0% O-prot in non-protic solvents, to 99% in protic solvents. Surprisingly, water behaves much more like a non-protic solvent than methanol. It is observed that the capillary temperature, which aids droplet desolvation by black-body radiation in the ESI source, is critical to promote the appearance of O-prot structures. These results are consistent with the picture that a protic bridge mechanism is at play to facilitate proton transfer, and thus allow conversion from N-prot to O-prot, but that this mechanism is subject to appreciable kinetic barriers on the timescale of solvent evaporation. 1. J. Phys. Chem. A 2011, 115, 7625. 2. Anal. Chem. 2012, 84, 7857.

  2. One-step sol-gel imprint lithography for guided-mode resonance structures.

    PubMed

    Huang, Yin; Liu, Longju; Johnson, Michael; C Hillier, Andrew; Lu, Meng

    2016-03-01

    Guided-mode resonance (GMR) structures consisting of sub-wavelength periodic gratings are capable of producing narrow-linewidth optical resonances. This paper describes a sol-gel-based imprint lithography method for the fabrication of submicron 1D and 2D GMR structures. This method utilizes a patterned polydimethylsiloxane (PDMS) mold to fabricate the grating coupler and waveguide for a GMR device using a sol-gel thin film in a single step. An organic-inorganic hybrid sol-gel film was selected as the imprint material because of its relatively high refractive index. The optical responses of several sol-gel GMR devices were characterized, and the experimental results were in good agreement with the results of electromagnetic simulations. The influence of processing parameters was investigated in order to determine how finely the spectral response and resonant wavelength of the GMR devices could be tuned. As an example potential application, refractometric sensing experiments were performed using a 1D sol-gel device. The results demonstrated a refractive index sensitivity of 50 nm/refractive index unit. This one-step fabrication process offers a simple, rapid, and low-cost means of fabricating GMR structures. We anticipate that this method can be valuable in the development of various GMR-based devices as it can readily enable the fabrication of complex shapes and allow the doping of optically active materials into sol-gel thin film.

  3. Two-beam, Multi-mode Detuned Accelerating Structure

    SciTech Connect

    Kazakov, S. Yu.; Kuzikov, S. V.; Yakovlev, V. P.; Hirshfield, J. L.

    2009-01-22

    A two-beam accelerator structure is described having several novel features including all metal construction, no transfer structures required between the drive and accelerator channels, symmetric fields at the axes of each channel, RF micropulse widths on cavity irises that are less than half those for a conventional cavity at the same fundamental frequency by virtue of using several harmonically-related cavity modes, and a transformer ratio much greater than unity by the use of detuned cavities. Detuning is also shown to allow either parallel or anti-parallel directions for the drive and accelerated beams. A preliminary calculation for the dilution of emittance due to short-range wakes for drive beam parameters similar to those for CLIC shows this effect to be acceptably small.

  4. Identification of structural interface characteristics using component mode synthesis

    NASA Technical Reports Server (NTRS)

    Huckelbridge, A. A.; Lawrence, C.

    1987-01-01

    The inability to adequately model connections has limited the ability to predict overall system dynamic response. Connections between structural components are often mechanically complex and difficult to accurately model analytically. Improved analytical models for connections are needed to improve system dynamic predictions. This study explores combining Component Mode synthesis methods for coupling structural components with Parameter Identification procedures for improving the analytical modeling of the connections. Improvements in the connection properties are computed in terms of physical parameters so the physical characteristics of the connections can be better understood, in addition to providing improved input for the system model. Two sample problems, one utilizing simulated data, the other using experimental data from a rotor dynamic test rig are presented.

  5. Identification of structural interface characteristics using component mode synthesis

    NASA Technical Reports Server (NTRS)

    Huckelbridge, A. A.; Lawrence, C.

    1987-01-01

    The inability to adequately model connections has limited the ability to predict overall system dynamic response. Connections between structural components are often mechanically complex and difficult to accurately model analytically. Improved analytical models for connections are needed to improve system dynamic predictions. This study explores combining Component Mode synthesis methods for coupling structural components with Parameter Identification procedures for improving the analytical modeling of the connections. Improvements in the connection properties are computed in terms of physical parameters so the physical characteristics of the connections can be better understood, in addition to providing improved input for the system model. Two sample problems, one utilizing simulated data, the other using experimental data from a rotor dynamic test rig, are presented.

  6. Identification of structural interface characteristics using component mode synthesis

    NASA Technical Reports Server (NTRS)

    Huckelbridge, A. A.; Lawrence, C.

    1989-01-01

    The inability to adequately model connections has limited the ability to predict overall system dynamic response. Connections between structural components are often mechanically complex and difficult to accurately model analytically. Improved analytical models for connections are needed to improve system dynamic predictions. This study explores combining Component Mode synthesis methods for coupling structural components with Parameter Identification procedures for improving the analytical modeling of the connections. Improvements in the connection properties are computed in terms of physical parameters so the physical characteristics of the connections can be better understood, in addition to providing improved input for the system model. Two sample problems, one utilizing simulated data, the other using experimental data from a rotor dynamic test rig, are presented.

  7. Protein Structural Memory Influences Ligand Binding Mode(s) and Unbinding Rates.

    PubMed

    Xu, Min; Caflisch, Amedeo; Hamm, Peter

    2016-03-01

    The binding of small molecules (e.g., natural ligands, metabolites, and drugs) to proteins governs most biochemical pathways and physiological processes. Here, we use molecular dynamics to investigate the unbinding of dimethyl sulfoxide (DMSO) from two distinct states of a small rotamase enzyme, the FK506-binding protein (FKBP). These states correspond to the FKBP protein relaxed with and without DMSO in the active site. Since the time scale of ligand unbinding (2-20 ns) is faster than protein relaxation (100 ns), a novel methodology is introduced to relax the protein without having to introduce an artificial constraint. The simulation results show that the unbinding time is an order of magnitude longer for dissociation from the DMSO-bound state (holo-relaxed). That is, the actual rate of unbinding depends on the state of the protein, with the protein having a long-lived memory. The rate thus depends on the concentration of the ligand as the apo and holo states reflect low and high concentrations of DMSO, respectively. Moreover, there are multiple binding modes in the apo-relaxed state, while a single binding mode dominates the holo-relaxed state in which DMSO acts as hydrogen bond acceptor from the backbone NH of Ile56, as in the crystal structure of the DMSO/FKBP complex. The solvent relaxes very fast (∼1 ns) close to the NH of Ile56 and with the same time scale of the protein far away from the active site. These results have implications for high-throughput docking, which makes use of a rigid structure of the protein target.

  8. Internal Photoemission Spectroscopy of 2-D Materials

    NASA Astrophysics Data System (ADS)

    Nguyen, Nhan; Li, Mingda; Vishwanath, Suresh; Yan, Rusen; Xiao, Shudong; Xing, Huili; Cheng, Guangjun; Hight Walker, Angela; Zhang, Qin

    Recent research has shown the great benefits of using 2-D materials in the tunnel field-effect transistor (TFET), which is considered a promising candidate for the beyond-CMOS technology. The on-state current of TFET can be enhanced by engineering the band alignment of different 2D-2D or 2D-3D heterostructures. Here we present the internal photoemission spectroscopy (IPE) approach to determine the band alignments of various 2-D materials, in particular SnSe2 and WSe2, which have been proposed for new TFET designs. The metal-oxide-2-D semiconductor test structures are fabricated and characterized by IPE, where the band offsets from the 2-D semiconductor to the oxide conduction band minimum are determined by the threshold of the cube root of IPE yields as a function of photon energy. In particular, we find that SnSe2 has a larger electron affinity than most semiconductors and can be combined with other semiconductors to form near broken-gap heterojunctions with low barrier heights which can produce a higher on-state current. The details of data analysis of IPE and the results from Raman spectroscopy and spectroscopic ellipsometry measurements will also be presented and discussed.

  9. Structural Analysis of an Evolved Transketolase Reveals Divergent Binding Modes

    PubMed Central

    Affaticati, Pierre E.; Dai, Shao-Bo; Payongsri, Panwajee; Hailes, Helen C.; Tittmann, Kai; Dalby, Paul A.

    2016-01-01

    The S385Y/D469T/R520Q variant of E. coli transketolase was evolved previously with three successive smart libraries, each guided by different structural, bioinformatical or computational methods. Substrate-walking progressively shifted the target acceptor substrate from phosphorylated aldehydes, towards a non-phosphorylated polar aldehyde, a non-polar aliphatic aldehyde, and finally a non-polar aromatic aldehyde. Kinetic evaluations on three benzaldehyde derivatives, suggested that their active-site binding was differentially sensitive to the S385Y mutation. Docking into mutants generated in silico from the wild-type crystal structure was not wholly satisfactory, as errors accumulated with successive mutations, and hampered further smart-library designs. Here we report the crystal structure of the S385Y/D469T/R520Q variant, and molecular docking of three substrates. This now supports our original hypothesis that directed-evolution had generated an evolutionary intermediate with divergent binding modes for the three aromatic aldehydes tested. The new active site contained two binding pockets supporting π-π stacking interactions, sterically separated by the D469T mutation. While 3-formylbenzoic acid (3-FBA) preferred one pocket, and 4-FBA the other, the less well-accepted substrate 3-hydroxybenzaldehyde (3-HBA) was caught in limbo with equal preference for the two pockets. This work highlights the value of obtaining crystal structures of evolved enzyme variants, for continued and reliable use of smart library strategies. PMID:27767080

  10. Cladding-mode obtained by core-offset structure and applied in fiber Bragg grating sensor

    NASA Astrophysics Data System (ADS)

    Zhang, Xinpu; Peng, Wei; Liu, Yun; Li, Hong; Jing, Zhenguo; Yu, Qi; Zhou, Xinlei; Yao, Wenjuan; Wang, Yanjie; Liang, Yuzhang

    2011-12-01

    Comparing to core-modes of optical fibers, some cladding-modes are more sensitive to the surroundings which are very valuable to sensing application; recently, a novel type of FBG sensor with core-offset structure attracts more and more interests. Normally, the forward core-mode is not only reflected and coupled to the backward core mode by the Fiber Bragg Grating in the step-type photosensitive single mode fiber, but also coupled to the backward cladding-modes and the radiation modes, eventually they will leak or be absorbed by the high refraction index coating layer. These backward cladding-modes can also be used for sensing analysis. In this paper, we propose and develop a core-offset structure to obtain the backward core-mode and backward cladding-modes by using the wavelength shift of the backward core-mode and the power of the backward cladding-modes in Fiber Bragg Grating sensor, and the power of the backward cladding-modes are independent from temperature variation. We develop a mode coupling sensor model between the forward core-mode and the backward cladding-modes, and demonstrate two coupling methods in the core-offset structure experimentally. The sensor is fabricated and demonstrated for refractive index monitoring. Some specific works are under investigation now, more analysis and fabrication will be done to improve this cladding-mode based sensor design for applicable sensing technology.

  11. Imidization induced structural changes of 6FDA-ODA poly(amic acid) by two-dimensional (2D) infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Seo, Hyemi; Chae, Boknam; Im, Ji Hyuk; Jung, Young Mee; Lee, Seung Woo

    2014-07-01

    Two-dimensional (2D) gradient mapping method and 2D correlation analysis of in situ FTIR spectra were used to probe the thermal imidization-induced spectral changes in 6FDA-ODA poly(amic acid) (PAA) films prepared by a reaction of 4,4‧-(hexafluoroisopropylidene)diphthalic anhydride (6FDA) and 4,4‧-oxydianiline (ODA) in N,N‧-dimethylacetamide. Large spectral changes in the in situ FTIR spectra of 6FDA-ODA PAA film were observed in the range, 130-230 °C. The thermal imidization of 6FDA-ODA PAA films strongly affects the spectral changes in amic acid groups in the PAA unit. The spectral change in the amic acid groups occurred before those of the imide ring. The cyclic anhydrides, isoimdes and intermolecular links are present together with the imide ring in the thermally-cured 6FDA-ODA PAA films.

  12. 2-d Finite Element Code Postprocessor

    1996-07-15

    ORION is an interactive program that serves as a postprocessor for the analysis programs NIKE2D, DYNA2D, TOPAZ2D, and CHEMICAL TOPAZ2D. ORION reads binary plot files generated by the two-dimensional finite element codes currently used by the Methods Development Group at LLNL. Contour and color fringe plots of a large number of quantities may be displayed on meshes consisting of triangular and quadrilateral elements. ORION can compute strain measures, interface pressures along slide lines, reaction forcesmore » along constrained boundaries, and momentum. ORION has been applied to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.« less

  13. NUBOW-2D Inelastic

    2002-01-31

    This program solves the two-dimensional mechanical equilbrium configuration of a core restraint system, which is subjected to radial temperature and flux gradients, on a time increment basis. At each time increment, the code calculates the irradiation creep and swelling strains for each duct from user-specified creep and swelling correlations. Using the calculated thermal bowing, inelastic bowing and the duct dilation, the corresponding equilibrium forces, beam deflections, total beam displacements, and structural reactivity changes are calculated.

  14. Single-mode operation of mushroom structure surface emitting lasers

    SciTech Connect

    Wang, Y.J.; Dziura, T.G.; Wang, S.C. ); Du, G.; Wang, S. )

    1991-01-01

    Mushroom structure vertical cavity surface emitting lasers with a 0.6 {mu}m GaAs active layer sandwiched by two Al{sub 0.6{sup {minus}}}Ga{sub 0.4}As-Al{sub 0.08}Ga{sub 0.92}As multilayers as top and bottom mirrors exhibit 15 mA pulsed threshold current at 880 nm. Single longitudinal and single transverse mode operation was achieved on lasers with a 5 {mu}m diameter active region at current levels near 2 {times} I{sub th}. The light output above threshold current was linearly polarized with a polarization ratio of 25:1.

  15. Design and development of a structural mode control system

    NASA Technical Reports Server (NTRS)

    1977-01-01

    A program was conducted to compile and document some of the existing information about the conceptual design, development, and tests of the B-1 structural mode control system (SMCS) and its impact on ride quality. This report covers the following topics: (1) Rationale of selection of SMCS to meet ride quality criteria versus basic aircraft stiffening. (2) Key considerations in designing an SMCS, including vane geometry, rate and deflection requirements, power required, compensation network design, and fail-safe requirements. (3) Summary of key results of SMCS vane wind tunnel tests. (4) SMCS performance. (5) SMCS design details, including materials, bearings, and actuators. (6) Results of qualification testing of SMCS on the "Iron Bird" flight control simulator, and lab qualification testing of the actuators. (7) Impact of SMCS vanes on engine inlet characteristics from wind tunnel tests.

  16. All-silica, large mode area, single mode photonic bandgap fibre with Fabry-Perot resonant structures

    NASA Astrophysics Data System (ADS)

    Várallyay, Zoltán; Kovács, Péter

    2016-03-01

    All-silica, photonic crystal fibres consisting of a low index, silica core surrounded by higher index inclusions embedded in a silica matrix to form a photonic bandgap cladding were numerically analysed. The aim of the investigations was to modify the guiding properties of the fibre by introducing resonant structural entities. These structural modifications are realised by altering the refractive index of certain high index inclusions in the photonic crystal cladding resulting in mode coupling between the core mode and the mode propagated in the modified index region. This results in an increased effective core area of the fundamental core mode and consequently decreased nonlinearity as well as modified effective index compared to the effective index of the unmodified structure and resonant dispersion profile that can be used for pulse compression or optical delay purposes.

  17. High divergent 2D grating

    NASA Astrophysics Data System (ADS)

    Wang, Jin; Ma, Jianyong; Zhou, Changhe

    2014-11-01

    A 3×3 high divergent 2D-grating with period of 3.842μm at wavelength of 850nm under normal incidence is designed and fabricated in this paper. This high divergent 2D-grating is designed by the vector theory. The Rigorous Coupled Wave Analysis (RCWA) in association with the simulated annealing (SA) is adopted to calculate and optimize this 2D-grating.The properties of this grating are also investigated by the RCWA. The diffraction angles are more than 10 degrees in the whole wavelength band, which are bigger than the traditional 2D-grating. In addition, the small period of grating increases the difficulties of fabrication. So we fabricate the 2D-gratings by direct laser writing (DLW) instead of traditional manufacturing method. Then the method of ICP etching is used to obtain the high divergent 2D-grating.

  18. Optical modulators with 2D layered materials

    NASA Astrophysics Data System (ADS)

    Sun, Zhipei; Martinez, Amos; Wang, Feng

    2016-04-01

    Light modulation is an essential operation in photonics and optoelectronics. With existing and emerging technologies increasingly demanding compact, efficient, fast and broadband optical modulators, high-performance light modulation solutions are becoming indispensable. The recent realization that 2D layered materials could modulate light with superior performance has prompted intense research and significant advances, paving the way for realistic applications. In this Review, we cover the state of the art of optical modulators based on 2D materials, including graphene, transition metal dichalcogenides and black phosphorus. We discuss recent advances employing hybrid structures, such as 2D heterostructures, plasmonic structures, and silicon and fibre integrated structures. We also take a look at the future perspectives and discuss the potential of yet relatively unexplored mechanisms, such as magneto-optic and acousto-optic modulation.

  19. Application of attachment modes in the control of large space structures

    NASA Technical Reports Server (NTRS)

    Craig, Roy R., Jr.

    1989-01-01

    Various ways are examined to obtain reduced order mathematical models of structures for use in dynamic response analyses and in controller design studies. Attachment modes are deflection shapes of a structure subjected to specified unit load distributions. Attachment modes are frequently employed to supplement free-interface normal modes to improve the modeling of components (structures) employed in component mode synthesis analyses. Deflection shapes of structures subjected to generalized loads of some specified distribution and of unit magnitude can also be considered to be attachment modes. Several papers which were written under this contract are summarized herein.

  20. Three new 2-D metal-organic frameworks containing 1-D metal chains bridged by N-benzesulfonyl-glutamic acid: Syntheses, crystal structures and properties

    SciTech Connect

    Ma Lufang; Huo Xiankuan; Wang Liya Wang Jiange; Fan Yaoting

    2007-05-15

    To explore the possibility of obtaining the metal-organic frameworks (MOFs) bearing the bsgluH{sub 2} ligand, two new Cd(II) and one Cu(II) coordination polymers, [Cd(bsglu)(bipy)] {sub n} (1), [Cd(bsglu).(H{sub 2}O)] {sub n} (2) and {l_brace}[Cu{sub 2}(bsglu){sub 2}(bipy){sub 2}].4H{sub 2}O{r_brace} {sub n} (3) (bsglu=N-benzesulfonyl-glutamic acid bianion, bipy=2,2'-bipyridine) were synthesized and characterized by IR, elemental analysis and X-ray diffraction analysis. Compounds 1 and 3 exhibit one-dimensional coordination chains, which are further connected to form two-dimensional supramolecular networks through {pi}-{pi} aromatic stacking interactions in a novel zipper-like way. Compound 2 presents a two-dimensional layer structure. To the best of our knowledge, 2 is the first two-dimensional complex formed from transition metal and bsgluH{sub 2} ligand. Interestingly, the bsglu anion exhibits remarkable versatile coordination modes in these complexes. Fluorescent analyses show that 1 exhibits photoluminescence in the solid state. Magnetic measurements for 3 revealed that the Cu(II) chain exhibit a weak antiferromagnetic behavior with a J value of -0.606 cm{sup -1}. - Graphical abstract: Three new complexes, [Cd(bsglu)(bipy)] {sub n} (1), [Cd(bsglu).(H{sub 2}O)] {sub n} (2) and {l_brace}[Cu{sub 2}(bsglu){sub 2}(bipy){sub 2}].4H{sub 2}O{r_brace} {sub n} (3), constructed from Cd(II) or Cu(II) salt with N-benzesulfonyl-glutamic acid were synthesized and characterized. Compounds 1 and 3 exhibit one-dimensional chains which are further connected to form two-dimensional supramolecular networks through {pi}-{pi} aromatic stacking interactions in a novel zipper-like way. Compound 2 presents a two-dimensional layer structure. Luminescence of 1 and magnetic properties of 3 are also investigated.

  1. Synthesis, magnetic properties, and magnetic structure of a natrochalcite structural variant, KM(II)2D3O2(MoO4)2 (M = Mn, Fe, or Co).

    PubMed

    Maalej, Wassim; Vilminot, Serge; André, Gilles; Damay, Françoise; Elaoud, Zakaria; Mhiri, Tahar; Kurmoo, Mohamedally

    2011-04-18

    We report the syntheses, crystal structures, and magnetic properties of KMn(2)(H(3)O(2))(MoO(4))(2) (MnH), KMn(2)(D(3)O(2))(MoO(4))(2) (MnD), KFe(2)(H(3)O(2))(MoO(4))(2) (FeH), KFe(2)(D(3)O(2))(MoO(4))(2) (FeD), KCo(2)(H(3)O(2))(MoO(4))(2) (CoH), and KCo(2)(D(3)O(2))(MoO(4))(2) (CoD), and the magnetic structures of MnD and FeD. They belong to the structural variant (space group I2/m) of the mineral natrochalcite NaCu(2)(H(3)O(2))(SO(4))(2) (space group C2/m) where the diagonal within the ac-plane of the latter become one axis of the former. The structure of MnD, obtained from Rietveld refinement of a high-resolution neutron pattern taken at 300 K, consists of chains of edge-sharing octahedra bridged by MoO(4) and D(3)O(2) to form layers, which are connected to K through the oxygen atoms to form the three-dimensional (3D)-network. The X-ray powder diffraction patterns of the other two compounds were found to belong to the same space group with similar parameters. The magnetic susceptibilities of MnH and FeH exhibit long-range ordering of the moments at a Néel temperature of 8 and 11 K, respectively, which are accompanied by additional strong Bragg reflections in the neutron diffraction in the ordered state, consistent with antiferromagnetism. Analyses of the neutron data for MnD and FeD reveal the presence of both long- and short-range orderings and commensurate magnetic structures with a propagation vector of (½, 0, ½). The moments are antiferromagnetically ordered within the chains with alternation between chains to generate four nonequivalent nuclear unit cells. For MnD the moments are perpendicular to the chain axis (b-axis) while for FeD they are parallel to the b-axis. The overall total is a fully compensated magnetic structure with zero moment in each case. Surprisingly, for KCo(2)(D(3)O(2))(MoO(4))(2) neither additional peaks nor increase of the nuclear peaks' intensities were observed in the neutron diffraction patterns below the magnetic anomaly at 12

  2. A batch-mode micromachining process for spherical structures

    NASA Astrophysics Data System (ADS)

    Li, Tao; Visvanathan, Karthik; Gianchandani, Yogesh B.

    2014-02-01

    This paper reports a self-aligned three-dimensional process (3D-SOULE) that incorporates batch-mode micro ultrasonic machining (µUSM), lapping and micro electro-discharge machining (µEDM) for fabrication of concave and mushroom-shaped spherical structures from hard and brittle materials. To demonstrate the process, 1 mm structures are fabricated from glass and ruby spheres. The µEDM technique is used to create the tool for μUSM from stainless steel spheres. Stainless steel 440, which provides a tool wear ratio <5%, is chosen as the tool material. A 2 × 2 array is used for batch processing. For an ultrasound generator frequency of 20 kHz and a vibration amplitude of 15 µm, machining rates of 24 and 12 µm min-1 are obtained for glass and ruby spheres, respectively. An approximate linear relationship is observed between the measured roughness (Ra) of the machined surface and the product of the fracture toughness (KIC) and the hardness (H) of the workpiece material (KIC3/2H1/2).

  3. Structure and Behavior of the Edge Harmonic Oscillation in Quiescent H-Mode Plasmas on DIII-D

    NASA Astrophysics Data System (ADS)

    McKee, G. R.; Yan, Z.; Burrell, K. H.; Garofalo, A. M.; Grierson, B. A.; Solomon, W. M.

    2013-10-01

    The edge harmonic oscillation (EHO) is a steady-state, pedestal-localized instability that is observed in high-performance, ELM-free Quiescent H-mode plasmas. The spatiotemporal characteristics of the EHO have been measured in QH-mode plasmas with a 2D BES array that measures low-k density fluctuations. The skewness of the fluctuation distribution increases radially from -0.5 to +1 near the separatrix, consistent with the radially varying and highly non-sinusoidal harmonic structure. These fluctuation characteristics are qualitatively consistent with an outward particle transport driven by the EHO. The density fluctuation (ñ / n) profile peaks inside the pedestal, near ρ = 0.90-0.95, and is observed from ρ = 0 . 85 to the separatrix; the fundamental frequency is typically in the range of 5-15 kHz. The radial structure of the oscillation has a monotonically varying phase shift of approximately 180 degrees across the outer plasma region that changes direction with plasma current, suggesting that the mode structure is impacted by the high edge toroidal rotation velocity. Work supported by the US Department of Energy under DE-FG02-08ER54999, DE-FC02-04ER54698, and DE-AC02-09CH11466.

  4. Analytical model and new structure of the enhancement-mode polarization-junction HEMT with vertical conduction channel

    NASA Astrophysics Data System (ADS)

    Yang, Chao; Xiong, Jiayun; Wei, Jie; Wu, Junfeng; Peng, Fu; Deng, Siyu; Zhang, Bo; Luo, Xiaorong

    2016-04-01

    A novel enhancement-mode (E-mode) polarization-junction HEMT with vertical conduction channel (PVC-HEMT) is proposed, and its analytical model for threshold voltage (Vth) is presented. It has two features: one is GaN/AlGaN/GaN double hetero-structure, the other is that source and drain locate at the same side of trench-type MOS gate (T-gate), and the source contacts with the T-gate, which forms vertical conduction channel (VC). The 2-D hole gas (2-DHG) and 2-D electron gas (2-DEG) are formed at the GaN-top/AlGaN and AlGaN/GaN-buffer interface, respectively, forming the polarization-junction. First, the E-mode operation is realized because 2-DHG under the source prevents the electrons injecting from source to 2-DEG, breaking through the conventional E-mode method by depleting 2-DEG under the gate. Second, a uniform electric field (E-field) distribution is achieved due to the assisted depletion effect by polarization-junction. Third, the source reduces the E-field peak at the T-gate side and modulates the E-field distribution. The breakdown voltage (BV) of PVC-HEMT is 705 V and specific ON-resistance (RON,sp) is 1.18 mΩ cm2. Compared with conventional HEMT (C-HEMT), PVC-HEMT has a smaller size due to the special location of the source and T-gate. An analytic threshold voltage model is presented and the analytical results agree well with the simulated results.

  5. Generates 2D Input for DYNA NIKE & TOPAZ

    SciTech Connect

    Hallquist, J. O.; Sanford, Larry

    1996-07-15

    MAZE is an interactive program that serves as an input and two-dimensional mesh generator for DYNA2D, NIKE2D, TOPAZ2D, and CHEMICAL TOPAZ2D. MAZE also generates a basic template for ISLAND input. MAZE has been applied to the generation of input data to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  6. MAZE96. Generates 2D Input for DYNA NIKE & TOPAZ

    SciTech Connect

    Sanford, L.; Hallquist, J.O.

    1992-02-24

    MAZE is an interactive program that serves as an input and two-dimensional mesh generator for DYNA2D, NIKE2D, TOPAZ2D, and CHEMICAL TOPAZ2D. MAZE also generates a basic template for ISLAND input. MAZE has been applied to the generation of input data to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  7. 2D to 3D transition of polymeric carbon nitride nanosheets

    SciTech Connect

    Chamorro-Posada, Pedro; Vázquez-Cabo, José; Martín-Ramos, Pablo; Martín-Gil, Jesús; Navas-Gracia, Luis M.; Dante, Roberto C.

    2014-11-15

    The transition from a prevalent turbostratic arrangement with low planar interactions (2D) to an array of polymeric carbon nitride nanosheets with stronger interplanar interactions (3D), occurring for samples treated above 650 °C, was detected by terahertz-time domain spectroscopy (THz-TDS). The simulated 3D material made of stacks of shifted quasi planar sheets composed of zigzagged polymer ribbons, delivered a XRD simulated pattern in relatively good agreement with the experimental one. The 2D to 3D transition was also supported by the simulation of THz-TDS spectra obtained from quantum chemistry calculations, in which the same broad bands around 2 THz and 1.5 THz were found for 2D and 3D arrays, respectively. This transition was also in accordance with the tightening of the interplanar distance probably due to an interplanar π bond contribution, as evidenced also by a broad absorption around 2.6 eV in the UV–vis spectrum, which appeared in the sample treated at 650 °C, and increased in the sample treated at 700 °C. The band gap was calculated for 1D and 2D cases. The value of 3.374 eV for the 2D case is, within the model accuracy and precision, in a relative good agreement with the value of 3.055 eV obtained from the experimental results. - Graphical abstract: 2D lattice mode vibrations and structural changes correlated with the so called “2D to 3D transition”. - Highlights: • A 2D to 3D transition has been detected for polymeric carbon nitride. • THz-TDS allowed us to discover and detect the 2D to 3D transition of polymeric carbon nitride. • We propose a structure for polymeric carbon nitride confirming it with THz-TDS.

  8. Synthesis, structure and temperature-depended 2D IR correlation spectroscopy of an organo-bismuth benzoate with 1,10-phenanthroline

    NASA Astrophysics Data System (ADS)

    Sun, Yan-Qiong; Zhong, Jie-Cen; Liu, Le-Hui; Qiu, Xing-Tai; Chen, Yi-Ping

    2016-11-01

    An organo-bismuth benzoate with phen as auxiliary ligand, [Bi(phen)(C6H5COO)(C6H4COO)] (1) (phen = 1,10-phenanthroline) has been hydrothermally synthesized from bismuth nitrate, 2-mercaptonbenzoic acid with phen as auxiliary ligand and characterized by single-crystal X-ray diffraction, elemental analyses, PXRD, IR spectra, TG analyses, temperature-depended 2D-IR COS (two-dimensional infrared correlation spectroscopy). Interestingly, benzoate anions in 1 came from the desulfuration reaction of 2-mercaptonbenzoic acid under hydrothermal condition. Compound 1 is a discrete organo-bismuth compound with benzoate and phen ligands. The offset face-to-face π-π stacking interactions and C-H⋯O hydrogen bonds link the isolate complex into a 3D supramolecular network. The temperature-depended 2D-IR COS indicates that the stretching vibrations of Cdbnd C/Cdbnd N of aromatic rings and Cdbnd O bonds are sensitive to the temperature change.

  9. Synthesis, structure and properties of one novel 2D Mn-heterocyclic carboxylic acid complex [Mn(TPA)Cl(H 2O)] n

    NASA Astrophysics Data System (ADS)

    Zhu, Peng; Li, Hui-Min

    2011-04-01

    A novel 2D layer complex [Mn(TPA)Cl(H 2O)] n ( 1) has been synthesized by two methods through the reaction of MnCl 2 and TPC or TPA under hydrothermal conditions and characterized by single crystal X-ray diffraction, elemental analysis, infrared spectrometry (IR), powder X-ray diffraction (XRD) and thermogravimetric analysis (TGA), where heterocyclic carboxylic acid ligand TPA = 2-(5-(pyridin-2-yl)-2H-tetrazol-2-yl)acetic acid, TPC = 2-(5-(pyridin-2-yl)-2H-tetrazol-2-yl)acetonitrile. The distorted octahedral Mn(II) centers are bridged by carboxylic O atoms resulting in the formation of a 1D chain. Then the 1D chains are connected with each other through TPA ligands into a 2D (3,3)-connected topology framework. The H-bonding interactions extend the complex into a three-dimensional network, and such weak interactions further stabilized the complex. Furthermore, solid-state fluorescence spectrum of complex 1 exhibits intense broad emissions at 396 nm at room temperature, which is red-shifted by 21 nm relative to that of free ligand TPA.

  10. MEMS Reliability: Infrastructure, Test Structures, Experiments, and Failure Modes

    SciTech Connect

    TANNER,DANELLE M.; SMITH,NORMAN F.; IRWIN,LLOYD W.; EATON,WILLIAM P.; HELGESEN,KAREN SUE; CLEMENT,J. JOSEPH; MILLER,WILLIAM M.; MILLER,SAMUEL L.; DUGGER,MICHAEL T.; WALRAVEN,JEREMY A.; PETERSON,KENNETH A.

    2000-01-01

    The burgeoning new technology of Micro-Electro-Mechanical Systems (MEMS) shows great promise in the weapons arena. We can now conceive of micro-gyros, micro-surety systems, and micro-navigators that are extremely small and inexpensive. Do we want to use this new technology in critical applications such as nuclear weapons? This question drove us to understand the reliability and failure mechanisms of silicon surface-micromachined MEMS. Development of a testing infrastructure was a crucial step to perform reliability experiments on MEMS devices and will be reported here. In addition, reliability test structures have been designed and characterized. Many experiments were performed to investigate failure modes and specifically those in different environments (humidity, temperature, shock, vibration, and storage). A predictive reliability model for wear of rubbing surfaces in microengines was developed. The root causes of failure for operating and non-operating MEMS are discussed. The major failure mechanism for operating MEMS was wear of the polysilicon rubbing surfaces. Reliability design rules for future MEMS devices are established.

  11. Effect of random structure on permeability and heat transfer characteristics for flow in 2D porous medium based on MRT lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Yang, PeiPei; Wen, Zhi; Dou, RuiFeng; Liu, Xunliang

    2016-08-01

    Flow and heat transfer through a 2D random porous medium are studied by using the lattice Boltzmann method (LBM). For the random porous medium, the influence of disordered cylinder arrangement on permeability and Nusselt number are investigated. Results indicate that the permeability and Nusselt number for different cylinder locations are unequal even with the same number and size of cylinders. New correlations for the permeability and coefficient b‧Den of the Forchheimer equation are proposed for random porous medium composed of Gaussian distributed circular cylinders. Furthermore, a general set of heat transfer correlations is proposed and compared with existing experimental data and empirical correlations. Our results show that the Nu number increases with the increase of the porosity, hence heat transfer is found to be accurate considering the effect of porosity.

  12. Efficient Visible Quasi-2D Perovskite Light-Emitting Diodes.

    PubMed

    Byun, Jinwoo; Cho, Himchan; Wolf, Christoph; Jang, Mi; Sadhanala, Aditya; Friend, Richard H; Yang, Hoichang; Lee, Tae-Woo

    2016-09-01

    Efficient quasi-2D-structure perovskite light-emitting diodes (4.90 cd A(-1) ) are demonstrated by mixing a 3D-structured perovskite material (methyl ammonium lead bromide) and a 2D-structured perovskite material (phenylethyl ammonium lead bromide), which can be ascribed to better film uniformity, enhanced exciton confinement, and reduced trap density. PMID:27334788

  13. Efficient Visible Quasi-2D Perovskite Light-Emitting Diodes.

    PubMed

    Byun, Jinwoo; Cho, Himchan; Wolf, Christoph; Jang, Mi; Sadhanala, Aditya; Friend, Richard H; Yang, Hoichang; Lee, Tae-Woo

    2016-09-01

    Efficient quasi-2D-structure perovskite light-emitting diodes (4.90 cd A(-1) ) are demonstrated by mixing a 3D-structured perovskite material (methyl ammonium lead bromide) and a 2D-structured perovskite material (phenylethyl ammonium lead bromide), which can be ascribed to better film uniformity, enhanced exciton confinement, and reduced trap density.

  14. 2D photonic-crystal optomechanical nanoresonator.

    PubMed

    Makles, K; Antoni, T; Kuhn, A G; Deléglise, S; Briant, T; Cohadon, P-F; Braive, R; Beaudoin, G; Pinard, L; Michel, C; Dolique, V; Flaminio, R; Cagnoli, G; Robert-Philip, I; Heidmann, A

    2015-01-15

    We present the optical optimization of an optomechanical device based on a suspended InP membrane patterned with a 2D near-wavelength grating (NWG) based on a 2D photonic-crystal geometry. We first identify by numerical simulation a set of geometrical parameters providing a reflectivity higher than 99.8% over a 50-nm span. We then study the limitations induced by the finite value of the optical waist and lateral size of the NWG pattern using different numerical approaches. The NWG grating, pierced in a suspended InP 265-nm thick membrane, is used to form a compact microcavity involving the suspended nanomembrane as an end mirror. The resulting cavity has a waist size smaller than 10 μm and a finesse in the 200 range. It is used to probe the Brownian motion of the mechanical modes of the nanomembrane. PMID:25679837

  15. AnisWave 2D

    2004-08-01

    AnisWave2D is a 2D finite-difference code for a simulating seismic wave propagation in fully anisotropic materials. The code is implemented to run in parallel over multiple processors and is fully portable. A mesh refinement algorithm has been utilized to allow the grid-spacing to be tailored to the velocity model, avoiding the over-sampling of high-velocity materials that usually occurs in fixed-grid schemes.

  16. Competition between modes with different axial structures in gyrotrons

    SciTech Connect

    Khutoryan, Eduard M.; Nusinovich, Gregory S.; Sinitsyn, Oleksandr V.

    2014-09-15

    This study was motivated by some experiments in which it was found that during the voltage rise, instead of expected excitation of a high-frequency parasitic mode, the excitation of a lower-frequency parasitic mode takes place in a certain range of voltages. For explaining this fact, the dependence of start currents of possible competing modes on the beam voltage was carried out in the cold-cavity approximation and by using the self-consistent approach. It was found that in the case of cavities, which consist of the combination of a section of constant radius waveguide and a slightly uptapered waveguide, these two approaches yield completely different results. Thus, experimentally observed excitation of the low-frequency parasitic mode can be explained by the self-consistent modification of the axial profile of the excited field, which has strong influence on the diffractive quality factor of competing modes. This modification is especially pronounced in the case of excitation of modes with many axial variations which can be excited in the region of beam interaction with the backward-wave component of such modes.

  17. Seismic Velocity Structure Across the Quebrada and Gofar Oceanic Transform Faults from 2D Refraction Tomography - A Comparison of Faults with High and Low Seismic Slip Deficits

    NASA Astrophysics Data System (ADS)

    Roland, E. C.; McGuire, J. J.; Collins, J. A.; Lizarralde, D.

    2009-12-01

    We perform two 2-D tomographic inversions using data collected as a part of the Quebrada-Discovery-Gofar (QDG) Transform Fault Active/Passive Experiment. The QDG transform faults are located in the southern Pacific Ocean and offset the East Pacific Rise (EPR) at approximately 4° south. In the spring of 2008, two ~100 km refraction profiles were collected, each using 8 short period Ocean Bottom Seismometers (OBS) from OBSIP and over 900 shots from the RV Marcus Langseth, across the easternmost segments of the Quebrada and Gofar transform faults. The two refraction profiles are modeled using a 2-D tomographic code that allows joint inversion of the Pg, PmP, and Pn arrivals (Korenaga et al., 2000). Variations in crustal velocity and thickness, as well as the width and depth extent of a significant low velocity zone within and below the transform valley provide some insight into the material properties of each of the fault-zones. Reduced seismic velocities that are 0.5 to over 1.0 km/s slower than velocities associated with the oceanic crust outside the fault zone may indicate the highly fractured fault zone lithology. The low velocity zone associated with the Quebrada fault also extends to the south of the active fault zone, beneath a fossil fault trace. Because Gofar is offset by an intratransform spreading center, we are able to compare ‘normal’ oceanic crust produced at the EPR to the south of the fault with crust associated with the ~15 km intratransform spreading center to the north. These two high slip rate (14 cm/yr) faults look similar morphologically and demonstrate comparable microseismicity characteristics, however their abilities to generate large earthquakes differ significantly. Gofar generates large earthquakes (Mw ~6) regularly every few years, but in the past 24 years only one large (Mw 5.6) event has been reliably located on Quebrada. The contrasting seismic behavior of these faults represents the range of behavior observed in the global

  18. 2D quasi-planar or 3D structures? A comparison between CrBn(n = 2 - 10) wheel-like clusters and their corresponding 3D pyramidal clusters, and their hydrogen storage capability

    NASA Astrophysics Data System (ADS)

    Yildirim, E. K.

    2015-09-01

    In this study, we investigated stable structures for a transition metal atom-boron (CrB) wheel-like clusters and compared them with their corresponding 3D counterparts by means of density functional theory (DFT). In addition, hydrogen storage capability of the wheel-like system was investigated. All simulations were performed at the B3LYP/TZVP level of theory. We set out a complete route to the formation of CrB wheel-like clusters. Our results showed that, some of the clusters, investigated in this work (CrBn; n = 4, 6, 7, 8), either prefer to be in a 3D geometry rather than 2D quasi-planar or planar geometry. However, hydrogen doping has an interesting effect on both 2D quasi-planar and 3D geometries of this system. Simply it transforms the 3D structure, first, into a 2D quasi-planar, then a planar geometry. Furthermore, our results show that H-cluster interaction is too high for reversible hydrogen storage for these clusters.

  19. Tunneling mode in a frustrated total internal reflection structure with hyperbolic metamaterial

    NASA Astrophysics Data System (ADS)

    Luo, Li; Li, Chaoyang; Tang, Tingting

    2016-10-01

    We study the tunneling modes in a frustrated total internal reflection (FTIR) structure with hyperbolic metamaterial (HMM). The physical mechanism of tunneling mode is analyzed by the condition of general zero average permittivity. The influence of anisotropy, loss and dispersion of HMM on tunneling modes is discussed based on simulation results. Tunneling mode merging or splitting can be realized by adjusting the thickness of air or HMM. We can also find the absorption of HMM significantly reduces the transmittance peak of tunneling mode. When a recently reported HMM of ZnAlO/ZnO multilayer is introduced in the FTIR structure, the combined action of HMM loss and dispersion brings many small tunneling modes in the angular spectrum. The tunneling mode in the proposed structure can be used to design filters and wavelength selectors which may also have applications in wavelength de-multiplexing in optical communications.

  20. An Innovative Structural Mode Selection Methodology: Application for the X-33 Launch Vehicle Finite Element Model

    NASA Technical Reports Server (NTRS)

    Hidalgo, Homero, Jr.

    2000-01-01

    An innovative methodology for determining structural target mode selection and mode selection based on a specific criterion is presented. An effective approach to single out modes which interact with specific locations on a structure has been developed for the X-33 Launch Vehicle Finite Element Model (FEM). We presented Root-Sum-Square (RSS) displacement method computes resultant modal displacement for each mode at selected degrees of freedom (DOF) and sorts to locate modes with highest values. This method was used to determine modes, which most influenced specific locations/points on the X-33 flight vehicle such as avionics control components, aero-surface control actuators, propellant valve and engine points for use in flight control stability analysis and for flight POGO stability analysis. Additionally, the modal RSS method allows for primary or global target vehicle modes to also be identified in an accurate and efficient manner.

  1. Liquid level sensor based on fiber ring laser with single-mode-offset coreless-single-mode fiber structure

    NASA Astrophysics Data System (ADS)

    Wang, Zixiao; Tan, Zhongwei; Xing, Rui; Liang, Linjun; Qi, Yanhui; Jian, Shuisheng

    2016-10-01

    A novel reflective liquid level sensor based on single-mode-offset coreless-single-mode (SOCS) fiber structure is proposed and experimentally demonstrated. Theory analyses and experimental results indicate that offset fusion can remarkably enhance the sensitivity of sensor. Ending-reflecting structure makes the sensor compact and easy to deploy. Meanwhile, we propose a laser sensing system, and the SOCS structure is used as sensing head and laser filter simultaneously. Experimental results show that laser spectra with high optical signal-to-noise ratio (-30 dB) and narrow 3-dB bandwidth (<0.15 nm) are achieved. Various liquids with different indices are used for liquid level sensing, besides, the refractive index sensitivity is also investigated. In measurement range, the sensing system presents steady laser output.

  2. Material characterization of structural adhesives in the lap shear mode

    NASA Technical Reports Server (NTRS)

    Sancaktar, E.; Schenck, S. C.

    1983-01-01

    A general method for characterizing structual adhesives in the bonded lap shear mode is proposed. Two approaches in the form of semiempirical and theoretical approaches are used. The semiempirical approach includes Ludwik's and Zhurkov's equations to describe respectively, the failure stresses in the constant strain rate and constant stress loading modes with the inclusion of the temperature effects. The theoretical approach is used to describe adhesive shear stress-strain behavior with the use of viscoelastic or nonlinear elastic constitutive equations. Two different model adhesives are used in the single lap shear mode with titanium adherends. These adhesives (one of which was developed at NASA Langley Research Center) are currently considered by NASA for possible aerospace applications. Use of different model adhesives helps in assessment of the generality of the method.

  3. Basement blocks and basin inversion structures mapped using reprocessed Gulfrex 2D seismic data, Caribbean-South American oblique collisional zone

    NASA Astrophysics Data System (ADS)

    Escalona, A.; Sena, A.; Mann, P.

    2003-12-01

    We have reprocessed and reinterpreted more than 10,000 km of "Gulfrex" multi-channel 2D seismic reflection lines collected by Gulf Oil Corporation in 1972 along the northern margin of South America (offshore Venezuela and Trinidad). These digital data were donated to the University of Texas Institute for Geophysics and represent the largest single, digital reflection survey of the region. Reprocessing of these data included: format correction, filtering, post-stack multiple suppression, and fk migration. Reprocessed data were loaded and interpreted on a workstation. The data straddle a 2,000,000 km2 zone of Paleocene-Recent, time-transgressive, oblique collision between the Caribbean arc system and the passive continental margin of northern South America. Free-air, satellite gravity data shows the remarkable 1000-km-scale continuity of four basement ridges between the uncollided part of the Caribbean arc system (NS-trending Lesser Antilles arc) and the EW-trending collisional area north of Venezuela. The basement ridges involved in the Venezuelan collisional zone include: 1) Aruba-Bonaire-Curacao ridge that can be traced as a continuous feature to the Aves ridge remnant arc of the Lesser Antilles; 2) the partially inverted Blanquilla-Bonaire basin that can be traced into the Grenada back-arc basin; 3) Margarita-Los Testigos platform that can be traced to the Lesser Antilles volcanic arc; and 4) foreland basins and fold-thrust belts of eastern Venezuela (Serrania del Interior and Maturin basin) that can be traced to the Tobago forearc basin and Barbados accretionary prism. Gulfrex data document the progressive change of basinal fault systems from NS-striking normal faults formed in extensional, Lesser Antilles intra-arc settings to rotated and inverted, NE and EW-striking normal faults deformed in the collisional area north of Venezuela. Age of initial shortening of basinal areas and inversion of normal faults setting does not follow the simple, expected pattern of

  4. Entanglement of photons with complex spatial structure in Hermite-Laguerre-Gaussian modes

    NASA Astrophysics Data System (ADS)

    Tang, Jie; Ming, Yang; Chen, Zhao-xian; Hu, Wei; Xu, Fei; Lu, Yan-qing

    2016-07-01

    Photons with complicated spatial mode structures can be applied for different quantum information tasks. Here, we show the entanglement of photons with complex singularity patterns called Hermite-Laguerre-Gaussian (HLG) modes. Measuring one photon of the entangled pairs by HLG mode basis to define its singularity pattern, we can steer the singularity structure of its partner, while the initial singularity structure of the photons is undefined. We also calculate the HLG specific quantum-correlation function. It can be used to extend the quantum key distribution protocols and to tune experiments dealing with high-order transverse modes. In addition we discuss orbital angular momentum properties of the HLG modes and summarize some features of the singularity pattern of the HLG modes with varying angle parameter.

  5. Predicting modes of toxic action from chemical structure

    EPA Science Inventory

    Like many of the papers in the ET&C top 100 list, the development of the fathead minnow database and the assignment of modes of action to the 617 chemicals therein was the result of a comprehensive research effort by a multidisciplinary team of researchers with expertise in quant...

  6. Solution structure of the 45-residue MgATP-binding peptide of adenylate kinase as examined by 2-D NMR, FTIR, and CD spectroscopy.

    PubMed

    Fry, D C; Byler, D M; Susi, H; Brown, E M; Kuby, S A; Mildvan, A S

    1988-05-17

    The structure of a synthetic peptide corresponding to residues 1-45 of rabbit muscle adenylate kinase has been studied in aqueous solution by two-dimensional NMR, FTIR, and CD spectroscopy. This peptide, which binds MgATP and is believed to represent most of the MgATP-binding site of the enzyme [Fry, D.C., Kuby, S.A., & Mildvan, A.S. (1985) Biochemistry 24, 4680-4694], appears to maintain a conformation similar to that of residues 1-45 in the X-ray structure of intact porcine adenylate kinase [Sachsenheimer, W., & Schulz, G.E. (1977) J. Mol. Biol. 114, 23-26], with 42% of the residues of the peptide showing NOEs indicative of phi and psi angles corresponding to those found in the protein. The NMR studies suggest that the peptide is composed of two helical regions of residues 4-7 and 23-29, and three stretches of beta-strand at residues 8-15, 30-32, and 35-40, yielding an overall secondary structure consisting of 24% alpha-helix, 38% beta-structure, and 38% aperiodic. Although the resolution-enhanced amide I band of the peptide FTIR spectrum is broad and rather featureless, possibly due to disorder, it can be fit by using methods developed on well-characterized globular proteins. On this basis, the peptide consists of 35 +/- 10% beta-structure, 60 +/- 12% turns and aperiodic structure, and not more than 10% alpha-helix. The CD spectrum is best fit by assuming the presence of at most 13% alpha-helix in the peptide, 24 +/- 2% beta-structure, and 66 +/- 4% aperiodic. The inability of the high-frequency FTIR and CD methods to detect helices in the amount found by NMR may result from the short helical lengths as well as from static and dynamic disorder in the peptide. Upon binding of MgATP, numerous conformational changes in the backbone of the peptide are detected by NMR, with smaller alterations in the overall secondary structure as assessed by CD. Detailed assignments of resonances in the peptide spectrum and intermolecular NOEs between protons of bound MgATP and

  7. Finite difference time domain method for calculating the band structure of a 2D photonic crystal and simulating the lensing effect

    NASA Astrophysics Data System (ADS)

    Rafiee Dastjerdi, S.; Ghanaatshoar, M.

    2013-08-01

    A finite difference time domain method based on regular Yee's algorithm in an orthogonal coordinate system is utilized to calculate the band structure of a two-dimensional square-lattice photonic crystal comprising dielectric cylinders in air background and to simulate the image formation of mentioned structure incorporating the perfectly matched layer boundary condition. By analyzing the photonic band diagram of this system, we find that the frequency region of effective negative refraction exists in the second band in near-infrared domain. In this case, electromagnetic wave propagates with a negative phase velocity and the evanescent waves can be supported to perform higher image resolution.

  8. Modeling chemical interaction profiles: I. Spectral data-activity relationship and structure-activity relationship models for inhibitors and non-inhibitors of cytochrome P450 CYP3A4 and CYP2D6 isozymes.

    PubMed

    McPhail, Brooks; Tie, Yunfeng; Hong, Huixiao; Pearce, Bruce A; Schnackenberg, Laura K; Ge, Weigong; Valerio, Luis G; Fuscoe, James C; Tong, Weida; Buzatu, Dan A; Wilkes, Jon G; Fowler, Bruce A; Demchuk, Eugene; Beger, Richard D

    2012-03-15

    An interagency collaboration was established to model chemical interactions that may cause adverse health effects when an exposure to a mixture of chemicals occurs. Many of these chemicals--drugs, pesticides, and environmental pollutants--interact at the level of metabolic biotransformations mediated by cytochrome P450 (CYP) enzymes. In the present work, spectral data-activity relationship (SDAR) and structure-activity relationship (SAR) approaches were used to develop machine-learning classifiers of inhibitors and non-inhibitors of the CYP3A4 and CYP2D6 isozymes. The models were built upon 602 reference pharmaceutical compounds whose interactions have been deduced from clinical data, and 100 additional chemicals that were used to evaluate model performance in an external validation (EV) test. SDAR is an innovative modeling approach that relies on discriminant analysis applied to binned nuclear magnetic resonance (NMR) spectral descriptors. In the present work, both 1D ¹³C and 1D ¹⁵N-NMR spectra were used together in a novel implementation of the SDAR technique. It was found that increasing the binning size of 1D ¹³C-NMR and ¹⁵N-NMR spectra caused an increase in the tenfold cross-validation (CV) performance in terms of both the rate of correct classification and sensitivity. The results of SDAR modeling were verified using SAR. For SAR modeling, a decision forest approach involving from 6 to 17 Mold2 descriptors in a tree was used. Average rates of correct classification of SDAR and SAR models in a hundred CV tests were 60% and 61% for CYP3A4, and 62% and 70% for CYP2D6, respectively. The rates of correct classification of SDAR and SAR models in the EV test were 73% and 86% for CYP3A4, and 76% and 90% for CYP2D6, respectively. Thus, both SDAR and SAR methods demonstrated a comparable performance in modeling a large set of structurally diverse data. Based on unique NMR structural descriptors, the new SDAR modeling method complements the existing SAR

  9. Structural studies of an arabinan from the stems of Ephedra sinica by methylation analysis and 1D and 2D NMR spectroscopy.

    PubMed

    Xia, Yong-Gang; Liang, Jun; Yang, Bing-You; Wang, Qiu-Hong; Kuang, Hai-Xue

    2015-05-01

    Plant arabinan has important biological activity. In this study, a water-soluble arabinan (Mw∼6.15kDa) isolated from the stems of Ephedra sinica was found to consist of (1→5)-Araƒ, (1→3,5)-Araƒ, T-Araƒ, (1→3)-Araƒ and (1→2,5)-Araƒ residues at proportions of 10:2:3:2:1. A tentative structure was proposed by methylation analysis, nuclear magnetic resonance (NMR) spectroscopy ((1)H NMR, (13)C NMR, DEPT-135, (1)H-(1)H COSY, HSQC, HMBC and ROESY) and literature. The structure proposed includes a branched (1→5)-α-Araf backbone where branching occurs at the O-2 and O-3 positions of the residues with 7.7% and 15.4% of the 1,5-linked α-Araf substituted at the O-2 and O-3 positions. The presence of a branched structure was further observed by atomic force microscopy. This polymer was characterized as having a much longer linear (1→5)-α-Araf backbone as a repeating unit. In particular, the presence of α-Araf→3)-α-Araf-(1→3)-α-Araf-(1→ attached at the O-2 is a new finding. This study may facilitate a deeper understanding of structure-activity relationships of biological polysaccharides from the stems of E. sinica.

  10. CYP2D7 Sequence Variation Interferes with TaqMan CYP2D6*15 and *35 Genotyping

    PubMed Central

    Riffel, Amanda K.; Dehghani, Mehdi; Hartshorne, Toinette; Floyd, Kristen C.; Leeder, J. Steven; Rosenblatt, Kevin P.; Gaedigk, Andrea

    2016-01-01

    TaqMan™ genotyping assays are widely used to genotype CYP2D6, which encodes a major drug metabolizing enzyme. Assay design for CYP2D6 can be challenging owing to the presence of two pseudogenes, CYP2D7 and CYP2D8, structural and copy number variation and numerous single nucleotide polymorphisms (SNPs) some of which reflect the wild-type sequence of the CYP2D7 pseudogene. The aim of this study was to identify the mechanism causing false-positive CYP2D6*15 calls and remediate those by redesigning and validating alternative TaqMan genotype assays. Among 13,866 DNA samples genotyped by the CompanionDx® lab on the OpenArray platform, 70 samples were identified as heterozygotes for 137Tins, the key SNP of CYP2D6*15. However, only 15 samples were confirmed when tested with the Luminex xTAG CYP2D6 Kit and sequencing of CYP2D6-specific long range (XL)-PCR products. Genotype and gene resequencing of CYP2D6 and CYP2D7-specific XL-PCR products revealed a CC>GT dinucleotide SNP in exon 1 of CYP2D7 that reverts the sequence to CYP2D6 and allows a TaqMan assay PCR primer to bind. Because CYP2D7 also carries a Tins, a false-positive mutation signal is generated. This CYP2D7 SNP was also responsible for generating false-positive signals for rs769258 (CYP2D6*35) which is also located in exon 1. Although alternative CYP2D6*15 and *35 assays resolved the issue, we discovered a novel CYP2D6*15 subvariant in one sample that carries additional SNPs preventing detection with the alternate assay. The frequency of CYP2D6*15 was 0.1% in this ethnically diverse U.S. population sample. In addition, we also discovered linkage between the CYP2D7 CC>GT dinucleotide SNP and the 77G>A (rs28371696) SNP of CYP2D6*43. The frequency of this tentatively functional allele was 0.2%. Taken together, these findings emphasize that regardless of how careful genotyping assays are designed and evaluated before being commercially marketed, rare or unknown SNPs underneath primer and/or probe regions can impact

  11. CYP2D7 Sequence Variation Interferes with TaqMan CYP2D6 (*) 15 and (*) 35 Genotyping.

    PubMed

    Riffel, Amanda K; Dehghani, Mehdi; Hartshorne, Toinette; Floyd, Kristen C; Leeder, J Steven; Rosenblatt, Kevin P; Gaedigk, Andrea

    2015-01-01

    TaqMan™ genotyping assays are widely used to genotype CYP2D6, which encodes a major drug metabolizing enzyme. Assay design for CYP2D6 can be challenging owing to the presence of two pseudogenes, CYP2D7 and CYP2D8, structural and copy number variation and numerous single nucleotide polymorphisms (SNPs) some of which reflect the wild-type sequence of the CYP2D7 pseudogene. The aim of this study was to identify the mechanism causing false-positive CYP2D6 (*) 15 calls and remediate those by redesigning and validating alternative TaqMan genotype assays. Among 13,866 DNA samples genotyped by the CompanionDx® lab on the OpenArray platform, 70 samples were identified as heterozygotes for 137Tins, the key SNP of CYP2D6 (*) 15. However, only 15 samples were confirmed when tested with the Luminex xTAG CYP2D6 Kit and sequencing of CYP2D6-specific long range (XL)-PCR products. Genotype and gene resequencing of CYP2D6 and CYP2D7-specific XL-PCR products revealed a CC>GT dinucleotide SNP in exon 1 of CYP2D7 that reverts the sequence to CYP2D6 and allows a TaqMan assay PCR primer to bind. Because CYP2D7 also carries a Tins, a false-positive mutation signal is generated. This CYP2D7 SNP was also responsible for generating false-positive signals for rs769258 (CYP2D6 (*) 35) which is also located in exon 1. Although alternative CYP2D6 (*) 15 and (*) 35 assays resolved the issue, we discovered a novel CYP2D6 (*) 15 subvariant in one sample that carries additional SNPs preventing detection with the alternate assay. The frequency of CYP2D6 (*) 15 was 0.1% in this ethnically diverse U.S. population sample. In addition, we also discovered linkage between the CYP2D7 CC>GT dinucleotide SNP and the 77G>A (rs28371696) SNP of CYP2D6 (*) 43. The frequency of this tentatively functional allele was 0.2%. Taken together, these findings emphasize that regardless of how careful genotyping assays are designed and evaluated before being commercially marketed, rare or unknown SNPs underneath primer

  12. DYNA2D96. Explicit 2-D Hydrodynamic FEM Program

    SciTech Connect

    Whirley, R.G.

    1992-04-01

    DYNA2D is a vectorized, explicit, two-dimensional, axisymmetric and plane strain finite element program for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. DYNA2D contains 13 material models and 9 equations of state (EOS) to cover a wide range of material behavior. The material models implemented in all machine versions are: elastic, orthotropic elastic, kinematic/isotropic elastic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, rubber, high explosive burn, isotropic elastic-plastic, temperature-dependent elastic-plastic. The isotropic and temperature-dependent elastic-plastic models determine only the deviatoric stresses. Pressure is determined by one of 9 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, and tabulated.

  13. Anisotropic 2D Materials for Tunable Hyperbolic Plasmonics.

    PubMed

    Nemilentsau, Andrei; Low, Tony; Hanson, George

    2016-02-12

    Motivated by the recent emergence of a new class of anisotropic 2D materials, we examine their electromagnetic modes and demonstrate that a broad class of the materials can host highly directional hyperbolic plasmons. Their propagation direction can be manipulated on the spot by gate doping, enabling hyperbolic beam reflection, refraction, and bending. The realization of these natural 2D hyperbolic media opens up a new avenue in dynamic control of hyperbolic plasmons not possible in the 3D version.

  14. Structural determination of prunusins A and B, new C-alkylated flavonoids from Prunus domestica, by 1D and 2D NMR spectroscopy.

    PubMed

    Mahmood, Azhar; Fatima, Itrat; Kosar, Shaheen; Ahmed, Rehana; Malik, Abdul

    2010-02-01

    Prunusins A (1) and B (2), the new C-alkylated flavonoids, have been isolated from the seed kernels of Prunus domestica. Their structures were assigned from (1)H and (13)C nuclear magnetic resonating spectra, DEPT and by correlation spectroscopy, HMQC and HMBC experiments. 3, 5, 7, 4'-Tetrahydroxyflavone (3) and 3, 5, 7-trihydroxy-8, 4'-dimethoxyflavone (4) have also been reported from this species. Both compounds (1) and (2) showed significant antifungal activity against pathogenic fungus Trichophyton simmi.

  15. Integrated well log and 2-D seismic data interpretation to image the subsurface stratigraphy and structure in north-eastern Bornu (Chad) basin

    NASA Astrophysics Data System (ADS)

    Isyaku, Aminu A.; Rust, Derek; Teeuw, Richard; Whitworth, Malcolm

    2016-09-01

    Structural and stratigraphic mapping within the Bornu Basin in north east Nigeria was commonly carried out using traditional field geological methods. However, such traditional approaches remain inadequate in the semi-arid region characterised by topographically flat areas and lack of continuous bedrock outcrops that are mostly concealed beneath sand cover. Previous studies in the north-eastern part of the basin carried out using ditch cuttings from few wells and disconnected seismic data were largely inadequate and the resulting stratigraphic analyses were more often generalised. This paper presents an integrated structural and stratigraphic study of the basin using combined subsurface geophysical datasets. A Combined Log Pattern (CLP) method is a well log analysis, which utilises various well log data including gamma ray, resistivity, bulk density and sonic logs to identify lithology and stratigraphic boundaries of subsurface formations. This method is applied to constrain the subsurface stratigraphy of the north-eastern part of the Bornu Basin bordering the Lake Chad. In addition to qualitative combined well log analysis, the time-depth relationship of the sonic log and seismic data was quantitatively determined by tying a well with an intersecting seismic section to validate the stratigraphic facies horizons identified. Four well log facies and their environments of deposition were characterised from the combined well log analysis of the different log types. It is discovered that the Cretaceous basement structural features controlled the deposition of overlying formations in the basin. Without intact core data, the shallower wells were discovered to have bottomed over subsurface horst features while deeper wells penetrated into the basal facies contained mainly within the grabens. Main subsurface structural lineaments in the area include NW-SE, NE-SW and NNW-SSE trending faults, which mainly formed the horst and graben features. Some stratigraphic formations

  16. Magnetic structure and domain conversion of the quasi-2D frustrated antiferromagnet CuCrO{sub 2} probed by NMR

    SciTech Connect

    Sakhratov, Yu. A.; Svistov, L. E.; Kuhns, P. L.; Zhou, H. D.; Reyes, A. P.

    2014-11-15

    We have carried out {sup 63,65}Cu NMR spectra measurements in a magnetic field up to about 15.5 T on a single crystal of the multiferroic triangular-lattice antiferromagnet CuCrO{sub 2}. The measurements were performed for perpendicular and parallel orientations of the magnetic field with respect to the c axis of the crystal, and the detailed angle dependence of the spectra on the magnetic field direction in the ab plane was studied. The shape of the spectra can be well described in the model of spiral spin structure proposed by recent neutron diffraction experiments. When the field is rotated perpendicular to the crystal c axis, we observed, directly for the first time, a remarkable reorientation of the spin plane simultaneous with rotation of the incommensurate wavevector, by quantitatively deducing the conversion of the energetically less favorable domain to a more favorable one. At high enough fields parallel to the c axis, the data are consistent with either a field-induced commensurate spiral magnetic structure or an incommensurate spiral magnetic structure with a disorder in the c direction, suggesting that high fields may have influence on interplanar ordering.

  17. Two new Cu(ii) and La(iii) 2D coordination polymers, synthesis and in situ structural analysis by X-ray diffraction.

    PubMed

    Lundvall, F; Wragg, D S; Dietzel, P D C; Fjellvåg, H

    2016-08-01

    Two new coordination polymers were synthesized solvothermally using 4,4'-dimethoxy-3,3'-biphenyldicarboxylic acid (H2dmbpdc), and di- and trivalent metal salts (Cu(NO3)2·2.5H2O and La(NO3)3·6H2O). Their structures were determined by single-crystal X-ray diffraction analysis, and their thermal stability was evaluated by thermogravimetric analysis. The copper compound Cu(dmbpdc)(DMF; N,N-dimethylformamide), CPO-71-Cu, is based on the well known copper acetate paddlewheel secondary building unit. The asymmetric unit comprises one copper cation with one DMF molecule and one linker molecule coordinated. The lanthanum compound La2(dmbpdc)3(DMF)(H2O)3, CPO-72-La, is formed from a dimer of nine-coordinate, edge sharing lanthanum cations. To this dimer, three water molecules and one DMF molecule are coordinated in an ordered fashion. In addition, the asymmetric unit contains three crystallographically unique linker molecules. Both CPO-71-Cu and CPO-72-La form two-dimensional layered structures, and topological analyses reveal sql topologies with point symbol 4(4)·6(2) and vertex symbol 4·4·4·4·6(2)·6(2). The thermal behavior of CPO-71-Cu was investigated in an in situ structural analysis by variable temperature powder- and single-crystal X-ray diffraction. PMID:27469613

  18. Component mode synthesis approach for quantum mechanical electrostatic and transport analysis of nanoscale structures and devices

    NASA Astrophysics Data System (ADS)

    Gao, Zhe

    As the dimensions of commonly used semiconductor devices have shrunk into nanometer regime, it is recognized that the influence of quantum effects on their electrostatic and transport properties cannot be ignored. In the past few decades, various computational models and approaches have been developed to analyze these properties in nanostructures and devices. Among these computational models, the Schrodinger-Poisson model has been widely adopted for quantum mechanical electrostatic and transport analysis of nanostructures and devices such as quantum wires, metal--oxide--semiconductor field effect transistors (MOSFETs) and nanoelectromechanical systems (NEMS). The numerical results allow for evaluations of the electrical properties such as charge concentration and potential profile in these structures. The emergence of MOSFETs with multiple gates, such as Trigates, FinFETs and Pi-gates, offers a superior electrostatic control of devices by the gates, which can be therefore used to reduce the short channel effects within those devices. Full 2-D electrostatic and transport analysis enables a better understanding of the scalability of devices, geometric effects on the potential and charge distribution, and transport characteristics of the transistors. The Schrodinger-Poisson model is attractive due to its simplicity and straightforward implementation by using standard numerical methods. However, as it is required to solve a generalized eigenvalue problem generated from the discretization of the Schrodinger equation, the computational cost of the analysis increases quickly when the system's degrees of freedom (DOFs) increase. For this reason, techniques that enable an efficient solution of discretized Schrodinger equation in multidimensional domains are desirable. In this work, we seek to accelerate the numerical solution of the Schrodinger equation by using a component mode synthesis (CMS) approach. In the CMS approach, a nanostructure is divided into a set of

  19. Analyses and tests of the B-1 aircraft structural mode control system

    NASA Technical Reports Server (NTRS)

    Wykes, J. H.; Byar, T. R.; Macmiller, C. J.; Greek, D. C.

    1980-01-01

    Analyses and flight tests of the B-1 structural mode control system (SMCS) are presented. Improvements in the total dynamic response of a flexible aircraft and the benefits to ride qualities, handling qualities, crew efficiency, and reduced dynamic loads on the primary structures, were investigated. The effectiveness and the performance of the SMCS, which uses small aerodynamic surfaces at the vehicle nose to provide damping to the structural modes, were evaluated.

  20. 2D electron cyclotron emission imaging at ASDEX Upgrade (invited)

    SciTech Connect

    Classen, I. G. J.; Boom, J. E.; Vries, P. C. de; Suttrop, W.; Schmid, E.; Garcia-Munoz, M.; Schneider, P. A.; Tobias, B.; Domier, C. W.; Luhmann, N. C. Jr.; Donne, A. J. H.; Jaspers, R. J. E.; Park, H. K.; Munsat, T.

    2010-10-15

    The newly installed electron cyclotron emission imaging diagnostic on ASDEX Upgrade provides measurements of the 2D electron temperature dynamics with high spatial and temporal resolution. An overview of the technical and experimental properties of the system is presented. These properties are illustrated by the measurements of the edge localized mode and the reversed shear Alfven eigenmode, showing both the advantage of having a two-dimensional (2D) measurement, as well as some of the limitations of electron cyclotron emission measurements. Furthermore, the application of singular value decomposition as a powerful tool for analyzing and filtering 2D data is presented.

  1. Cornered Quadtrees/Octrees and Multiple Gateways Between Each Two Nodes; A Structure for Path Planning in 2D and 3D Environments

    NASA Astrophysics Data System (ADS)

    Namdari, Mohammad Hasan; Hejazi, Seyed Reza; Palhang, Maziar

    2016-06-01

    In this paper, modified versions of quadtree/octree, as structures used in path planning, are proposed which we call them cornered quadtree/octree. Also a new method of creating paths in quadtrees/octrees, once quadrants/octants to be passed are determined, is proposed both to improve traveled distance and path smoothness. In proposed modified versions of quadtree/octree, four corner cells of quadrants and eight corner voxels of octants are also considered as nodes of the graph to be searched for finding the shortest path. This causes better quadrant/octant selection during graph search relative to simple quadtrees and octrees. On the other hand, after that all quadrants/octants are determined, multiple gateways are nominated between each two selected nodes and path is constructed by passing through the gateway which its selection leads in shorter and smoother path. Proposed structures in this paper alongside the utilized path construction approach, creates better paths in terms of path length than those created if simple trees are used, somehow equal to the quality of the achieved paths by framed trees, meanwhile interestingly, consumed time and memory in our proposed method are closer to the used time and memory if simple trees are used.

  2. Use of the 'Precessions' process for prepolishing and correcting 2D & 2(1/2)D form.

    PubMed

    Walker, David D; Freeman, Richard; Morton, Roger; McCavana, Gerry; Beaucamp, Anthony

    2006-11-27

    The Precessions process polishes complex surfaces from the ground state preserving the ground-in form, and subsequently rectifies measured form errors. Our first paper introduced the technology and focused on the novel tooling. In this paper we describe the unique CNC machine tools and how they operate in polishing and correcting form. Experimental results demonstrate both the '2D' and '2(1/2)D' form-correction modes, as applied to aspheres with rotationally-symmetric target-form.

  3. Synthesis, crystal structure of α-Keggin heteropolymolybdates with pyridine-2,6-dicarboxylate based frameworks, and associated RhB photocatalytic degradation and 2D-IR COS tests.

    PubMed

    Chen, Xiang-yi; Chen, Yi-ping; Xia, Ze-min; Hu, Heng-bin; Sun, Yan-qiong; Huang, Wei-yuan

    2012-09-01

    Three α-Keggin heteropolymolybdates with the formula [(C(5)H(4)NH)COOH](3)[PMo(12)O(40)] 1, {[Sm(H(2)O)(4)(pdc)](3)}{[Sm(H(2)O)(3)(pdc)]}[SiMo(12)O(40)]·3H(2)O 2 and {[La(H(2)O)(4)(pdc)](4)}[PMo(12)O(40)]F 3 (H(2)pdc = pyridine-2,6-dicarboxylate), have been synthesized under hydrothermal condition and characterized by single crystal X-ray diffraction analyses, elemental analyses, inductively coupled plasma atomic emission spectroscopy (ICP-AES), IR, thermal gravimetric analyses, thermal infrared spectrum analyses and powder X-ray diffraction (PXRD) analyses. Single crystal X-ray diffraction indicates all three compounds comprise ball-shaped Keggin type [XMo(12)O(40)](n-) polyoxometalates (POMs) (n = 3, X = P; n = 4, X = Si, respectively) with different types of carboxylic ligands derived from H(2)pdc, and these cluster anions are isostructural. In order to explore structural characteristics, Rhodamine B photocatalytic (RhB) degradation and two-dimensional infrared correlation spectroscopy (2D-IR COS) tests, are investigated for 1, 2 and 3. In RhB degradation, all compounds show good photocatalytic activity. For 1, the activity mainly comes from POMs. While in 2 and 3, POMs' photocatalytic activity is enhanced by the Ln(iii)-pdc metal-organic frameworks. Structural properties like POM's stability and magnetic sensitivity are discussed by 2D-IR COS under thermal/magnetic perturbations.

  4. Observation of the hyperfine structure of the {sup 2}S{sub 1/2}-{sup 2}D{sub 5/2} transition in {sup 87}Sr{sup +}

    SciTech Connect

    Barwood, G.P.; Gao, K.; Gill, P.; Huang, G.; Klein, H.A.

    2003-01-01

    The hyperfine structure of the {sup 2}S{sub 1/2}-{sup 2}D{sub 5/2} quadrupole transition at 674 nm in {sup 87}Sr{sup +} has been observed. The ion was confined in a Paul trap and cooled using laser radiation at 422 and 1092 nm. The quadrupole transition was observed by monitoring quantum jumps in the 422-nm fluorescence. The odd isotope of strontium has 'clock' transitions independent of the first-order Zeeman shift and the {sup 2}D{sub 5/2} state hyperfine structure constants have been determined as A{sub D{sub 5/2}}=2.1743(14) MHz and B{sub D{sub 5/2}}=49.11(6) MHz. Standard uncertainties have been added in parentheses. These values allow the second-order Zeeman shifts to be calculated. The {sup 88}Sr{sup +}-{sup 87}Sr{sup +} isotope shift for the 674-nm quadrupole transition has been measured to be 247.99(4) MHz.

  5. Numerical models of diapiric structures: comparison of the 2D finite deformation field between Rayleigh-Taylor like and down-built like diapirs

    NASA Astrophysics Data System (ADS)

    Fuchs, Lukas; Schmeling, Harro; Koyi, Hemin

    2013-04-01

    Magmatic and salt diapirs are common structures in different tectonic regimes. Salt diapirs can act as possible hydrocarbon traps and, moreover, they could be used as repositories for nuclear waste disposal. Understanding the evolution and the dynamics of diapirs as well as their driving mechanisms has fundamental and applied significance. In general, salt diapirs seem to be driven by differential loading of sediments creating an uneven load that drives the salt from high to low pressure areas, e.g. a down-built diapir. Magmatic diapirs, instead, seem to be driven by buoyancy where lighter material rises vertically through a heavier overburden, i.e. a classical Rayleigh-Taylor instability [RTI]. These different driving mechanisms and dynamics strongly govern the internal deformation of the diapirs. In this study, we use a two-dimensional finite difference code (FDCON) in combination with a marker and cell method to calculate the finite deformation within diapiric structures. Thereby, we distinguish between the two different driving mechanisms, i.e. the differential loading and the buoyancy. We calculate the different finite deformation patterns during the evolution of RTI's and down-built diapirs for different viscosity ratios m = -?buoyant- ?overburden. The deformation pattern in the buoyant layer shows similarities for both diapiric structures, like high shear deformation at the bottom, a high finite deformation within the middle of the stem, and an increasing maximum finite deformation for a decreasing m. However, the strain partitioning between the overburden and the source layer is different within down-built diapirs compared to the RTI's, even for down-built diapirs with m = 1. Thus a higher amount of the total strain induced by down-building is concentrated within the buoyant layer. Moreover, in the case of viscosity ratios of m = 0.1 or 1 the sinking overburden units create an internal rotation within the diapiric bulb. This rotation depends indirectly on

  6. 2D to 3D conversion implemented in different hardware

    NASA Astrophysics Data System (ADS)

    Ramos-Diaz, Eduardo; Gonzalez-Huitron, Victor; Ponomaryov, Volodymyr I.; Hernandez-Fragoso, Araceli

    2015-02-01

    Conversion of available 2D data for release in 3D content is a hot topic for providers and for success of the 3D applications, in general. It naturally completely relies on virtual view synthesis of a second view given by original 2D video. Disparity map (DM) estimation is a central task in 3D generation but still follows a very difficult problem for rendering novel images precisely. There exist different approaches in DM reconstruction, among them manually and semiautomatic methods that can produce high quality DMs but they demonstrate hard time consuming and are computationally expensive. In this paper, several hardware implementations of designed frameworks for an automatic 3D color video generation based on 2D real video sequence are proposed. The novel framework includes simultaneous processing of stereo pairs using the following blocks: CIE L*a*b* color space conversions, stereo matching via pyramidal scheme, color segmentation by k-means on an a*b* color plane, and adaptive post-filtering, DM estimation using stereo matching between left and right images (or neighboring frames in a video), adaptive post-filtering, and finally, the anaglyph 3D scene generation. Novel technique has been implemented on DSP TMS320DM648, Matlab's Simulink module over a PC with Windows 7, and using graphic card (NVIDIA Quadro K2000) demonstrating that the proposed approach can be applied in real-time processing mode. The time values needed, mean Similarity Structural Index Measure (SSIM) and Bad Matching Pixels (B) values for different hardware implementations (GPU, Single CPU, and DSP) are exposed in this paper.

  7. Layered (2-D) Structure of [Ru2(O2CMe)4]2[Ni(CN)4] Determined via Rietveld Refinement of Synchrotron Powder Diffraction Data

    SciTech Connect

    J Her; P Stephens; B Kennon; C Liu; J Miller

    2011-12-31

    Reaction of [Ru{sub 2}(O{sub 2}CMe){sub 4}]Cl and K{sub 2}[Ni(CN){sub 4}] forms [Ru{sub 2}(O{sub 2}CMe){sub 4}]{sub 2}[Ni(CN){sub 4}] with the targeted layered structure possessing Ru-N{triple_bond}C-Ni linkages, albeit strained, with Ru-N{triple_bond}C and Ni-C{triple_bond}N angles in the range of 147-167{sup o}. The magnetic properties of [Ru{sub 2}(O{sub 2}CMe){sub 4}]{sub 2}[Ni(CN){sub 4}] can be fit to a zero-field splitting model with D/k{sub B} = 95 K (66 cm{sup -1}).

  8. MOSS2D V1

    2001-01-31

    This software reduces the data from two-dimensional kSA MOS program, k-Space Associates, Ann Arbor, MI. Initial MOS data is recorded without headers in 38 columns, with one row of data per acquisition per lase beam tracked. The final MOSS 2d data file is reduced, graphed, and saved in a tab-delimited column format with headers that can be plotted in any graphing software.

  9. Mode shape combination in a two-dimensional vibration energy harvester through mass loading structural modification

    NASA Astrophysics Data System (ADS)

    Sharpes, Nathan; Abdelkefi, Abdessattar; Abdelmoula, Hichem; Kumar, Prashant; Adler, Jan; Priya, Shashank

    2016-07-01

    Mode shapes in the design of mechanical energy harvesters, as a means of performance increase, have been largely overlooked. Currently, the vast majority of energy harvester designs employ some variation of a single-degree-of-freedom cantilever, and the mode shapes of such beams are well known. This is especially true for the first bending mode, which is almost exclusively the chosen vibration mode for energy harvesting. Two-dimensional beam shapes (those which curve, meander, spiral, etc., in a plane) have recently gained research interest, as they offer freedom to modify the vibration characteristics of the harvester beam for achieving higher power density. In this study, the second bending mode shape of the "Elephant" two-dimensional beam shape is examined, and its interaction with the first bending mode is evaluated. A combinatory mode shape created by using mass loading structural modification to lower the second bending modal frequency was found to interact with the first bending mode. This is possible since the first two bending modes do not share common areas of displacement. The combined mode shape is shown to produce the most power of any of the considered mode shapes.

  10. Temperature dependence of the soft mode for structural phase transitions in highly anisotropic systems

    SciTech Connect

    Bishop, A.R.; Kerr, W.C.

    1986-01-01

    It is shown that describing the dynamics of structural phase transition in highly anisotropic systems requires the introduction of another characteristic temperature is addition to the transition temperature. This soft-mode temperature is identified with the minimum of the soft-mode frequency and results from the appearance of the 1-d soliton propagation along the chains. 1 ref., 3 figs.

  11. Structural and chemical basis for enhanced affinity and potency for a large series of estrogen receptor ligands: 2D and 3D QSAR studies.

    PubMed

    Salum, Lívia de B; Polikarpov, Igor; Andricopulo, Adriano D

    2007-09-01

    The estrogen receptor (ER) is an important drug target for the development of novel therapeutic agents for the treatment of breast cancer. Progress towards the design of more potent and selective ER modulators requires the optimization of multiple ligand-receptor interactions. Comparative molecular field analyses (CoMFA) and hologram quantitative structure-activity relationships (HQSAR) were conducted on a large set of ERalpha modulators. Two training sets containing either 127 or 69 compounds were used to generate QSAR models for in vitro binding affinity and potency, respectively. Significant correlation coefficients (affinity models, CoMFA, r(2)=0.93 and q(2)=0.79; HQSAR, r(2)=0.92 and q(2)=0.71; potency models, CoMFA, r(2)=0.94 and q(2)=0.72; HQSAR, r(2)=0.92 and q(2)=0.74) were obtained, indicating the potential of the models for untested compounds. The generated models were validated using external test sets, and the predicted values were in good agreement with the experimental results. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel ERalpha modulators having improved affinity and potency.

  12. Engineering the Electronic Structure of 2D WS2 Nanosheets Using Co Incorporation as Cox W(1- x ) S2 for Conspicuously Enhanced Hydrogen Generation.

    PubMed

    Shifa, Tofik Ahmed; Wang, Fengmei; Liu, Kaili; Xu, Kai; Wang, Zhenxing; Zhan, Xueying; Jiang, Chao; He, Jun

    2016-07-01

    Transition metal dichalcogenides (TMDs), as one of potential electrocatalysts for hydrogen evolution reaction (HER), have been extensively studied. Such TMD-based ternary materials are believed to engender optimization of hydrogen adsorption free energy to thermoneutral value. Theoretically, cobalt is predicted to actively promote the catalytic activity of WS2 . However, experimentally it requires systematic approach to form Cox W(1- x ) S2 without any concomitant side phases that are detrimental for the intended purpose. This study reports a rational method to synthesize pure ternary Cox W(1- x ) S2 nanosheets for efficiently catalyzing HER. Benefiting from the modification in the electronic structure, the resultant material requires overpotential of 121 mV versus reversible hydrogen electrode (RHE) to achieve current density of 10 mA cm(-2) and shows Tafel slope of 67 mV dec(-1) . Furthermore, negligible loss of activity is observed over continues electrolysis of up to 2 h demonstrating its fair stability. The finding provides noticeable experimental support for other computational reports and paves the way for further works in the area of HER catalysis based on ternary materials. PMID:27322598

  13. Stochastic Inversion of 2D Magnetotelluric Data

    SciTech Connect

    Chen, Jinsong

    2010-07-01

    The algorithm is developed to invert 2D magnetotelluric (MT) data based on sharp boundary parametrization using a Bayesian framework. Within the algorithm, we consider the locations and the resistivity of regions formed by the interfaces are as unknowns. We use a parallel, adaptive finite-element algorithm to forward simulate frequency-domain MT responses of 2D conductivity structure. Those unknown parameters are spatially correlated and are described by a geostatistical model. The joint posterior probability distribution function is explored by Markov Chain Monte Carlo (MCMC) sampling methods. The developed stochastic model is effective for estimating the interface locations and resistivity. Most importantly, it provides details uncertainty information on each unknown parameter. Hardware requirements: PC, Supercomputer, Multi-platform, Workstation; Software requirements C and Fortan; Operation Systems/version is Linux/Unix or Windows

  14. Stochastic Inversion of 2D Magnetotelluric Data

    2010-07-01

    The algorithm is developed to invert 2D magnetotelluric (MT) data based on sharp boundary parametrization using a Bayesian framework. Within the algorithm, we consider the locations and the resistivity of regions formed by the interfaces are as unknowns. We use a parallel, adaptive finite-element algorithm to forward simulate frequency-domain MT responses of 2D conductivity structure. Those unknown parameters are spatially correlated and are described by a geostatistical model. The joint posterior probability distribution function ismore » explored by Markov Chain Monte Carlo (MCMC) sampling methods. The developed stochastic model is effective for estimating the interface locations and resistivity. Most importantly, it provides details uncertainty information on each unknown parameter. Hardware requirements: PC, Supercomputer, Multi-platform, Workstation; Software requirements C and Fortan; Operation Systems/version is Linux/Unix or Windows« less

  15. Super-radiant mode in InAs—monolayer–based Bragg structures

    PubMed Central

    Pozina, G.; Kaliteevski, M. A.; Nikitina, E. V.; Denisov, D. V.; Polyakov, N. K.; Pirogov, E. V.; Goray, L. I.; Gubaydullin, A. R.; Ivanov, K. A.; Kaliteevskaya, N. A.; Egorov, A. Yu.; Clark, S. J.

    2015-01-01

    We report direct experimental evidence of the collective super-radiant mode in Bragg structure containing 60 InAs monolayer-based quantum wells (QWs) periodically arranged in GaAs matrix. Time-resolved photoluminescence measurements reveal an appearance of the additional super-radiant mode, originated from coherent collective interaction of QWs. This mode demonstrates a super-linear dependence of the intensity and radiative decay rate on the excitation power. The super-radiant mode is not manifested in the case if only a small number of QWs is excited. PMID:26456523

  16. A search for p-mode oscillations of Jupiter - Serendipitous observations of nonacoustic thermal wave structure

    NASA Technical Reports Server (NTRS)

    Deming, Drake; Mumma, Michael J.; Espenak, Fred; Jennings, Donald E.; Kostiuk, Theodor; Wiedemann, Gunter

    1989-01-01

    Frequencies for the p-mode oscillations of Jupiter have been determined, and infrared brightness temperature fluctuations are used to search for the modes. Measurements of the infrared intensity of the Jovian disk were obtained in a broad bandwidth using a 20-element linear array. No p-mode oscillations were observed at the 0.07-K level in the 8-13-micron brightness temperature. The results suggest that Jovian p modes are not likely to have observable amplitudes. A prominent nonacoustic wave-like structure in the 8-13-micron brightness temperature is found both at 20 deg N and at the equator.

  17. A search for p-mode oscillations of Jupiter - Serendipitous observations of nonacoustic thermal wave structure

    NASA Astrophysics Data System (ADS)

    Deming, D.; Mumma, M. J.; Espenak, F.; Jennings, D. E.; Kostiuk, T.; Wiedemann, G.; Loewenstein, R.; Piscitelli, J.

    1989-08-01

    Frequencies for the p-mode oscillations of Jupiter have been determined, and infrared brightness temperature fluctuations are used to search for the modes. Measurements of the infrared intensity of the Jovian disk were obtained in a broad bandwidth using a 20-element linear array. No p-mode oscillations were observed at the 0.07-K level in the 8-13-micron brightness temperature. The results suggest that Jovian p modes are not likely to have observable amplitudes. A prominent nonacoustic wave-like structure in the 8-13-micron brightness temperature is found both at 20 deg N and at the equator.

  18. Temperature dependent structural variation from 2D supramolecular network to 3D interpenetrated metal–organic framework: In situ cleavage of S–S and C–S bonds

    SciTech Connect

    Ugale, Bharat; Singh, Divyendu; Nagaraja, C.M.

    2015-03-15

    Two new Zn(II)–organic compounds, [Zn(muco)(dbds){sub 2}(H{sub 2}O){sub 2}] (1) and [Zn(muco)(dbs)] (2) (where, muco=trans, trans-muconate dianion, dbds=4,4′-dipyridyldisulfide and dbs=4,4′-dipyridylsulfide) have been synthesized from same precursors but at two different temperatures. Both the compounds have been characterized by single-crystal X-ray diffraction, powder X-ray diffraction, elemental analysis, IR spectroscopy, thermal analysis and photoluminescence studies. Compound 1 prepared at room temperature possesses a molecular structure extended to 2D supramolecular network through (H–O…H) hydrogen-bonding interactions. Compound 2, obtained at high temperature (100 °C) shows a 3-fold interpenetrating 3D framework constituted by an in situ generated dbs linker by the cleavage of S–S and C–S bonds of dbds linker. Thus, the influence of reaction temperature on the formation of two structural phases has been demonstrated. Both 1 and 2 exhibit ligand based luminescence emission owing to n→π⁎ and π→π⁎ transitions and also high thermal stabilities. - Graphical abstract: The influence of temperature on the formation of two structural phases, a 2D supramolecular network and a 3D 3-fold interpenetrating framework has been demonstrated and their luminescence emission is measured. - Highlights: • Two new Zn(II)–organic compounds were synthesized by tuning reaction temperatures. • Temperature induced in situ generation of dbs linker has been observed. • The compounds exhibit high thermal stability and luminescence emission properties. • The effect of temperature on structure, dimension and topology has been presented.

  19. Roton Excitations and the Fluid-Solid Phase Transition in Superfluid 2D Yukawa Bosons

    NASA Astrophysics Data System (ADS)

    Molinelli, S.; Galli, D. E.; Reatto, L.; Motta, M.

    2016-10-01

    We compute several ground-state properties and the dynamical structure factor of a zero-temperature system of Bosons interacting with the 2D screened Coulomb (2D-SC) potential. We resort to the exact shadow path integral ground state (SPIGS) quantum Monte Carlo method to compute the imaginary-time correlation function of the model, and to the genetic algorithm via falsification of theories (GIFT) to retrieve the dynamical structure factor. We provide a detailed comparison of ground-state properties and collective excitations of 2D-SC and ^4He atoms. The roton energy of the 2D-SC system is an increasing function of density, and not a decreasing one as in ^4He. This result is in contrast with the view that the roton is the soft mode of the fluid-solid transition. We uncover a remarkable quasi-universality of backflow and of other properties when expressed in terms of the amount of short-range order as quantified by the height of the first peak of the static structure factor.

  20. Roton Excitations and the Fluid-Solid Phase Transition in Superfluid 2D Yukawa Bosons

    NASA Astrophysics Data System (ADS)

    Molinelli, S.; Galli, D. E.; Reatto, L.; Motta, M.

    2016-05-01

    We compute several ground-state properties and the dynamical structure factor of a zero-temperature system of Bosons interacting with the 2D screened Coulomb (2D-SC) potential. We resort to the exact shadow path integral ground state (SPIGS) quantum Monte Carlo method to compute the imaginary-time correlation function of the model, and to the genetic algorithm via falsification of theories (GIFT) to retrieve the dynamical structure factor. We provide a detailed comparison of ground-state properties and collective excitations of 2D-SC and ^4 He atoms. The roton energy of the 2D-SC system is an increasing function of density, and not a decreasing one as in ^4 He. This result is in contrast with the view that the roton is the soft mode of the fluid-solid transition. We uncover a remarkable quasi-universality of backflow and of other properties when expressed in terms of the amount of short-range order as quantified by the height of the first peak of the static structure factor.

  1. Nonlinear interface optical switch structure for dual mode switching revisited

    NASA Astrophysics Data System (ADS)

    Bussjager, Rebecca J.; Osman, Joseph M.; Chaiken, Joseph

    1998-07-01

    There is a need for devices which will allow integration of photonic/optical computing subsystems into electronic computing architectures. This presentation reviews the nonlinear interface optical switch (NIOS) concept and then describes a new effect, the erasable optical memory (EOM) effect. We evaluate an extension of the NIOS device to allow simultaneous optical/electronic, i.e. dual mode, switching of light utilizing the EOM effect. Specific devices involve the fabrication of thin film tungsten (VI) oxide (WO3) and tungsten (V) oxide (W2O5) on the hypotenuse of glass (BK-7), fused silica (SiO2) and zinc selenide (ZnSe) right angle prisms. Chemical reactions and temporal response tests were performed and are discussed.

  2. Global Failure Modes in High Temperature Composite Structures

    NASA Technical Reports Server (NTRS)

    Knauss, W. G.

    1998-01-01

    Composite materials have been considered for many years as the major advance in the construction of energy efficient aerospace structures. Notable advances have been made in understanding the special design considerations that set composites apart from the usual "isotropic" engineering materials such as the metals. As a result, a number of significant engineering designs have been accomplished. However, one shortcoming of the currently favored composites is their relatively unforgiving behavior with respect to failure (brittleness) under seemingly mild impact conditions and large efforts are underway to rectify that situation, much along the lines of introducing thermoplastic matrix materials. Because of their relatively more pronounced (thermo) viscoelastic behavior these materials respond with "toughness" in fracture situations. From the point of view of applications requiring material strength, this property is highly desirable. This feature impacts several important and distinct engineering problems which have been' considered under this grant and cover the 1) effect of impact damage on structural (buckling) stability of composite panels, the 2) effect of time dependence on the progression of buckling instabilities, and the 3) evolution of damage and fracture at generic thickness discontinuities in structures. The latter topic has serious implications for structural stability problems (buckling failure in reinforced shell structures) as well as failure progression in stringer-reinforced shell structures. This grant has dealt with these issues. Polymer "toughness" is usually associated with uncrosslinked or thermo-plastic polymers. But, by comparison with their thermoset counterparts they tend to exhibit more pronounced time dependent material behavior; also, that time dependence can occur at lower temperatures which places restriction in the high temperature use of these "newer and tougher" materials that are not quite so serious with the thermoset matrix

  3. Center mode of a doubly resonant optical periodic structure

    NASA Astrophysics Data System (ADS)

    Alagappan, G.; Png, C. E.

    2016-07-01

    An optical periodic structure with a single spatial resonance exhibits a stopband. When a second spatial resonance very close to the first one is added, the resulting doubly resonant structure exhibits a Gaussian enveloped, high quality factor transmission state right at the center of the original stopband. Using a slowly varying envelope approximation, we describe the optical characteristics of this transmission state analytically. The transmission state exists despite an optical structure of low refractive index contrast, and has potential applications in nano-optics, and photonics.

  4. Mode structure in an optically pumped D sub 2 O far-infrared ring laser

    SciTech Connect

    Yuan, D.C. ); Soumagne, G.; Siegrist, M.R. )

    1990-02-01

    The mode structures in an optically pumped D {sub 2} O far-infrared ring laser and a corresponding linear resonator are compared in this paper. While single-mode operation can be obtained over the whole useful pressure range in the ring structure, this is only possible at pressures greater than 8 torr in the linear resonator case. A numerical model predicts quite well the pulse shape, pressure dependence, and influence of the resonator quality in the ring cavity.

  5. The effect of small-scale structure on normal mode frequencies and global inversions

    NASA Astrophysics Data System (ADS)

    Snieder, Roel; Beckers, Jos; Neele, Filip

    1991-01-01

    A model of all the subduction zones and spreading ridges of the earth's upper mantle is used for the purpose of computing normal-mode frequency shifts for an earth model that contains significant small-scale structure. The model is detailed, and a short outline of the employed scattering theory is given. The normal-mode frequency shifts are shown, and inversions for a global earth model using the synthetic normal-mode frequency shifts are presented. The earth model in this inversion is presented as a truncated series of spherical harmonics, and a comparison is made with the true projection of structure on the same low-order spherical harmonics.

  6. Structure, mechanics, and binding mode heterogeneity of LEDGF/p75-DNA nucleoprotein complexes revealed by scanning force microscopy

    NASA Astrophysics Data System (ADS)

    Vanderlinden, Willem; Lipfert, Jan; Demeulemeester, Jonas; Debyser, Zeger; de Feyter, Steven

    2014-04-01

    LEDGF/p75 is a transcriptional coactivator implicated in the pathogenesis of AIDS and leukemia. In these contexts, LEDGF/p75 acts as a cofactor by tethering protein cargo to transcriptionally active regions in the human genome. Our study - based on scanning force microscopy (SFM) imaging - is the first to provide structural information on the interaction of LEDGF/p75 with DNA. Two novel approaches that allow obtaining insights into the DNA conformation inside nucleoprotein complexes revealed (1) that LEDGF/p75 can bind at least in three different binding modes, (2) how DNA topology and protein dimerization affect these binding modes, and (3) geometrical and mechanical aspects of the nucleoprotein complexes. These structural and mechanical details will help us to better understand the cellular mechanisms of LEDGF/p75 as a transcriptional coactivator and as a cofactor in disease.LEDGF/p75 is a transcriptional coactivator implicated in the pathogenesis of AIDS and leukemia. In these contexts, LEDGF/p75 acts as a cofactor by tethering protein cargo to transcriptionally active regions in the human genome. Our study - based on scanning force microscopy (SFM) imaging - is the first to provide structural information on the interaction of LEDGF/p75 with DNA. Two novel approaches that allow obtaining insights into the DNA conformation inside nucleoprotein complexes revealed (1) that LEDGF/p75 can bind at least in three different binding modes, (2) how DNA topology and protein dimerization affect these binding modes, and (3) geometrical and mechanical aspects of the nucleoprotein complexes. These structural and mechanical details will help us to better understand the cellular mechanisms of LEDGF/p75 as a transcriptional coactivator and as a cofactor in disease. Electronic supplementary information (ESI) available: SFM topographs of phage lambda DNA in situ, in the absence and presence of LEDGF/p75; model-independent tests for DNA chain equilibration in 2D; SFM topographs of

  7. Mode shape reconstruction of an impulse excited structure using continuous scanning laser Doppler vibrometer and empirical mode decomposition.

    PubMed

    Kyong, Yongsoo; Kim, Daesung; Dayou, Jedol; Park, Kyihwan; Wang, Semyung

    2008-07-01

    For vibration testing, discrete types of scanning laser Doppler vibrometer (SLDV) have been developed and have proven to be very useful. For complex structures, however, SLDV takes considerable time to scan the surface of structures and require large amounts of data storage. To overcome these problems, a continuous scan was introduced as an alternative. In this continuous method, the Chebyshev demodulation (or polynomial) technique and the Hilbert transform approach have been used for mode shape reconstruction with harmonic excitation. As an alternative, in this paper, the Hilbert-Huang transform approach is applied to impact excitation cases in terms of a numerical approach, where the vibration of the tested structure is modeled using impulse response functions. In order to verify this technique, a clamped-clamped beam was chosen as the test rig in the numerical simulation and real experiment. This paper shows that with additional innovative steps of using ideal bandpass filters and nodal point determination in the postprocessing, the Hilbert-Huang transformation can be used to create a better mode shape reconstruction even in the impact excitation case.

  8. Growth mode and structures of magnetic Mn clusters on graphene

    DOE PAGES

    Liu, Xiaojie; Wang, Cai-Zhuang

    2016-06-22

    We present a systematic study of Mn clusters on graphene by first-principles calculations. We show that the growth of Mn on graphene follows a three-dimensional (3D) mode. Both adsorption and attachment energies show that (Mn)3 and (Mn)6 on graphene are energetically favorable in the size range (Mn)1-7. Moreover, larger formation energy for Mn cluster on graphene implies the incoming Mn atoms are likely to nucleate and grow into bigger and bigger Mn clusters on graphene. The magnetic moments of (Mn)1,5,7 on graphene are enhanced by 11%, 186%, and 26% from their values at free-standing clusters, respectively. By contrast, the netmore » magnetic moment of (Mn)2,3,4,6 on graphene is reduced from that of the corresponding free-standing clusters. The origin of the magnetic moment changes can be attributed to the charge transfer within the Mn clusters and between the clusters and graphene upon adsorption.« less

  9. Influence of density stratification and bottom depth on vertical mode structure functions in the tropical Pacific

    NASA Astrophysics Data System (ADS)

    Picaut, JoëL.; Sombardier, Laurence

    1993-01-01

    Vertical mode structure functions are computed over the entire tropical Pacific Ocean (30°N to 30°S) by using the Levitus temperature-salinity climatological file and a National Oceanic and Atmospheric Administration bathymetry file and over a few selected areas of the Pacific by using a more accurate conductivity-salinity temperature depth (CTD-STD) file. At every 1° grid point of the tropical Pacific, phase speeds of the first five modes are estimated from the Levitus density profiles and the actual bottom depth. They range from 305 to 195 cm s-1 for mode 1 to 65 to 40 cm s-1 for mode 5. Because of the coarse vertical resolution in the Levitus profiles, the corresponding phase speeds are underestimated by about 8% compared to phase speeds calculated with CTD-STD profiles. In order to estimate the relative importance of density stratification and bottom depth on vertical mode structure functions, two sets of modes are calculated. The first set is calculated with the Levitus density profiles truncated or extended to a mean basin bottom depth (3570 m) at every grid point. The resulting modes are representative of the influence of density stratification on modal calculations. The second set is computed with a mean basin density profile and the actual bottom depth at every grid point. This set represents the influence of bottom depth. Phase speed comparison between these two sets of modes and the original modes indicates that for the first two modes, the bottom depth contribution is an order of magnitude less than the density contribution. For modes 3 and 4, the bottom depth contribution increases, and for mode 5 it is almost equal to the density contribution. The relative importance of deep density stratification and upper layer stratification on vertical mode structure functions is evaluated by using the more accurate CTD-STD file. This study is restricted to a few small areas with enough deep profiles, taken within a few days, to ensure proper statistical

  10. Experimental investigation of the radial structure of energetic particle driven modes

    NASA Astrophysics Data System (ADS)

    Horváth, L.; Papp, G.; Lauber, Ph.; Por, G.; Gude, A.; Igochine, V.; Geiger, B.; Maraschek, M.; Guimarais, L.; Nikolaeva, V.; Pokol, G. I.; the ASDEX Upgrade Team

    2016-11-01

    Alfvén eigenmodes (AEs) and energetic particle modes (EPMs) are often excited by energetic particles (EPs) in tokamak plasmas. One of the main open questions concerning EP driven instabilities is the non-linear evolution of the mode structure. The aim of the present paper is to investigate the properties of beta-induced AEs (BAEs) and EP driven geodesic acoustic modes (EGAMs) observed in the ramp-up phase of off-axis NBI heated ASDEX Upgrade (AUG) discharges. This paper focuses on the changes in the mode structure of BAEs/EGAMs during the non-linear chirping phase. Our investigation has shown that in the case of the observed down-chirping BAEs the changes in the radial structure are smaller than the uncertainty of our measurement. This behaviour is most probably the consequence of the fact that BAEs are normal modes, thus their radial structure strongly depends on the background plasma parameters rather than on the EP distribution. In the case of rapidly upward chirping EGAMs the analysis consistently shows shrinkage of the mode structure. The proposed explanation is that the resonance in the velocity space moves towards more passing particles which have narrower orbit widths.

  11. Turbulent boundary layer over 2D and 3D large-scale wavy walls

    NASA Astrophysics Data System (ADS)

    Chamorro, Leonardo P.; Hamed, Ali M.; Castillo, Luciano

    2015-11-01

    In this work, an experimental investigation of the developing and developed flow over two- and three-dimensional large-scale wavy walls was performed using high-resolution planar particle image velocimetry in a refractive-index-matching flume. The 2D wall is described by a sinusoidal wave in the streamwise direction with amplitude to wavelength ratio a/ λx = 0.05. The 3D wall is defined with an additional wave superimposed on the 2D wall in the spanwise direction with a/ λy = 0.1. The flow was characterized at Reynolds numbers of 4000 and 40000, based on the bulk velocity and the flume half height. Instantaneous velocity fields and time-averaged turbulence quantities reveal strong coupling between large-scale topography and the turbulence dynamics near the wall. Turbulence statistics show the presence of a well-structured shear layer that enhances the turbulence for the 2D wavy wall, whereas the 3D wall exhibits different flow dynamics and significantly lower turbulence levels, particularly for which shows about 30% reduction. The likelihood of recirculation bubbles, levels and spatial distribution of turbulence, and the rate of the turbulent kinetic energy production are shown to be severely affected when a single spanwise mode is superimposed on the 2D wall. POD analysis was also performed to further understand distinctive features of the flow structures due to surface topography.

  12. Nonlinear 2D-IR spectroscopy as a tool to study peptide dynamics

    NASA Astrophysics Data System (ADS)

    Hamm, Peter

    2000-03-01

    The structure of bio-macromolecules (peptides, proteins, enzymes and DNA) crucially defines their function and it is the enormous progress in structure-sensitive methods (NMR, x-ray) which has lead to an extremely detailed microscopic understanding of reactions in biological systems. Our knowledge on the dynamics of these structures, which presumably is as important for the function as the structure itself, is essentially based on computer simulations with essentially no or very indirect experimental feedback. Nonlinear 2D vibrational spectroscopy (2D-IR) on the amide I mode of small globular peptides has been demonstrated recently and a detailed relationship between the static 3D structure and the strength of cross peaks has been established (in analogy to COSY in 2D-NMR spectroscopy). An extension of this technique allows to observe equilibrium fluctuations of model helices by incorporating an additional population period (i.e. 'mixing time'), giving rise to spectral diffusion of the diagonal peaks and incoherent population transfer between excitonic states (the latter being equivalent to the nuclear Overhauser effect, NOESY). In contrast to spin transitions, however, the processes are not in the 'motional narrowing limit' (i. e. τ_c>=T_2) so that the timescales of protein fluctuation can be measured directly on a picosecond timescale and in a site specific manner.

  13. Unparticle example in 2D.

    PubMed

    Georgi, Howard; Kats, Yevgeny

    2008-09-26

    We discuss what can be learned about unparticle physics by studying simple quantum field theories in one space and one time dimension. We argue that the exactly soluble 2D theory of a massless fermion coupled to a massive vector boson, the Sommerfield model, is an interesting analog of a Banks-Zaks model, approaching a free theory at high energies and a scale-invariant theory with nontrivial anomalous dimensions at low energies. We construct a toy standard model coupling to the fermions in the Sommerfield model and study how the transition from unparticle behavior at low energies to free particle behavior at high energies manifests itself in interactions with the toy standard model particles.

  14. ModeRNA: a tool for comparative modeling of RNA 3D structure

    PubMed Central

    Rother, Magdalena; Rother, Kristian; Puton, Tomasz; Bujnicki, Janusz M.

    2011-01-01

    RNA is a large group of functionally important biomacromolecules. In striking analogy to proteins, the function of RNA depends on its structure and dynamics, which in turn is encoded in the linear sequence. However, while there are numerous methods for computational prediction of protein three-dimensional (3D) structure from sequence, with comparative modeling being the most reliable approach, there are very few such methods for RNA. Here, we present ModeRNA, a software tool for comparative modeling of RNA 3D structures. As an input, ModeRNA requires a 3D structure of a template RNA molecule, and a sequence alignment between the target to be modeled and the template. It must be emphasized that a good alignment is required for successful modeling, and for large and complex RNA molecules the development of a good alignment usually requires manual adjustments of the input data based on previous expertise of the respective RNA family. ModeRNA can model post-transcriptional modifications, a functionally important feature analogous to post-translational modifications in proteins. ModeRNA can also model DNA structures or use them as templates. It is equipped with many functions for merging fragments of different nucleic acid structures into a single model and analyzing their geometry. Windows and UNIX implementations of ModeRNA with comprehensive documentation and a tutorial are freely available. PMID:21300639

  15. Effect of Buckling Modes on the Fatigue Life and Damage Tolerance of Stiffened Structures

    NASA Technical Reports Server (NTRS)

    Davila, Carlos G.; Bisagni, Chiara; Rose, Cheryl A.

    2015-01-01

    The postbuckling response and the collapse of composite specimens with a co-cured hat stringer are investigated experimentally and numerically. These specimens are designed to evaluate the postbuckling response and the effect of an embedded defect on the collapse load and the mode of failure. Tests performed using controlled conditions and detailed instrumentation demonstrate that the damage tolerance, fatigue life, and collapse loads are closely tied with the mode of the postbuckling deformation, which can be different between two nominally identical specimens. Modes that tend to open skin/stringer defects are the most damaging to the structure. However, skin/stringer bond defects can also propagate under shearing modes. In the proposed paper, the effects of initial shape imperfections on the postbuckling modes and the interaction between different postbuckling deformations and the propagation of skin/stringer bond defects under quasi-static or fatigue loads will be examined.

  16. MHD Wave Modes Resolved in Fine-Scale Chromospheric Magnetic Structures

    NASA Astrophysics Data System (ADS)

    Verth, G.; Jess, D. B.

    2016-02-01

    Due to its complex and dynamic fine-scale structure, the chromosphere is a particularly challenging region of the Sun's atmosphere to understand. It is now widely accepted that to model chromospheric dynamics, even on a magnetohydrodynamic (MHD) scale, while also calculating spectral line emission, one must realistically include the effects of partial ionization and radiative transfer in a multi-fluid plasma under non-LTE conditions. Accurate quantification of MHD wave energetics must be founded on a precise identification of the actual wave mode being observed. This chapter focuses on MHD kink-mode identification, MHD sausage mode identification, and MHD torsional Alfvén wave identification. It then reviews progress in determining more accurate energy flux estimations of specific MHD wave modes observed in the chromosphere. The chapter finally examines how the discovery of these MHD wave modes has helped us advance the field of chromospheric magnetoseismology.

  17. Genetics, Biosynthesis, Structure, and Mode of Action of Lantibiotics

    NASA Astrophysics Data System (ADS)

    Kuipers, Anneke; Rink, Rick; Moll, Gert N.

    Lantibiotics are lanthionine-containing peptide antibiotics. They are characterized by having meso-lanthionine(s) and/or β-methyllanthionine(s) or both. These intramolecular monosulfide cross-links render the peptide resistant against breakdown by peptidases. Moreover, in several cases, the (methyl)lanthionines are essential for interaction with the so-called docking molecule lipid II. The best known lantibiotic, nisin, highly effectively inhibits growth of target cells via two mechanisms: (1) abduction of the cell wall precursor lipid II from the septum and (2) formation of pores composed of lipid II and nisin. (Methyl)lanthionines result from two enzyme-catalyzed posttranslational modifications: dehydration of serines/threonines and coupling of the resulting dehydro amino acids to cysteines. Besides the localization of the thioether bridges and dehydro amino acids in the lantibiotics, also the three-dimensional structure of some lantibiotics has been resolved by NMR. Genes encoding proteins involved in the biosynthesis of lantibiotics are present in clusters and may comprise combinations of the following genes in varying order: a structural gene that encodes a leader peptide and the lantibiotic propeptide, modification enzyme(s), a transporter responsible for the export of the lantibiotic and in some cases for cleavage of the leader peptide, a leader peptidase, a so-called immunity protein involved in self-protection of the host cell, components of a transporter also involved in self-protection, and two components of an autoinduction system.

  18. 2.4 GHz CMOS Power Amplifier with Mode-Locking Structure to Enhance Gain

    PubMed Central

    2014-01-01

    We propose a mode-locking method optimized for the cascode structure of an RF CMOS power amplifier. To maximize the advantage of the typical mode-locking method in the cascode structure, the input of the cross-coupled transistor is modified from that of a typical mode-locking structure. To prove the feasibility of the proposed structure, we designed a 2.4 GHz CMOS power amplifier with a 0.18 μm RFCMOS process for polar transmitter applications. The measured power added efficiency is 34.9%, while the saturated output power is 23.32 dBm. The designed chip size is 1.4 × 0.6 mm2. PMID:25045755

  19. Structural integrity and potential failure modes of hanford high-level waste tanks

    SciTech Connect

    Han, F.C.

    1996-09-30

    Structural Integrity of the Hanford High-Level Waste Tanks were evaluated based on the existing Design and Analysis Documents. All tank structures were found adequate for the normal operating and seismic loads. Potential failure modes of the tanks were assessed by engineering interpretation and extrapolation of the existing engineering documents.

  20. Acoustic fatigue life prediction for nonlinear structures with multiple resonant modes

    NASA Technical Reports Server (NTRS)

    Miles, R. N.

    1992-01-01

    This report documents an effort to develop practical and accurate methods for estimating the fatigue lives of complex aerospace structures subjected to intense random excitations. The emphasis of the current program is to construct analytical schemes for performing fatigue life estimates for structures that exhibit nonlinear vibration behavior and that have numerous resonant modes contributing to the response.

  1. Surface modes in "photonic cholesteric liquid crystal-phase plate-metal" structure.

    PubMed

    Vetrov, S Ya; Pyatnov, M V; Timofeev, I V

    2014-05-01

    The light transmission spectrum has been calculated for a "cholesteric liquid crystal-phase plate-metal" structure. It is shown that the system can have an isolated waveguide surface mode with characteristics efficiently controllable by external fields acting on the cholesteric. The degree of localization of surface modes and the transmission coefficients have been found to differ considerably for the light of different polarizations. PMID:24784092

  2. Multi-field characteristics and eigenmode spatial structure of geodesic acoustic modes in DIII-D L-mode plasmas

    SciTech Connect

    Wang, G.; Peebles, W. A.; Rhodes, T. L.; Doyle, E. J.; Hillesheim, J. C.; Schmitz, L.; Zeng, L.; Austin, M. E.; Yan, Z.; McKee, G. R.; La Haye, R. J.; Burrell, K. H.; Lanctot, M. J.; Petty, C. C.; Smith, S.; Strait, E. J.; Van Zeeland, M.; Nazikian, R.

    2013-09-15

    The geodesic acoustic mode (GAM), a coherent form of the zonal flow, plays a critical role in turbulence regulation and cross-magnetic-field transport. In the DIII-D tokamak, unique information on multi-field characteristics and radial structure of eigenmode GAMs has been measured. Two simultaneous and distinct, radially overlapping eigenmode GAMs (i.e., constant frequency vs. radius) have been observed in the poloidal E×B flow in L-mode plasmas. As the plasma transitions from an L-mode to an Ohmic regime, one of these eigenmode GAMs becomes a continuum GAM (frequency responds to local parameters), while the second decays below the noise level. The eigenmode GAMs occupy a radial range of ρ = 0.6–0.8 and 0.75–0.95, respectively. In addition, oscillations at the GAM frequency are observed for the first time in multiple plasma parameters, including n{sub e}, T{sub e}, and B{sub θ}. The magnitude of T(tilde sign){sub e}/T{sub e} at the GAM frequency (the magnitude is similar to that of ñ{sub e}/n{sub e}) and measured n{sub e}–T{sub e} cross-phase (∼140° at the GAM frequency) together indicate that the GAM pressure perturbation is not determined solely by ñ{sub e}. The magnetic GAM behavior, a feature only rarely reported, is significantly stronger (×18) on the high-field side of the tokamak, suggesting an anti-ballooning nature. Finally, the GAM is also observed to directly modify intermediate-wavenumber ñ{sub e} levels (kρ{sub s} ∼ 1.1). The simultaneous temperature, density, flow fluctuations, density-temperature cross-phase, and magnetic behavior present a new perspective on the underlying physics of the GAM.

  3. A simulation study of magnetic vortex structures and spin dynamic modes in permalloy materials

    NASA Astrophysics Data System (ADS)

    Wang, Hao

    Transverse spin wave modes of a long thin-film permalloy stripe have been studied using micromagnetic simulations and a semi-analytical theory. Lower frequency modes were found localized near the edge of the stripe and higher frequency modes exhibited a crossover property. These features result from the inhomogeneous distribution of the equilibrium magnetization and internal field across the stripe, which is adjusted by an applied field across the width of the stripe. Mode frequencies and wave profiles show distinct characteristics under different applied fields. Mode softening happens at two critical fields corresponding to a symmetry transition of the magnetic system. Spin dynamic modes of a magnetic antivortex in asteroid-shaped permalloy samples were systematically explored using micromagnetic simulations. A gyrotropic mode was found due to the shift of the antivortex from its equilibrium position. Azimuthal and radial spin wave modes have been excited by a pulsed magnetic field in different directions. Coupling between gyrotropic and azimuthal modes splits the degeneracy of paired azimuthal modes. Frequencies of the spin wave modes decrease with asteroid size and thickness while the frequency of the gyrotropic mode increases with asteroid thickness but decreases with asteroid size. The vortex dynamics of a magnetic vortex-antivortex-vortex structure in elliptical permalloy samples was studied using a theoretical model and micromagnetic simulations. Three gyrotropic modes were found to exist and each of them can be excited by a special initial configuration of core displacements. The polarizations of three cores play an important role on the mode frequencies and relative core movements in each mode. The annihilation process of a magnetic vortex pair confined in stadium-shaped permalloy samples was investigated using micromagnetic simulations. With the strength of an applied magnetic field across the width of stadia increasing, the equilibrium magnetization of

  4. Emergence of collective modes and tri-dimensional structures from epithelial confinement

    NASA Astrophysics Data System (ADS)

    Deforet, M.; Hakim, V.; Yevick, H. G.; Duclos, G.; Silberzan, P.

    2014-05-01

    Many in vivo processes, including morphogenesis or tumour maturation, involve small populations of cells within a spatially restricted region. However, the basic mechanisms underlying the dynamics of confined cell assemblies remain largely to be deciphered and would greatly benefit from well-controlled in vitro experiments. Here we show that confluent epithelial cells cultured on finite population-sized domains, exhibit collective low-frequency radial displacement modes as well as stochastic global rotation reversals. A simple mathematical model, in which cells are described as persistent random walkers that adapt their motion to that of their neighbours, captures the essential characteristics of these breathing oscillations. As these epithelia mature, a tri-dimensional peripheral cell cord develops at the domain edge by differential extrusion, as a result of the additional degrees of freedom of the border cells. These results demonstrate that epithelial confinement alone can induce morphogenesis-like processes including spontaneous collective pulsations and transition from 2D to 3D.

  5. Optimal sensor configuration for flexible structures with multi-dimensional mode shapes

    NASA Astrophysics Data System (ADS)

    Chang, Minwoo; Pakzad, Shamim N.

    2015-05-01

    A framework for deciding the optimal sensor configuration is implemented for civil structures with multi-dimensional mode shapes, which enhances the applicability of structural health monitoring for existing structures. Optimal sensor placement (OSP) algorithms are used to determine the best sensor configuration for structures with a priori knowledge of modal information. The signal strength at each node is evaluated by effective independence and modified variance methods. Euclidean norm of signal strength indices associated with each node is used to expand OSP applicability into flexible structures. The number of sensors for each method is determined using the threshold for modal assurance criterion (MAC) between estimated (from a set of observations) and target mode shapes. Kriging is utilized to infer the modal estimates for unobserved locations with a weighted sum of known neighbors. A Kriging model can be expressed as a sum of linear regression and random error which is assumed as the realization of a stochastic process. This study presents the effects of Kriging parameters for the accurate estimation of mode shapes and the minimum number of sensors. The feasible ranges to satisfy MAC criteria are investigated and used to suggest the adequate searching bounds for associated parameters. The finite element model of a tall building is used to demonstrate the application of optimal sensor configuration. The dynamic modes of flexible structure at centroid are appropriately interpreted into the outermost sensor locations when OSP methods are implemented. Kriging is successfully used to interpolate the mode shapes from a set of sensors and to monitor structures associated with multi-dimensional mode shapes.

  6. Reproductive mode and fine-scale population genetic structure of grape phylloxera (Daktulosphaira vitifoliae) in a viticultural area in California

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Grape phylloxera (Daktulosphaira vitifoliae) is regarded as one of the world's most important viticultural pests. However, reproductive mode, genetic structure, and host adaptation of phylloxera in various viticultural environments remain unclear. In this study, reproductive mode and genetic structu...

  7. Transient 2D IR spectroscopy of charge injection in dye-sensitized nanocrystalline thin films.

    PubMed

    Xiong, Wei; Laaser, Jennifer E; Paoprasert, Peerasak; Franking, Ryan A; Hamers, Robert J; Gopalan, Padma; Zanni, Martin T

    2009-12-23

    We use nonlinear 2D IR spectroscopy to study TiO(2) nanocrystalline thin films sensitized with a Re dye. We find that the free electron signal, which often obscures the vibrational features in the transient absorption spectrum, is not observed in the 2D IR spectra. Its absence allows the vibrational features of the dye to be much better resolved than with the typical IR absorption probe. We observe multiple absorption bands but no cross peaks in the 2D IR spectra, which indicates that the dyes have at least three conformations. Furthermore, by using a pulse sequence in which we initiate electron transfer in the middle of the infrared pulse train, we are able to assign the excited state features by correlating them to the ground state vibrational modes and determine that the three conformations have different time scales and cross sections for electron injection. 2D IR spectroscopy is proving to be very useful in disentangling overlapping structural distributions in biological and chemical physics processes. These experiments demonstrate that nonlinear infrared probes are also a powerful new tool for studying charge transfer at interfaces.

  8. 2D radiation-magnetohydrodynamic simulations of SATURN imploding Z-pinches

    SciTech Connect

    Hammer, J.H.; Eddleman, J.L.; Springer, P.T.

    1995-11-06

    Z-pinch implosions driven by the SATURN device at Sandia National Laboratory are modeled with a 2D radiation magnetohydrodynamic (MHD) code, showing strong growth of magneto-Rayleigh Taylor (MRT) instability. Modeling of the linear and nonlinear development of MRT modes predicts growth of bubble-spike structures that increase the time span of stagnation and the resulting x-ray pulse width. Radiation is important in the pinch dynamics keeping the sheath relatively cool during the run-in and releasing most of the stagnation energy. The calculations give x-ray pulse widths and magnitudes in reasonable agreement with experiments, but predict a radiating region that is too dense and radially localized at stagnation. We also consider peaked initial density profiles with constant imploding sheath velocity that should reduce MRT instability and improve performance. 2D krypton simulations show an output x-ray power > 80 TW for the peaked profile.

  9. STS-48 MS Buchli with MODE-01 structural test article (STA) onboard OV-103

    NASA Technical Reports Server (NTRS)

    1991-01-01

    STS-48 Mission Specialist (MS) James F. Buchli displays the assembled Middeck Zero ('0') Gravity Dynamics Experiment 01 (MODE-01) structural test article (STA) on the middeck of the Earth-orbiting Discovery, Orbiter Vehicle (OV) 103. STA will investigate the nonlinear dynamics of truss structures. In its deployed configuration (seen here), MODE-01 STA is 64 by 8 by 8 inches. It contains nonlinear components, including a prototype of the space station alpha joint (visible next to Buchli's hand). Behind Buchli are the starboard wall-mounted sleep restraints.

  10. Defect mode suppression in a photonic crystal structure with a resonance nanocomposite layer

    SciTech Connect

    Moiseev, Sergey G; Ostatochnikov, Vladimir A; Sementsov, Dmitrii I

    2012-06-30

    This paper examines the key features of the transmission and reflection spectra of a one-dimensional photonic crystal structure in which a nanocomposite layer is sandwiched between dielectric Bragg mirrors. Two orthogonal polarisations of an incident wave correspond to different plasmon resonance frequencies of the nanocomposite. If one of the plasmon frequencies coincides with the defect mode frequency in one of the photonic bandgaps, complete suppression of the defect mode in the transmission spectrum is possible, which makes the spectra of such structures polarisation-sensitive.

  11. Structural damage localization by outlier analysis of signal-processed mode shapes - Analytical and experimental validation

    NASA Astrophysics Data System (ADS)

    Ulriksen, M. D.; Damkilde, L.

    2016-02-01

    Contrary to global modal parameters such as eigenfrequencies, mode shapes inherently provide structural information on a local level. Therefore, this particular modal parameter and its derivatives are utilized extensively for damage identification. Typically, more or less advanced mathematical methods are employed to identify damage-induced discontinuities in the spatial mode shape signals, hereby, potentially, facilitating damage detection and/or localization. However, by being based on distinguishing damage-induced discontinuities from other signal irregularities, an intrinsic deficiency in these methods is the high sensitivity towards measurement noise. In the present paper, a damage localization method which, compared to the conventional mode shape-based methods, has greatly enhanced robustness towards measurement noise is proposed. The method is based on signal processing of a spatial mode shape by means of continuous wavelet transformation (CWT) and subsequent application of a generalized discrete Teager-Kaiser energy operator (GDTKEO) to identify damage-induced mode shape discontinuities. In order to evaluate whether the identified discontinuities are in fact damage-induced, outlier analysis is conducted by applying the Mahalanobis metric to major principal scores of the sensor-located bands of the signal-processed mode shape. The method is tested analytically and benchmarked with other mode shape-based damage localization approaches on the basis of a free-vibrating beam and validated experimentally in the context of a residential-sized wind turbine blade subjected to an impulse load.

  12. Recent advances in 2D materials for photocatalysis.

    PubMed

    Luo, Bin; Liu, Gang; Wang, Lianzhou

    2016-04-01

    Two-dimensional (2D) materials have attracted increasing attention for photocatalytic applications because of their unique thickness dependent physical and chemical properties. This review gives a brief overview of the recent developments concerning the chemical synthesis and structural design of 2D materials at the nanoscale and their applications in photocatalytic areas. In particular, recent progress on the emerging strategies for tailoring 2D material-based photocatalysts to improve their photo-activity including elemental doping, heterostructure design and functional architecture assembly is discussed.

  13. Nano-spatial parameters from 3D to 2D lattice dimensionality by organic variant in [ZnCl4]- [R]+ hybrid materials: Structure, architecture-lattice dimensionality, microscopy, optical Eg and PL correlations

    NASA Astrophysics Data System (ADS)

    Kumar, Ajit; Verma, Sanjay K.; Alvi, P. A.; Jasrotia, Dinesh

    2016-04-01

    The nanospatial morphological features of [ZnCl]- [C5H4NCH3]+ hybrid derivative depicts 28 nm granular size and 3D spreader shape packing pattern as analyzed by FESEM and single crystal XRD structural studies. The organic moiety connect the inorganic components through N-H+…Cl- hydrogen bond to form a hybrid composite, the replacement of organic derivatives from 2-methylpyridine to 2-Amino-5-choloropyridine results the increase in granular size from 28nm to 60nm and unit cell packing pattern from 3D-2D lattice dimensionality along ac plane. The change in optical energy direct band gap value from 3.01eV for [ZnCl]- [C5H4NCH3]+ (HM1) to 3.42eV for [ZnCl]- [C5H5ClN2]+ (HM2) indicates the role of organic moiety in optical properties of hybrid materials. The photoluminescence emission spectra is observed in the wavelength range of 370 to 600 nm with maximum peak intensity of 9.66a.u. at 438 nm for (HM1) and 370 to 600 nm with max peak intensity of 9.91 a.u. at 442 nm for (HM2), indicating that the emission spectra lies in visible range. PL excitation spectra depicts the maximum excitation intensity [9.8] at 245.5 nm for (HM1) and its value of 9.9 a.u. at 294 nm, specify the excitation spectra lies in UV range. Photoluminescence excitation spectra is observed in the wavelength range of 280 to 350 nm with maximum peak intensity of 9.4 a.u. at 285.5 nm and 9.9 a.u. at 294 and 297 nm, indicating excitation in the UV spectrum. Single crystal growth process and detailed physiochemical characterization such as XRD, FESEM image analysis photoluminescence property reveals the structure stability with non-covalent interactions, lattice dimensionality (3D-2D) correlations interweaving into the design of inorganic-organic hybrid materials.

  14. Cu-PDC-bpa solid coordination frameworks (PDC=2,5-pyrindinedicarboxylate; bpa=1,2-DI(4-pyridil)ethane)): 2D and 3D structural flexibility producing a 3-c herringbone array next to ideal

    SciTech Connect

    Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, Miren-Karmele; Barandika, Gotzone; Antonia Señarís-Rodríguez, M.; and others

    2015-10-15

    Combination of polycarboxylate anions and dipyridyl ligands is an effective strategy to produce solid coordination frameworks (SCF) which are crystalline materials based on connections between metal ions through organic ligands. In this context, this work is focused on two novel Cu{sup II}-based SCFs exhibiting PDC (2,5-pyridinedicarboxylate) and bpa (1,2-di(4-pyridyl)ethane), being the first structures reported in literature containing both ligands. Chemical formula are [Cu{sub 2}[(PDC){sub 2}(bpa)(H{sub 2}O){sub 2}]·3H{sub 2}O·DMF (1), and [Cu{sub 2}(PDC){sub 2}(bpa)(H{sub 2}O){sub 2}]·7H{sub 2}O (2), where DMF is dimethylformamide. Compounds 1 and 2 have been characterized by means of X-ray diffraction (XRD), infrared spectroscopy (IR), thermogravimetric (TG) analysis, differential thermal analysis (DTA) and dielectric measurements. The crystallographic analysis revealed that compounds 1 and 2 can be described as herringbone-type layers formed by helicoidal Cu-PDC-Cu chains connected through bpa ligands. Solvent molecules are crystallized between the layers, providing the inter-layer connections through hydrogen bonds. Differences between both compounds are attributable to the flexibility of bpa (in 2D) as well as to the 3D packing of the layers which is solvent dependent. This fact results in the fact that compound 2 is the most regular 3-c herringbone array reported so far. The structural dynamism of these networks is responsible for the crystalline to-amorphous to-crystalline (CAC) transformation from compound 1 to compound 2. Crystallochemical features for both compounds have also been studied and compared to similar 3-connected herringbone-arrays. - Graphical abstract: Cu-PDC-bpa 3-c herringbone arrays. - Highlights: • The most ideal herringbone array reported so far is a Cu-PDC-bpa SCF. • Conformational freedom of bpa results in 2D and 3D flexibility of the SCFs. • The flexibility of the SCFs is related to a phase transformation. • Dielectric

  15. Mirror mode structures ahead of dipolarization front near the neutral sheet observed by Cluster

    NASA Astrophysics Data System (ADS)

    Wang, G. Q.; Zhang, T. L.; Volwerk, M.; Schmid, D.; Baumjohann, W.; Nakamura, R.; Pan, Z. H.

    2016-09-01

    Magnetic compressional structures ahead of a dipolarization front (DF) on 30 August 2002 are investigated by using Cluster data. Our findings are as follows: (1) the structures, observed near the neutral sheet, are mainly compressional and dominant in BZ; (2) they are almost nonpropagating relative to the local ion bulk flow and their lengths are several local proton gyroradius; (3) the ion density increases when BT decreases; (4) ions are partially trapped by the structures with parallel and perpendicular velocities varying in antiphase; and (5) local conditions are favorable for excitation of the mirror instability, and we suggest that these structures are mirror mode-like. Our findings also suggest that local conditions ahead of the DF are viable for exciting the mirror instability to generate mirror mode waves or structures.

  16. Method of adiabatic modes in studying problems of smoothly irregular open waveguide structures

    SciTech Connect

    Sevastianov, L. A.; Egorov, A. A.; Sevastyanov, A. L.

    2013-02-15

    Basic steps in developing an original method of adiabatic modes that makes it possible to solve the direct and inverse problems of simulating and designing three-dimensional multilayered smoothly irregular open waveguide structures are described. A new element in the method is that an approximate solution of Maxwell's equations is made to obey 'inclined' boundary conditions at the interfaces between themedia being considered. These boundary conditions take into account the obliqueness of planes tangent to nonplanar boundaries between the media and lead to new equations for coupled vector quasiwaveguide hybrid adiabatic modes. Solutions of these equations describe the phenomenon of 'entanglement' of two linear polarizations of an irregular multilayered waveguide, the appearance of a new mode in an entangled state, and the effect of rotation of the polarization plane of quasiwaveguide modes. The efficiency of the method is demonstrated by considering the example of numerically simulating a thin-film generalized waveguide Lueneburg lens.

  17. Development and applications of two computational procedures for determining the vibration modes of structural systems. [aircraft structures - aerospaceplanes

    NASA Technical Reports Server (NTRS)

    Kvaternik, R. G.

    1975-01-01

    Two computational procedures for analyzing complex structural systems for their natural modes and frequencies of vibration are presented. Both procedures are based on a substructures methodology and both employ the finite-element stiffness method to model the constituent substructures. The first procedure is a direct method based on solving the eigenvalue problem associated with a finite-element representation of the complete structure. The second procedure is a component-mode synthesis scheme in which the vibration modes of the complete structure are synthesized from modes of substructures into which the structure is divided. The analytical basis of the methods contains a combination of features which enhance the generality of the procedures. The computational procedures exhibit a unique utilitarian character with respect to the versatility, computational convenience, and ease of computer implementation. The computational procedures were implemented in two special-purpose computer programs. The results of the application of these programs to several structural configurations are shown and comparisons are made with experiment.

  18. High contrast 2D visualization of edge plasma instabilities by ECE imaging

    NASA Astrophysics Data System (ADS)

    Yun, G. S.; Choi, M. J.; Lee, W.; Park, H. K.; Domier, C. W.; Luhmann, N. C., Jr.

    2012-01-01

    High contrast high resolution 2D images of edge MHD instabilities have been obtained for the KSTAR H-mode plasmas in 2010 using an electron cyclotron emission (ECE) imaging system. A fast structural evolution of the edge instabilities has been identified where the validity of the observed structures, i.e., the local measurement is ensured by the high contrast. On the other hand, the exact interpretation of the ECE intensity (Trad) is not straightforward due to the marginal optical depth ( ~ 1) in the plasma edge region. The effect of the electron temperature (Te) and density (ne) profiles in the edge region on the ECE localization and intensity have been evaluated for typical KSTAR H-mode discharges.

  19. Augmented Adaptive Control of a Wind Turbine in the Presence of Structural Modes

    NASA Technical Reports Server (NTRS)

    Frost, Susan A.; Balas, Mark J.; Wright, Alan D.

    2010-01-01

    Wind turbines operate in highly turbulent environments resulting in aerodynamic loads that can easily excite turbine structural modes, potentially causing component fatigue and failure. Two key technology drivers for turbine manufacturers are increasing turbine up time and reducing maintenance costs. Since the trend in wind turbine design is towards larger, more flexible turbines with lower frequency structural modes, manufacturers will want to develop methods to operate in the presence of these modes. Accurate models of the dynamic characteristics of new wind turbines are often not available due to the complexity and expense of the modeling task, making wind turbines ideally suited to adaptive control. In this paper, we develop theory for adaptive control with rejection of disturbances in the presence of modes that inhibit the controller. We use this method to design an adaptive collective pitch controller for a high-fidelity simulation of a utility-scale, variable-speed wind turbine operating in Region 3. The objective of the adaptive pitch controller is to regulate generator speed, accommodate wind gusts, and reduce the interference of certain structural modes in feedback. The control objective is accomplished by collectively pitching the turbine blades. The adaptive pitch controller for Region 3 is compared in simulations with a baseline classical Proportional Integrator (PI) collective pitch controller.

  20. Non-Gaussian structure of B-mode polarization after delensing

    NASA Astrophysics Data System (ADS)

    Namikawa, Toshiya; Nagata, Ryo

    2015-10-01

    The B-mode polarization of the cosmic microwave background on large scales has been considered as a probe of gravitational waves from the cosmic inflation. Ongoing and future experiments will, however, suffer from contamination due to the B-modes of non-primordial origins, one of which is the lensing induced B-mode polarization. Subtraction of the lensing B-modes, usually referred to as delensing, will be required for further improvement of detection sensitivity of the gravitational waves. In such experiments, knowledge of statistical properties of the B-modes after delensing is indispensable to likelihood analysis particularly because the lensing B-modes are known to be non-Gaussian. In this paper, we study non-Gaussian structure of the delensed B-modes on large scales, comparing it with that of the lensing B-modes. In particular, we investigate the power spectrum correlation matrix and the probability distribution function (PDF) of the power spectrum amplitude. Assuming an experiment in which the quadratic delensing is an almost optimal method, we find that delensing reduces correlations of the lensing B-mode power spectra between different multipoles, and that the PDF of the power spectrum amplitude is well described as a normal distribution function with a variance larger than that in the case of a Gaussian field. These features are well captured by an analytic model based on the 4th order Edgeworth expansion. As a consequence of the non-Gaussianity, the constraint on the tensor-to-scalar ratio after delensing is degraded within approximately a few percent, which depends on the multipole range included in the analysis.

  1. Non-Gaussian structure of B-mode polarization after delensing

    DOE PAGES

    Namikawa, Toshiya; Nagata, Ryo

    2015-10-01

    The B-mode polarization of the cosmic microwave background on large scales has been considered as a probe of gravitational waves from the cosmic inflation. Ongoing and future experiments will, however, suffer from contamination due to the B-modes of non-primordial origins, one of which is the lensing induced B-mode polarization. Subtraction of the lensing B-modes, usually referred to as delensing, will be required for further improvement of detection sensitivity of the gravitational waves. In such experiments, knowledge of statistical properties of the B-modes after delensing is indispensable to likelihood analysis particularly because the lensing B-modes are known to be non-Gaussian. Inmore » this paper, we study non-Gaussian structure of the delensed B-modes on large scales, comparing it with that of the lensing B-modes. In particular, we investigate the power spectrum correlation matrix and the probability distribution function (PDF) of the power spectrum amplitude. Assuming an experiment in which the quadratic delensing is an almost optimal method, we find that delensing reduces correlations of the lensing B-mode power spectra between different multipoles, and that the PDF of the power spectrum amplitude is well described as a normal distribution function with a variance larger than that in the case of a Gaussian field. These features are well captured by an analytic model based on the 4th order Edgeworth expansion. Furthermore, as a consequence of the non-Gaussianity, the constraint on the tensor-to-scalar ratio after delensing is degraded within approximately a few percent, which depends on the multipole range included in the analysis.« less

  2. Non-Gaussian structure of B-mode polarization after delensing

    SciTech Connect

    Namikawa, Toshiya; Nagata, Ryo

    2015-10-01

    The B-mode polarization of the cosmic microwave background on large scales has been considered as a probe of gravitational waves from the cosmic inflation. Ongoing and future experiments will, however, suffer from contamination due to the B-modes of non-primordial origins, one of which is the lensing induced B-mode polarization. Subtraction of the lensing B-modes, usually referred to as delensing, will be required for further improvement of detection sensitivity of the gravitational waves. In such experiments, knowledge of statistical properties of the B-modes after delensing is indispensable to likelihood analysis particularly because the lensing B-modes are known to be non-Gaussian. In this paper, we study non-Gaussian structure of the delensed B-modes on large scales, comparing it with that of the lensing B-modes. In particular, we investigate the power spectrum correlation matrix and the probability distribution function (PDF) of the power spectrum amplitude. Assuming an experiment in which the quadratic delensing is an almost optimal method, we find that delensing reduces correlations of the lensing B-mode power spectra between different multipoles, and that the PDF of the power spectrum amplitude is well described as a normal distribution function with a variance larger than that in the case of a Gaussian field. These features are well captured by an analytic model based on the 4th order Edgeworth expansion. Furthermore, as a consequence of the non-Gaussianity, the constraint on the tensor-to-scalar ratio after delensing is degraded within approximately a few percent, which depends on the multipole range included in the analysis.

  3. Power-compensated displacement sensing based on single mode-multimode fiber Bragg grating structure

    NASA Astrophysics Data System (ADS)

    Sun, An; Wu, Zhishen; Huang, Huang

    2013-01-01

    In this paper, power-compensated displacement sensing is proposed and investigated experimentally based on single mode-multimode fiber Bragg grating (FBG) structure, which is fabricated by a single mode fiber and an FBG written on 105/125 μm graded-index multimode fiber (MMF). Experimental results verify that the reflected peak power of multiple wavelengths in single mode-multimode fiber Bragg grating structure shows different response to displacement induced bending of transmitting multimode fiber as the result of multimode interference (MMI). By employing different bending responses between multiple wavelengths of multimode FBG, ratiometric detection based high sensitive displacement measurement can be achieved, which provides a simple and practical method for displacement sensing and meanwhile a potential solution for multi-parameter measurement.

  4. Internal Mode Structure of Resonant Field Amplification in DIII-D

    NASA Astrophysics Data System (ADS)

    Lanctot, M. J.; Navratil, G.; Reimerdes, H.; Bogatu, I. N.; in, Y.; Chu, M. S.; Garofalo, A. M.; Jackson, G. L.; La Haye, R. J.; Strait, E. J.; Turnbull, A. D.; Liu, Y. Q.; Okabayashi, M.; Solomon, W. M.

    2008-11-01

    The sensitivity of high-β plasmas to error fields is caused by a paramagnetic plasma response to error fields with a topology that is resonant with the structure of weakly-damped resistive wall modes (RWM), a phenomenon referred to as resonant field amplification (RFA) [1]. The RFA has been driven in DIII-D H-mode plasmas by applying slowly-rotating, low-n magnetic fields with a set of 12 coils located inside the vacuum vessel. Measurements of the RFA mode structure have been obtained using a pair of soft x-ray photodiode cameras. A virtual diagnostic has been developed to compare the measurements to the eigenfunctions for the free boundary external kink and the RWM, which were calculated using the stability codes GATO and MARS-F. Details of the analysis will be presented. 6pt [1] A.H. Boozer, Phys. Rev. Lett. 86, 5059 (2001).

  5. Detection of beam induced dipole-mode signals in the SLC S-band structures

    SciTech Connect

    Seidel, M.; Adolphsen, C.; Assmann, R.; Whittum, D.H.

    1997-06-01

    Beam emittance dilution caused by wakefield effects is one of the important issues in the SLC linac. The detection of beam induced dipole mode signals in the C-band range could provide a direct measure of the strength of transverse wakefield kicks the beam experiences in the accelerating structures. The authors investigate the applicability of these microwave signals for the beam steering purposes. The RF distribution system in the linac sectors 2, 6 and 29 has been equipped with a simple experimental setup to observe the beam induced dipole mode signals. The paper discusses the setup, the mode-structure of the observed signals as well as experimental results from beam steering scans, obtained during the 95/96 SLC runs.

  6. Focusing surface wave imaging with flexible 2D array

    NASA Astrophysics Data System (ADS)

    Zhou, Shiyuan; Fu, Junqiang; Li, Zhe; Xu, Chunguang; Xiao, Dingguo; Wang, Shaohan

    2016-04-01

    Curved surface is widely exist in key parts of energy and power equipment, such as, turbine blade cylinder block and so on. Cycling loading and harsh working condition of enable fatigue cracks appear on the surface. The crack should be found in time to avoid catastrophic damage to the equipment. A flexible 2D array transducer was developed. 2D Phased Array focusing method (2DPA), Mode-Spatial Double Phased focusing method (MSDPF) and the imaging method using the flexible 2D array probe are studied. Experiments using these focusing and imaging method are carried out. Surface crack image is obtained with both 2DPA and MSDPF focusing method. It have been proved that MSDPF can be more adaptable for curved surface and more calculate efficient than 2DPA.

  7. Surface structures and growth modes of Ba deposited on Mo(110) surface

    NASA Astrophysics Data System (ADS)

    Jo, S.; Gotoh, Y.

    2000-10-01

    The surface structures and growth modes of barium (Ba) on an Mo(110) surface have been investigated using a molecular beam epitaxy system equipped with a high-energy electron diffraction (RHEED) apparatus. Three kinds of surface structures were observed, c(2×2), (1.6×2) and (1.5×1.8), in regions with low Ba coverage, and their phase diagram was obtained. All Ba atoms which form the c(2×2) structure coincide with Mo atoms, and the (1.6×2) and (1.5×1.8) structures with the regular triangle lattice have line coincidences with the atomic arrangement of the substrate along the [11¯0]Mo and [001]Mo directions, respectively. In the thickness range beyond 1 ML, the growth modes of the Ba-Mo(110) system were different due to the substrate temperature. The growth of the Ba-Mo(110) system is in accordance with the Frank-van der Merwe growth mode at room temperature and the Stranski-Krastanov growth mode at high temperatures.

  8. Investigation on a compact in-line multimode-single-mode-multimode fiber structure

    NASA Astrophysics Data System (ADS)

    Yin, Bin; Li, Yang; Liu, Zhi-bo; Feng, Suchun; Bai, Yunlong; Xu, Yao; Jian, Shuisheng

    2016-06-01

    We carried out a detailed investigation on a compact in-line multimode single-mode multimode (MSM) fiber structure. Both theoretical modal and experimental setup were established to demonstrate the transmission characteristics and the corresponding responses of the applied strain and temperature. The proposed structure simply involves a section of the single-mode fiber (SMF) spliced to two sections of multimode fiber (MMF) and lead-in and lead-out SMFs. The excited environment-sensitive cladding modes together with the fundamental mode in the central SMF form a typical Mach-Zehnder interferometer (MZI). We analyzed the transmission characteristics of the different length of the middle SMF and the MMF in detail. In the experiment, we obtained the extinction ratio of the MSM fiber structure based MZI comb spectrum which was up to 20 dB, and sensitivities of 0.7096 pm/με (0-2000 με) and 44.12 pm/°C (10-70 °C), which proved the potential sensing applications of the proposed fiber structure.

  9. Effects Of Three-Dimensional Conducting Structures On Resistive Wall Modes

    SciTech Connect

    Villone, Fabio

    2008-11-01

    This paper illustrates the effect of three-dimensional conducting structures on the evolution of Resistive Wall Modes (RWM) occurring in toroidal fusion devices. The CarMa code is used to derive the model, which then is used to design a feedback controller of RWMs. Some examples of application to the ITER geometry are reported.

  10. The Relative Effects of Explicit Correction and Recasts on Two Target Structures via Two Communication Modes

    ERIC Educational Resources Information Center

    Yilmaz, Yucel

    2012-01-01

    This study investigated the effects of negative feedback type (i.e., explicit correction vs. recasts), communication mode (i.e., face-to-face communication vs. synchronous computer-mediated communication), and target structure salience (i.e., salient vs. nonsalient) on the acquisition of two Turkish morphemes. Forty-eight native speakers of…

  11. STS-48 crew with MODE-01 structural test article (STA) on OV-103's middeck

    NASA Technical Reports Server (NTRS)

    1991-01-01

    STS-48 Mission Specialist (MS) Mark N. Brown (left) and MS James F. Buchli construct Middeck Zero ('0') Gravity Dynamics Experiment 01 (MODE-01) structural test article (STA) on the middeck of the Earth-orbiting Discovery, Orbiter Vehicle (OV) 103. STA will investigate the nonlinear dynamics of truss structures. Behind the astronaut team are the starboard wall-mounted sleep restraints. The airlock hatch appears at the right.

  12. State-variable models of structures having rigid-body modes

    NASA Technical Reports Server (NTRS)

    Craig, Roy R., Jr.; Su, Tsu-Jeng; Ni, Zhenhua

    1990-01-01

    In cases where the equations of motion of a structure having rigid-body freedom are cast in state-variable form, generalized state rigid-body modes may be needed. It is possible to find a linearly-independent set of generalized vectors which transform an n x n matrix into the almost-diagonal Jordan form. Attention is presently given to equations governing these generalized eigenvectors, together with illustrative examples of the damped and undamped structure cases.

  13. Mode manipulation and near-THz absorptions in binary grating-graphene layer structures

    PubMed Central

    2014-01-01

    The excitation and absorption properties of grating coupled graphene surface plasmons were studied. It was found that whether a mode can be excited is mainly determined by the frequency of incident light and the duty ratio of gratings. In the structure consisting graphene bilayer, a blueshift of the excitation frequency existed when the distance between neighbor graphene layer were decreased gradually. In graphene-grating multilayer structures, a strong absorption (approximately 90% at maximum) was found in near-THz range. PMID:24559407

  14. Surface Structure and Growth Mode of Pd Deposited on Mo(110) Surface

    NASA Astrophysics Data System (ADS)

    Maehara, Y.; Kawanowa, H.; Gotoh, Y.

    The surface structure and growth mode of Pd/Mo(110) have been studied using reflection high energy electron diffraction (RHEED). The surface diagram of Pd on the Mo(110) substrate for deposition thickness versus substrate temperature was obtained. Four kinds of surface structures, namely α1, α2, β and γ, were observed. At less than 1 ML, α2 appeared in temperatures ranging from 400 to 1050°C and α1 appeared from RT to 400°C. α2 has a structure intermediate between those of Pd(111) and Mo(110), in which the dense direction of the layer is parallel to the [111]Mo orientation and their atomic row distances are coincident, resulting in formation of a long-period structure with a Mo surface, namely a coincident site lattice. The α1 structure is similar to the 1 × 1 structure. At more than 1.0 ML, β and γ structures appeared simultaneously in the temperature region from 500 to 950°C. However, at a high temperature region from 950 to 1050°C, the α2 structure was observed. β shows a one-dimensional ordered structure, in which Pd atoms line along [111]Mo. γ exhibits a 3 × 1 structure with the same atomic arrangement as the Mo(110) plane rotated at 70.5°. At greater than 2.0 ML, the Pd film grows in the Frank van der Merwe growth mode at a low temperature with accumulation of a Pd(111) layer, and in the Stranski Krastanov growth mode at a high temperature with two-dimensional growth of the γ structure followed by formation of flat crystallites.

  15. Metrology for graphene and 2D materials

    NASA Astrophysics Data System (ADS)

    Pollard, Andrew J.

    2016-09-01

    The application of graphene, a one atom-thick honeycomb lattice of carbon atoms with superlative properties, such as electrical conductivity, thermal conductivity and strength, has already shown that it can be used to benefit metrology itself as a new quantum standard for resistance. However, there are many application areas where graphene and other 2D materials, such as molybdenum disulphide (MoS2) and hexagonal boron nitride (h-BN), may be disruptive, areas such as flexible electronics, nanocomposites, sensing and energy storage. Applying metrology to the area of graphene is now critical to enable the new, emerging global graphene commercial world and bridge the gap between academia and industry. Measurement capabilities and expertise in a wide range of scientific areas are required to address this challenge. The combined and complementary approach of varied characterisation methods for structural, chemical, electrical and other properties, will allow the real-world issues of commercialising graphene and other 2D materials to be addressed. Here, examples of metrology challenges that have been overcome through a multi-technique or new approach are discussed. Firstly, the structural characterisation of defects in both graphene and MoS2 via Raman spectroscopy is described, and how nanoscale mapping of vacancy defects in graphene is also possible using tip-enhanced Raman spectroscopy (TERS). Furthermore, the chemical characterisation and removal of polymer residue on chemical vapour deposition (CVD) grown graphene via secondary ion mass spectrometry (SIMS) is detailed, as well as the chemical characterisation of iron films used to grow large domain single-layer h-BN through CVD growth, revealing how contamination of the substrate itself plays a role in the resulting h-BN layer. In addition, the role of international standardisation in this area is described, outlining the current work ongoing in both the International Organization of Standardization (ISO) and the

  16. Cu-PDC-bpa solid coordination frameworks (PDC=2,5-pyrindinedicarboxylate; bpa=1,2-DI(4-pyridil)ethane)): 2D and 3D structural flexibility producing a 3-c herringbone array next to ideal

    NASA Astrophysics Data System (ADS)

    Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, Miren-Karmele; Barandika, Gotzone; Antonia Señarís-Rodríguez, M.; Sánchez-Andújar, Manuel; Arriortua, María-Isabel

    2015-10-01

    Combination of polycarboxylate anions and dipyridyl ligands is an effective strategy to produce solid coordination frameworks (SCF) which are crystalline materials based on connections between metal ions through organic ligands. In this context, this work is focused on two novel CuII-based SCFs exhibiting PDC (2,5-pyridinedicarboxylate) and bpa (1,2-di(4-pyridyl)ethane), being the first structures reported in literature containing both ligands. Chemical formula are [Cu2[(PDC)2(bpa)(H2O)2]·3H2O·DMF (1), and [Cu2(PDC)2(bpa)(H2O)2]·7H2O (2), where DMF is dimethylformamide. Compounds 1 and 2 have been characterized by means of X-ray diffraction (XRD), infrared spectroscopy (IR), thermogravimetric (TG) analysis, differential thermal analysis (DTA) and dielectric measurements. The crystallographic analysis revealed that compounds 1 and 2 can be described as herringbone-type layers formed by helicoidal Cu-PDC-Cu chains connected through bpa ligands. Solvent molecules are crystallized between the layers, providing the inter-layer connections through hydrogen bonds. Differences between both compounds are attributable to the flexibility of bpa (in 2D) as well as to the 3D packing of the layers which is solvent dependent. This fact results in the fact that compound 2 is the most regular 3-c herringbone array reported so far. The structural dynamism of these networks is responsible for the crystalline to-amorphous to-crystalline (CAC) transformation from compound 1 to compound 2. Crystallochemical features for both compounds have also been studied and compared to similar 3-connected herringbone-arrays.

  17. Technical Review of the UNET2D Hydraulic Model

    SciTech Connect

    Perkins, William A.; Richmond, Marshall C.

    2009-05-18

    The Kansas City District of the US Army Corps of Engineers is engaged in a broad range of river management projects that require knowledge of spatially-varied hydraulic conditions such as velocities and water surface elevations. This information is needed to design new structures, improve existing operations, and assess aquatic habitat. Two-dimensional (2D) depth-averaged numerical hydraulic models are a common tool that can be used to provide velocity and depth information. Kansas City District is currently using a specific 2D model, UNET2D, that has been developed to meet the needs of their river engineering applications. This report documents a tech- nical review of UNET2D.

  18. ORION96. 2-d Finite Element Code Postprocessor

    SciTech Connect

    Sanford, L.A.; Hallquist, J.O.

    1992-02-02

    ORION is an interactive program that serves as a postprocessor for the analysis programs NIKE2D, DYNA2D, TOPAZ2D, and CHEMICAL TOPAZ2D. ORION reads binary plot files generated by the two-dimensional finite element codes currently used by the Methods Development Group at LLNL. Contour and color fringe plots of a large number of quantities may be displayed on meshes consisting of triangular and quadrilateral elements. ORION can compute strain measures, interface pressures along slide lines, reaction forces along constrained boundaries, and momentum. ORION has been applied to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  19. High-Q lattice mode matched structural resonances in terahertz metasurfaces

    NASA Astrophysics Data System (ADS)

    Xu, Ningning; Singh, Ranjan; Zhang, Weili

    2016-07-01

    The quality (Q) factor of metamaterial resonances is limited by the radiative and non-radiative losses. At terahertz frequencies, the dominant loss channel is radiative in nature since the non-radiative losses are low due to high conductivity of metals. Radiative losses could be suppressed by engineering the meta-atom structure. However, such suppression usually occurs at the fundamental resonance mode which is typically a closed mode resonance such as an inductive-capacitive resonance or a Fano resonance. Here, we report an order of magnitude enhancement in Q factor of all the structural eigenresonances of a split-ring resonator fueled by the lattice mode matching. We match the fundamental order diffractive mode to each of the odd and even eigenresonances, thus leading to a tremendous line-narrowing of all the resonances. Such precise tailoring and control of the structural resonances in a metasurface lattice could have potential applications in low-loss devices, sensing, and design of high-Q metamaterial cavities.

  20. Defect modes of one-dimensional photonic-crystal structure with a resonance nanocomposite layer

    NASA Astrophysics Data System (ADS)

    Moiseev, S. G.; Ostatochnikov, V. A.

    2016-08-01

    We have studied the defect modes of a structure of Fabry – Perot interferometer type, in which the layer separating Bragg mirrors is made of a heterogeneous composite material with metallic nanoscale inclusions. Effective optical characteristics of the nanocomposite material have resonance singularities in the visible region of the spectrum, which are conditioned by the surface plasmon resonance of metallic nanoparticles. It is shown that the spectral profile of the energy bandgap of the photonic structure can be modified by varying the volume fraction and size of nanoparticles. The interrelation of splitting and shift of defect modes with structural parameters of a nanocomposite layer is studied by means of a numerical – graphical method with allowance for the frequency dependences of phases and amplitudes of reflectances in Bragg mirrors.

  1. Defect modes of one-dimensional photonic-crystal structure with a resonance nanocomposite layer

    NASA Astrophysics Data System (ADS)

    Moiseev, S. G.; Ostatochnikov, V. A.

    2016-08-01

    We have studied the defect modes of a structure of Fabry - Perot interferometer type, in which the layer separating Bragg mirrors is made of a heterogeneous composite material with metallic nanoscale inclusions. Effective optical characteristics of the nanocomposite material have resonance singularities in the visible region of the spectrum, which are conditioned by the surface plasmon resonance of metallic nanoparticles. It is shown that the spectral profile of the energy bandgap of the photonic structure can be modified by varying the volume fraction and size of nanoparticles. The interrelation of splitting and shift of defect modes with structural parameters of a nanocomposite layer is studied by means of a numerical - graphical method with allowance for the frequency dependences of phases and amplitudes of reflectances in Bragg mirrors.

  2. Localization of surface modes along a periodic/quasiperiodic structure containing a left-handed material

    NASA Astrophysics Data System (ADS)

    Toledo-Solano, M.; Palomino-Ovando, M. A.; Lozada-Morales, R.

    2015-12-01

    We have investigated the optical properties of a one-dimensional (1-D) photonic periodic/quasiperiodic structure, designed as photonic crystal (PC)-Fibonacci (FN)-photonic crystal (PC) sections. The structure is composed of alternating layers of a right-handed material (RHM) and a left-handed material (LHM). The RHM dielectric function is frequency independent and the LHM (metamaterial) dielectric function and magnetic susceptibility are described according to the Drude model. Using attenuated total reflectivity geometry, we explore the coupling of light with the plasmons on the surface of the metamaterial layers of the hybrid structure. The excitation of surface modes in different frequency regions are investigated. We observed bands of surface modes with a significant selective spatial localization at which the intensity of the electric field is confined almost totally within one of the PC sections or within the FN one.

  3. Asymmetric modes decomposition in an overmoded relativistic backward wave oscillator

    SciTech Connect

    Zhang, Dian; Zhang, Jun Zhong, Huihuang; Jin, Zhenxing; Ju, Jinchuan

    2014-09-15

    Most of the investigated overmoded relativistic backward wave oscillators (RBWOs) are azimuthally symmetric; thus, they are designed through two dimensional (2-D) particle-in-cell (PIC) simulations. However, 2-D PIC simulations cannot reveal the effect of asymmetric modes on beam-wave interaction. In order to investigate whether asymmetric mode competition needs to be considered in the design of overmoded RBWOs, a numerical method of determining the composition of both symmetric and asymmetric modes in three dimensional (3-D) PIC simulations is introduced in this paper. The 2-D and 3-D PIC simulation results of an X-band overmoded RBWO are analyzed. Our analysis indicates that the 2-D and 3-D PIC simulation results of our device are quite different due to asymmetric mode competition. In fact, asymmetric surface waves, especially EH{sub 11} mode, can lead to serious mode competition when electron beam propagates near the surface of slow wave structures (SWSs). Therefore, additional method of suppressing asymmetric mode competition, such as adjusting the reflections at both ends of SWSs to decrease the Q-factor of asymmetric modes, needs to be utilized in the design of overmoded RBWOs. Besides, 3-D PIC simulation and modes decomposition are essential for designing overmoded RBWOs.

  4. Metacommunity structuring in stream networks: roles of dispersal mode, distance type, and regional environmental context

    PubMed Central

    Grönroos, Mira; Heino, Jani; Siqueira, Tadeu; Landeiro, Victor L; Kotanen, Juho; Bini, Luis M

    2013-01-01

    Within a metacommunity, both environmental and spatial processes regulate variation in local community structure. The strength of these processes may vary depending on species traits (e.g., dispersal mode) or the characteristics of the regions studied (e.g., spatial extent, environmental heterogeneity). We studied the metacommunity structuring of three groups of stream macroinvertebrates differing in their overland dispersal mode (passive dispersers with aquatic adults; passive dispersers with terrestrial adults; active dispersers with terrestrial adults). We predicted that environmental structuring should be more important for active dispersers, because of their better ability to track environmental variability, and that spatial structuring should be more important for species with aquatic adults, because of stronger dispersal limitation. We sampled a total of 70 stream riffle sites in three drainage basins. Environmental heterogeneity was unrelated to spatial extent among our study regions, allowing us to examine the effects of these two factors on metacommunity structuring. We used partial redundancy analysis and Moran's eigenvector maps based on overland and watercourse distances to study the relative importance of environmental control and spatial structuring. We found that, compared with environmental control, spatial structuring was generally negligible, and it did not vary according to our predictions. In general, active dispersers with terrestrial adults showed stronger environmental control than the two passively dispersing groups, suggesting that the species dispersing actively are better able to track environmental variability. There were no clear differences in the results based on watercourse and overland distances. The variability in metacommunity structuring among basins was not related to the differences in the environmental heterogeneity and spatial extent. Our study emphasized that (1) environmental control is prevailing in stream metacommunities

  5. Optimal design of a spectral readout type planar waveguide-mode sensor with a monolithic structure.

    PubMed

    Wang, Xiaomin; Fujimaki, Makoto; Kato, Takafumi; Nomura, Ken-Ichi; Awazu, Koichi; Ohki, Yoshimichi

    2011-10-10

    Optical planar waveguide-mode sensor is a promising candidate for highly sensitive biosensing techniques in fields such as protein adsorption, receptor-ligand interaction and surface bacteria adhesion. To make the waveguide-mode sensor system more realistic, a spectral readout type waveguide sensor is proposed to take advantage of its high speed, compactness and low cost. Based on our previously proposed monolithic waveguide-mode sensor composed of a SiO2 waveguide layer and a single crystalline Si layer [1], the mechanism for achieving high sensitivity is revealed by numerical simulations. The optimal achievable sensitivities for a series of waveguide structures are summarized in a contour map, and they are found to be better than those of previously reported angle-scan type waveguide sensors.

  6. Material characterization of structural adhesives in the lap shear mode. M.S. Thesis

    NASA Technical Reports Server (NTRS)

    Schenck, S. C.; Sancaktar, E.

    1983-01-01

    A general method for characterizing structural adhesives in the bonded lap shear mode is proposed. Two approaches in the form of semi-empirical and theoretical approaches are used. The semi-empirical approach includes Ludwik's and Zhurkov's equations to describe respectively, the failure stresses in the constant strain rate and constant stress loading modes with the inclusion of the temperature effects. The theoretical approach is used to describe adhesive shear stress-strain behavior with the use of viscoelastic or nonlinear elastic constitutive equations. Three different model adhesives are used in the simple lap shear mode with titanium adherends. These adhesives (one of which was developed at NASA Langley Research Center) are currently considered by NASA for possible aerospace applications. Use of different model adhesives helps in assessment of the generality of the method.

  7. Stable single-longitudinal-mode erbium-doped fiber laser with dual-ring structure

    NASA Astrophysics Data System (ADS)

    Yeh, Chien-Hung; Chen, Jhih-Yu; Chen, Hone-Zhang; Chow, Chi-Wai

    2016-01-01

    In this paper, we propose and demonstrate experimentally a stable erbium-doped fiber (EDF) laser with single-longitudinal-mode (SLM) output by employing dual-ring structure. By using the multiple ring architecture, the densely spaced longitudinal modes would be suppressed and generated a SLM lasing output. In the measurement, the wavelength can be tuned in the wavelengths of 1530.0-1560.0 nm. And the measured output powers and side-mode suppression ratios (SMSRs) are between 5.2 and 14.1 dBm and 30.4 and 39.8 dB, respectively. In addition, the output stabilities of wavelength and power in proposed fiber laser have also been discussed.

  8. Perspectives for spintronics in 2D materials

    NASA Astrophysics Data System (ADS)

    Han, Wei

    2016-03-01

    The past decade has been especially creative for spintronics since the (re)discovery of various two dimensional (2D) materials. Due to the unusual physical characteristics, 2D materials have provided new platforms to probe the spin interaction with other degrees of freedom for electrons, as well as to be used for novel spintronics applications. This review briefly presents the most important recent and ongoing research for spintronics in 2D materials.

  9. Component mode synthesis and large deflection vibrations of complex structures. [beams and trusses

    NASA Technical Reports Server (NTRS)

    Mei, C.

    1984-01-01

    The accuracy of the NASTRAN modal synthesis analysis was assessed by comparing it with full structure NASTRAN and nine other modal synthesis results using a nine-bay truss. A NASTRAN component mode transient response analysis was also performed on the free-free truss structure. A finite element method was developed for nonlinear vibration of beam structures subjected to harmonic excitation. Longitudinal deformation and inertia are both included in the formula. Tables show the finite element free vibration results with and without considering the effects of longitudinal deformation and inertia as well as the frequency ratios for a simply supported and a clamped beam subjected to a uniform harmonic force.

  10. Quantitative 2D liquid-state NMR.

    PubMed

    Giraudeau, Patrick

    2014-06-01

    Two-dimensional (2D) liquid-state NMR has a very high potential to simultaneously determine the absolute concentration of small molecules in complex mixtures, thanks to its capacity to separate overlapping resonances. However, it suffers from two main drawbacks that probably explain its relatively late development. First, the 2D NMR signal is strongly molecule-dependent and site-dependent; second, the long duration of 2D NMR experiments prevents its general use for high-throughput quantitative applications and affects its quantitative performance. Fortunately, the last 10 years has witnessed an increasing number of contributions where quantitative approaches based on 2D NMR were developed and applied to solve real analytical issues. This review aims at presenting these recent efforts to reach a high trueness and precision in quantitative measurements by 2D NMR. After highlighting the interest of 2D NMR for quantitative analysis, the different strategies to determine the absolute concentrations from 2D NMR spectra are described and illustrated by recent applications. The last part of the manuscript concerns the recent development of fast quantitative 2D NMR approaches, aiming at reducing the experiment duration while preserving - or even increasing - the analytical performance. We hope that this comprehensive review will help readers to apprehend the current landscape of quantitative 2D NMR, as well as the perspectives that may arise from it.

  11. A novel copper(II) complex constructed with mixed ligands of biphenyl-4,4'-dicarboxylic acid (H 2bpdc) and dipyrido[3,2-d:2',3'-f]quinoxaline (Dpq): Synthesis, structure, electrochemistry and electrocatalysis

    NASA Astrophysics Data System (ADS)

    Lin, HongYan; Wang, XiuLi; Hu, HaiLiang; Chen, BaoKuan; Liu, GuoCheng

    2009-03-01

    A novel metal-organic framework [Cu 2(bpdc) 2(Dpq) 2(H 2O)]·H 2O ( 1) has been obtained from hydrothermal reaction of copper chloride with the mixed ligands [biphenyl-4,4'-dicarboxylic acid (H 2bpdc) and dipyrido[3,2-d:2',3'-f]quinoxaline (Dpq)], and structurally characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction analysis. The unique feature is that there simultaneously exist two kinds of one-dimensional (1-D) zigzag polymeric chains in complex 1. Moreover, the 1-D polymeric chains are ultimately packed into a three-dimensional (3-D) supramolecular framework through two different hydrogen bonding interactions. The adjacent different chains are linked by C-H⋯O hydrogen bonding interactions, and the same kind chains are further connected through C-H⋯π stacking interactions. Additionally, the complex 1 was used as solid bulk-modifier to fabricate renewable carbon paste electrode (Cu-CPE) by the direct mixing method. The electrochemical behavior and electrocatalysis of Cu-CPE have been studied in detail. The results indicate that Cu-CPE give one-electron quasi-reversible redox waves in potential range of 400 to -300 mV due to the metal copper ion Cu(II)/Cu(I). The Cu-CPE showed good electrocatalytic activity toward the reduction of the bromate, nitrite and hydrogen peroxide. The electrocatalytic reduction peak currents of KBrO 3, KNO 2 and H 2O 2 showed a linear dependence on their concentrations. All of the results revealed that the Cu-CPE had a good reproducibility, remarkable long-term stability and especially good surface renewability by simple mechanical polishing in the event of surface fouling, which is important for practical application.

  12. Determining Transition State Geometries in Liquids Using 2D-IR

    SciTech Connect

    Harris, Charles; Cahoon, James F.; Sawyer, Karma R.; Schlegel, Jacob P.; Harris, Charles B.

    2007-12-11

    Many properties of chemical reactions are determined by the transition state connecting reactant and product, yet it is difficult to directly obtain any information about these short-lived structures in liquids. We show that two-dimensional infrared (2D-IR) spectroscopy can provide direct information about transition states by tracking the transformation of vibrational modes as a molecule crossed a transition state. We successfully monitored a simple chemical reaction, the fluxional rearrangement of Fe(CO)5, in which the exchange of axial and equatorial CO ligands causes an exchange of vibrational energy between the normal modes of the molecule. This energy transfer provides direct evidence regarding the time scale, transition state, and mechanism of the reaction.

  13. Imaging in 2D media

    NASA Astrophysics Data System (ADS)

    Medvedev, S. N.

    2015-10-01

    Stacking by CDP technique is inapplicable for processing of data from bottom seismic stations or acoustic sonobuoys. In addition, big amount of unknown velocity and structural parameters of the real layered medium do not allow these parameters to be defined by standard processing methods. Local sloped stacking is proposed for simultaneous obtaining the stacked tracks, travel time curve of a chosen wave, and the first derivative of this travel time curve. The additionally defined parameters are second derivative of this travel time curve and integrated average of squared travel time curve. These data are sufficient to reduce the amount of unknown parameters (down to one-two for each boundary) when layer-by-layer top-to-bottom processing. As a result, the stable estimates of velocity parameters of the layered (isotropic or anisotropic) medium can be obtained and stacked tracks obtained by local sloped staking can be transformed into boundaries in the time and depth sections.

  14. Laser direct writing of complex radially varying single-mode polymer waveguide structures

    NASA Astrophysics Data System (ADS)

    Kruse, Kevin; Peng, Jie; Middlebrook, Christopher T.

    2015-07-01

    Increasing board-to-board and chip-to-chip computational data rates beyond 12.5 Gbs will require the use of single-mode polymer waveguides (WGs) that have high bandwidths and are able to be wavelength division multiplexed. Laser direct writing (LDW) of polymer WGs provides a scalable and reconfigurable maskless procedure compared to common photolithography fabrication. LDW of straights and radial curves are readily achieved using predefined drive commands of the two-axis direct drive linear stage system. Using the laser direct write process for advanced WG structures requires stage-drive programming techniques that account for specified polymer material exposure durations. Creating advanced structures such as WG S-bends into single-mode polymer WG builds provides designers with the ability to affect pitch control, optical coupling, and reduce footprint requirements. Fabrication of single-mode polymer WG segmented radial arcs is achieved through a smooth radial arc user-programmed defined mathematical algorithm. Cosine and raised-sine S-bends are realized through a segmentation method where the optimal incremental step length and bend dimensions are controlled to achieve minimal structure loss. Laser direct written S-bends are compared with previously published photolithographic S-bend results using theoretical bend loss models. Fabrication results show that LDW is a viable method in the fabrication of advanced polymer WG structures.

  15. Role of metallic substrate on the plasmon modes in double-layer graphene structures

    NASA Astrophysics Data System (ADS)

    Cruz, G. Gonzalez de la

    2015-07-01

    Novel heterostructures combining different layered materials offer new opportunities for applications and fundamental studies of collective excitations driven by interlayer Coulomb interactions. In this work, we have investigated the influence of the metallic-like substrate on the plasmon spectrum of a double layer graphene system and a structure consisting of conventional two-dimensional electron gas (2DEG) immersed in a semiconductor quantum well and a graphene sheet with an interlayer separation of d. Long-range Coulomb interactions between substrate and graphene layered systems lead a new set of spectrum plasmons. At long wavelengths (q→0) the acoustic modes (ω~q) depend, besides on the carrier density in each layer, on the distance between the first carrier layer and the substrate in both structures. Furthermore, in the relativistic/nonrelativistic layered structure an undamped acoustic mode emerges for a certain interlayer critical distance dc. On the other hand, the optical plasmon modes emerging from the coupling of the double-layer systems and the substrate, both start at finite frequency at q=0 in contrast to the collective excitation spectrum ω~q1/2 reported in the literature for double-layer graphene structures.

  16. H-mode accelerating structures with permanent-magnet quadrupole beam focusing

    NASA Astrophysics Data System (ADS)

    Kurennoy, S. S.; Rybarcyk, L. J.; O'Hara, J. F.; Olivas, E. R.; Wangler, T. P.

    2012-09-01

    We have developed high-efficiency normal-conducting rf accelerating structures by combining H-mode resonator cavities and a transverse beam focusing by permanent-magnet quadrupoles (PMQ), for beam velocities in the range of a few percent of the speed of light. The shunt impedance of interdigital H-mode (IH-PMQ) structures is 10-20 times higher than that of a conventional drift-tube linac, while the transverse size is 4-5 times smaller. Results of the combined 3D modeling—electromagnetic computations, multiparticle beam-dynamics simulations with high currents, and thermal-stress analysis—for an IH-PMQ accelerator tank are presented. The accelerating-field profile in the tank is tuned to provide the best propagation of a 50-mA deuteron beam using coupled iterations of electromagnetic and beam-dynamics modeling. Measurements of a cold model of the IH-PMQ tank show a good agreement with the calculations. Examples of cross-bar H-mode structures with PMQ focusing for higher beam velocities are also presented. H-PMQ accelerating structures following a short radio-frequency quadrupole accelerator can be used both in the front end of ion linacs or in stand-alone applications.

  17. Recent Advances In Structural Vibration And Failure Mode Control In Mainland China: Theory, Experiments And Applications

    SciTech Connect

    Li Hui; Ou Jinping

    2008-07-08

    A number of researchers have been focused on structural vibration control in the past three decades over the world and fruit achievements have been made. This paper introduces the recent advances in structural vibration control including passive, active and semiactive control in mainland China. Additionally, the co-author extends the structural vibration control to failure mode control. The research on the failure mode control is also involved in this paper. For passive control, this paper introduces full scale tests of buckling-restrained braces conducted to investigate the performance of the dampers and the second-editor of the Code of Seismic Design for Buildings. For active control, this paper introduces the HMD system for wind-induced vibration control of the Guangzhou TV tower. For semiactive control, the smart damping devices, algorithms for semi-active control, design methods and applications of semi-active control for structures are introduced in this paper. The failure mode control for bridges is also introduced.

  18. A dual mode imaging array for damage detection in grout structures

    NASA Astrophysics Data System (ADS)

    Tian, Zhenhua; Yu, Lingyu; EL-Batanouny, Mohamed; Ziehl, Paul; Zhao, Liuxian

    2013-04-01

    Due to the heterogeneous nature of the cement-based materials, the ultrasonic waves in concrete exhibit highly scattering and attenuation, leading to the difficulty of concrete damaged detection. This paper presents a dual mode ultrasonic array imaging methodology that can map damage using Rayleigh surface waves and permanently installed piezoelectric sensors. The dual mode sensing integrates passive acoustic emission and active ultrasonic wave inspection. When a crack is developing, acoustic emission (AE) occurs and the disturbance can propagate outwards along the structure surface. A novel AE source imaging algorithm has been developed to detect and locate the AE source. Once the AE source is located, the sensor array switches to its active mode. For active sensing, one sensor in the array is used to generate Rayleigh wave for interrogation, while all the others are used as the wave receivers. All the sensory data are processed by the active ultrasonic array imaging algorithm. The proof-of-concept testing was performed on a grout specimen with representative dimensions. The passive array imaging algorithm was able to locate the AE source simulated by pencil lead break while active sensing imaging was able to detect the damage simulated by a hole. The duel mode imaging method is promising and economically beneficial for solving a key source localization problem in damage detection on large concrete structures.

  19. A Multi-Mode Blade Damping Control using Shunted Piezoelectric Transducers with Active Feedback Structure

    NASA Technical Reports Server (NTRS)

    Choi, Benjamin; Morrison, Carlos; Min, James

    2009-01-01

    The Structural Dynamics and. Mechanics branch (RXS) is developing smart adaptive structures to improve fan blade damping at resonances using piezoelectric (PE) transducers. In this presentation, only one shunted PE transducer was used to demonstrate active control of multi-mode blade resonance damping on a titanium alloy (Ti-6A1-4V) flat plate model, regardless of bending, torsion, and 2-stripe modes. This work would have a significant impact on the conventional passive shunt damping world because the standard feedback control design tools can now be used to design and implement electric shunt for vibration control. In other words, the passive shunt circuit components using massive inductors and. resistors for multi-mode resonance control can be replaced with digital codes. Furthermore, this active approach with multi patches can simultaneously control several modes in the engine operating range. Dr. Benjamin Choi presented the analytical and experimental results from this work at the Propulsion-Safety and. Affordable Readiness (P-SAR) Conference in March, 2009.

  20. EM 2dV1.0.F

    2012-01-05

    Code is for a layered electric medium with 2d structure. Includes air-earth interface at node z=2.. The electric ex and ez fields are calculated on edges of elemental grid and magnetic field hy is calculated on the face of the elemental grid. The code allows for a layered earth with 2d structures. Solutions of coupled first order Maxwell's equations are solved in the two dimensional environment using a finite- difference scheme on a staggered spationamore » and temporal grid.« less

  1. Mode coupling in hybrid square-rectangular lasers for single mode operation

    NASA Astrophysics Data System (ADS)

    Ma, Xiu-Wen; Huang, Yong-Zhen; Yang, Yue-De; Xiao, Jin-Long; Weng, Hai-Zhong; Xiao, Zhi-Xiong

    2016-08-01

    Mode coupling between a square microcavity and a Fabry-Pérot (FP) cavity is proposed and demonstrated for realizing single mode lasers. The modulations of the mode Q factor as simulation results are observed and single mode operation is obtained with a side mode suppression ratio of 46 dB and a single mode fiber coupling loss of 3.2 dB for an AlGaInAs/InP hybrid laser as a 300-μm-length and 1.5-μm-wide FP cavity connected to a vertex of a 10-μm-side square microcavity. Furthermore, tunable single mode operation is demonstrated with a continuous wavelength tuning range over 10 nm. The simple hybrid structure may shed light on practical applications of whispering-gallery mode microcavities in large-scale photonic integrated circuits and optical communication and interconnection.

  2. Single-Mode Projection Filters for Modal Parameter Identification for Flexible Structures

    NASA Technical Reports Server (NTRS)

    Huang, Jen-Kuang; Chen, Chung-Wen

    1988-01-01

    Single-mode projection filters are developed for eigensystem parameter identification from both analytical results and test data. Explicit formulations of these projection filters are derived using the orthogonal matrices of the controllability and observability matrices in the general sense. A global minimum optimization algorithm is applied to update the filter parameters by using the interval analysis method. The updated modal parameters represent the characteristics of the test data. For illustration of this new approach, a numerical simulation for the MAST beam structure is shown by using a one-dimensional global optimization algorithm to identify modal frequencies and damping. Another numerical simulation of a ten-mode structure is also presented by using a two-dimensional global optimization algorithm to illustrate the feasibility of the new method. The projection filters are practical for parallel processing implementation.

  3. Temporal genetic structure in a poecilogonous polychaete: the interplay of developmental mode and environmental stochasticity

    PubMed Central

    2014-01-01

    Background Temporal variation in the genetic structure of populations can be caused by multiple factors, including natural selection, stochastic environmental variation, migration, or genetic drift. In benthic marine species, the developmental mode of larvae may indicate a possibility for temporal genetic variation: species with dispersive planktonic larvae are expected to be more likely to show temporal genetic variation than species with benthic or brooded non-dispersive larvae, due to differences in larval mortality and dispersal ability. We examined temporal genetic structure in populations of Pygospio elegans, a poecilogonous polychaete with within-species variation in developmental mode. P. elegans produces either planktonic, benthic, or intermediate larvae, varying both among and within populations, providing a within-species test of the generality of a relationship between temporal genetic variation and larval developmental mode. Results In contrast to our expectations, our microsatellite analyses of P. elegans revealed temporal genetic stability in the UK population with planktonic larvae, whereas there was variation indicative of drift in temporal samples of the populations from the Baltic Sea, which have predominantly benthic and intermediate larvae. We also detected temporal variation in relatedness within these populations. A large temporal shift in genetic structure was detected in a population from the Netherlands, having multiple developmental modes. This shift could have been caused by local extiction due to extreme environmental conditions and (re)colonization by planktonic larvae from neighboring populations. Conclusions In our study of P. elegans, temporal genetic variation appears to be due to not only larval developmental mode, but also the stochastic environment of adults. Large temporal genetic shifts may be more likely in marine intertidal habitats (e.g. North Sea and Wadden Sea) which are more prone to environmental stochasticity than the

  4. Staring 2-D hadamard transform spectral imager

    DOEpatents

    Gentry, Stephen M.; Wehlburg, Christine M.; Wehlburg, Joseph C.; Smith, Mark W.; Smith, Jody L.

    2006-02-07

    A staring imaging system inputs a 2D spatial image containing multi-frequency spectral information. This image is encoded in one dimension of the image with a cyclic Hadamarid S-matrix. The resulting image is detecting with a spatial 2D detector; and a computer applies a Hadamard transform to recover the encoded image.

  5. A fast technique applied to the analysis of Resistive Wall Modes with 3D conducting structures

    SciTech Connect

    Rubinacci, Guglielmo Liu, Yueqiang

    2009-03-20

    This paper illustrates the development of a 'fast' technique for the analysis of Resistive Wall Modes (RWMs) in fusion devices with three-dimensional conducting structures, by means of the recently developed CarMa code. Thanks to its peculiar features, the computational cost scales almost linearly with the number of discrete unknowns. Some large scale problems are solved in configurations of interest for the International Thermonuclear Experimental Reactor (ITER)

  6. Studies of beam induced dipole-mode signals in accelerating structures at the SLC

    SciTech Connect

    Seidel, M.

    1997-06-01

    Beam emittance dilution by self induced transverse fields (wakefields) in accelerating structures is a key problem in linear accelerators. To minimize the wakefield effects the beam trajectory must be precisely centered within the structures. An efficient way to achieve this is to detect beam induced microwave signals in the lowest dipole mode band and to steer the beam by minimizing these signals. This paper briefly covers some experiences from SLC S-band structures, but mainly concentrates on results of a wakefield instrumentation scheme applied to a NLC prototype X-band structure and tested with beam in the SLC linac. A beam based in-situ structure straightness measurement is shown as well as results of beam steering experiments based on phase and amplitude detection of two separated modes in the structure. After centering the beam the reduction of the wakefield was demonstrated independently by probing it with a test bunch that is deflected by the residual wakefield at a short distance behind the drive bunch.

  7. Model updating of complex structures using the combination of component mode synthesis and Kriging predictor.

    PubMed

    Liu, Yang; Li, Yan; Wang, Dejun; Zhang, Shaoyi

    2014-01-01

    Updating the structural model of complex structures is time-consuming due to the large size of the finite element model (FEM). Using conventional methods for these cases is computationally expensive or even impossible. A two-level method, which combined the Kriging predictor and the component mode synthesis (CMS) technique, was proposed to ensure the successful implementing of FEM updating of large-scale structures. In the first level, the CMS was applied to build a reasonable condensed FEM of complex structures. In the second level, the Kriging predictor that was deemed as a surrogate FEM in structural dynamics was generated based on the condensed FEM. Some key issues of the application of the metamodel (surrogate FEM) to FEM updating were also discussed. Finally, the effectiveness of the proposed method was demonstrated by updating the FEM of a real arch bridge with the measured modal parameters. PMID:24634612

  8. Model Updating of Complex Structures Using the Combination of Component Mode Synthesis and Kriging Predictor

    PubMed Central

    Li, Yan; Wang, Dejun; Zhang, Shaoyi

    2014-01-01

    Updating the structural model of complex structures is time-consuming due to the large size of the finite element model (FEM). Using conventional methods for these cases is computationally expensive or even impossible. A two-level method, which combined the Kriging predictor and the component mode synthesis (CMS) technique, was proposed to ensure the successful implementing of FEM updating of large-scale structures. In the first level, the CMS was applied to build a reasonable condensed FEM of complex structures. In the second level, the Kriging predictor that was deemed as a surrogate FEM in structural dynamics was generated based on the condensed FEM. Some key issues of the application of the metamodel (surrogate FEM) to FEM updating were also discussed. Finally, the effectiveness of the proposed method was demonstrated by updating the FEM of a real arch bridge with the measured modal parameters. PMID:24634612

  9. Coupled 2D Ag nano-resonator chains for enhanced and spatially tailored second harmonic generation.

    PubMed

    Centini, Marco; Benedetti, Alessio; Sibilia, Concita; Bertolotti, Mario

    2011-04-25

    We report results of second harmonic generation calculations performed on Silver coupled 2D-nanoresonators. Coupling is responsible for the creation of resonant modes that can be localized on small portions of the structure or distributed over the whole structure. Different field profiles can be obtained by varying the parameters of the input field (i.e. the wavelength). The second harmonic generation nonlinear process is enhanced by the excitation of coupled surface plasmon polaritons. The emitted field is strongly affected by the linear properties of the structure behaving as a nano antenna. We note that different configurations of the pump field lead to different second harmonic far-field emission patterns. Also, we show that the angular emission of the second harmonic field contains information about the spatial location of the pump field hot spots at different frequencies. Applications to a new class of nano sources for single molecule fluorescence and sensors are proposed.

  10. Modified Adaptive Control for Region 3 Operation in the Presence of Wind Turbine Structural Modes

    NASA Technical Reports Server (NTRS)

    Frost, Susan Alane; Balas, Mark J.; Wright, Alan D.

    2010-01-01

    Many challenges exist for the operation of wind turbines in an efficient manner that is reliable and avoids component fatigue and failure. Turbines operate in highly turbulent environments resulting in aerodynamic loads that can easily excite turbine structural modes, possibly causing component fatigue and failure. Wind turbine manufacturers are highly motivated to reduce component fatigue and failure that can lead to loss of revenue due to turbine down time and maintenance costs. The trend in wind turbine design is toward larger, more flexible turbines that are ideally suited to adaptive control methods due to the complexity and expense required to create accurate models of their dynamic characteristics. In this paper, we design an adaptive collective pitch controller for a high-fidelity simulation of a utility-scale, variable-speed horizontal axis wind turbine operating in Region 3. The objective of the adaptive pitch controller is to regulate generator speed, accommodate wind gusts, and reduce the excitation of structural modes in the wind turbine. The control objective is accomplished by collectively pitching the turbine blades. The adaptive collective pitch controller for Region 3 was compared in simulations with a baseline classical Proportional Integrator (PI) collective pitch controller. The adaptive controller will demonstrate the ability to regulate generator speed in Region 3, while accommodating gusts, and reducing the excitation of certain structural modes in the wind turbine.

  11. Strain-effect for controlled growth mode and well-ordered structure of quaterrylene thin films

    NASA Astrophysics Data System (ADS)

    Hayakawa, Ryoma; Turak, Ayse; Zhang, XueNa; Hiroshiba, Nobuya; Dosch, Helmut; Chikyow, Toyohiro; Wakayama, Yutaka

    2010-07-01

    We investigated the evolution of quaterrylene thin films on SiO2 and on an octadecyltrichlorosilane self-assembled monolayer (OTS-SAM) to examine the impact of film strains on the growth processes and evolving structure. Surface modification by SAMs allowed tailoring of the growth process from a Stranski-Krastanov (SK) mode (layer-plus-island) on the SiO2 surface to a Frank-van der Merwe mode (layer-by-layer) on the OTS surface. Detailed structural analysis by x-ray diffraction techniques confirmed that the SK mode was driven by lattice strain in the initial wetting layers on the SiO2 surface. On the other hand, strain-free wetting layers were already formed at the beginning of growth on the OTS surface, thereby suppressing three-dimensional island formation. Moreover, the films on the SiO2 surface were found to incorporate high microstrain induced by crystal defects such as dislocations and a mosaic structure. In contrast, few crystal defects were present in the films on OTS surface, demonstrating that OTS treatment enables marked improvement of the molecular alignment. These results clearly indicate that the lattice strain induced by the molecular-substrate interaction is essential for controlling the overall growth process.

  12. Mode solver based on Gegenbauer polynomial expansion for cylindrical structures with arbitrary cross sections.

    PubMed

    Edee, Kofi; Abboud, Mira; Granet, Gérard; Cornet, Jean Francois; Gippius, Nikolay A

    2014-04-01

    We present a modal method for the computation of eigenmodes of cylindrical structures with arbitrary cross sections. These modes are found as eigenvectors of a matrix eigenvalue equation that is obtained by introducing a new coordinate system that takes into account the profile of the cross section. We show that the use of Hertz potentials is suitable for the derivation of this eigenvalue equation and that the modal method based on Gegenbauer expansion (MMGE) is an efficient tool for the numerical solution of this equation. Results are successfully compared for both perfectly conducting and dielectric structures. A complex coordinate version of the MMGE is introduced to solve the dielectric case. PMID:24695126

  13. 2D nanostructures for water purification: graphene and beyond.

    PubMed

    Dervin, Saoirse; Dionysiou, Dionysios D; Pillai, Suresh C

    2016-08-18

    Owing to their atomically thin structure, large surface area and mechanical strength, 2D nanoporous materials are considered to be suitable alternatives for existing desalination and water purification membrane materials. Recent progress in the development of nanoporous graphene based materials has generated enormous potential for water purification technologies. Progress in the development of nanoporous graphene and graphene oxide (GO) membranes, the mechanism of graphene molecular sieve action, structural design, hydrophilic nature, mechanical strength and antifouling properties and the principal challenges associated with nanopore generation are discussed in detail. Subsequently, the recent applications and performance of newly developed 2D materials such as 2D boron nitride (BN) nanosheets, graphyne, molybdenum disulfide (MoS2), tungsten chalcogenides (WS2) and titanium carbide (Ti3C2Tx) are highlighted. In addition, the challenges affecting 2D nanostructures for water purification are highlighted and their applications in the water purification industry are discussed. Though only a few 2D materials have been explored so far for water treatment applications, this emerging field of research is set to attract a great deal of attention in the near future.

  14. 2D nanostructures for water purification: graphene and beyond.

    PubMed

    Dervin, Saoirse; Dionysiou, Dionysios D; Pillai, Suresh C

    2016-08-18

    Owing to their atomically thin structure, large surface area and mechanical strength, 2D nanoporous materials are considered to be suitable alternatives for existing desalination and water purification membrane materials. Recent progress in the development of nanoporous graphene based materials has generated enormous potential for water purification technologies. Progress in the development of nanoporous graphene and graphene oxide (GO) membranes, the mechanism of graphene molecular sieve action, structural design, hydrophilic nature, mechanical strength and antifouling properties and the principal challenges associated with nanopore generation are discussed in detail. Subsequently, the recent applications and performance of newly developed 2D materials such as 2D boron nitride (BN) nanosheets, graphyne, molybdenum disulfide (MoS2), tungsten chalcogenides (WS2) and titanium carbide (Ti3C2Tx) are highlighted. In addition, the challenges affecting 2D nanostructures for water purification are highlighted and their applications in the water purification industry are discussed. Though only a few 2D materials have been explored so far for water treatment applications, this emerging field of research is set to attract a great deal of attention in the near future. PMID:27506268

  15. An efficient mode-based alternative to principal orthogonal modes in the order reduction of structural dynamic systems with grounded nonlinearities

    NASA Astrophysics Data System (ADS)

    Butcher, Eric A.; AL-Shudeifat, Mohammad A.

    2011-07-01

    An alternative order reduction technique, based on the local equivalent linear stiffness method (LELSM), is suggested in this paper and compared with the principal orthogonal decomposition (POD) and the linear-based order reductions of structural dynamic systems with grounded cubic and dead-zone nonlinearities. It is shown that the updated LELSM modes approximate the principal orthogonal modes (POMs) of these systems with high accuracy especially at initial conditions corresponding to the linear modes of these systems. The use of the POMs for order reduction of nonlinear structural dynamic systems, while previously shown to be effective, requires that the solution response matrix in space and time should be obtained a priori while the alternative LELSM technique in this paper has no such requirement. The methods are applied to illustrative 2-dof (two degree-of-freedom) and 40-dof spring-mass systems with cubic and dead-zone nonlinearities. The reduced models of these systems in physical coordinates, obtained via updated LELSM modes, have been found nearly equivalent to POD modal-based reduced models and more accurate than the linear-based reduced models. Like POD modal-based order reduction, LELSM modal-based order reduction gives in-phase time histories with the exact numerical solution of the full model for long time periods of simulation. As a result, the updated LELSM modes are proposed as an alternative to POMs in order reduction of structural dynamic systems with grounded nonlinearities.

  16. Design and optimization of 3-mode×12-core dual-ring structured few-mode multi-core fiber

    NASA Astrophysics Data System (ADS)

    Tu, Jiajing; Long, Keping; Saitoh, Kunimasa

    2016-12-01

    We adopt dual-ring structure (DRS) for the core arrangement of 3-mode (LP01, LP11a and LP11b)×12-core few-mode multi-core fiber (FM-MCF) and then introduce the design method for this DRS-FM-MCF. After investigating the characteristics such as differential mode delay (DMD), inter-core crosstalk (XT), threshold value of bending radius (Rpk), relative core multiplicity factor (RCMF) and cable cutoff wavelength (λcc), we present an optimized scheme for this DRS-FM-MCF. For the optimized DRS-FM-MCF, | DMD | is ≤ 100 ps / km over C+L band, the maximum XT at wavelength (λ) of 1625 nm achieves -33 dB/100 km, maximum Rpk is 11.03 cm, RCMF (LP01, LP11a and LP11b) reaches 25.49 and maximum λcc is ≤ 1530 nm. Compared with one-ring structure (ORS), DRS has much more space to enlarge core pitch (Λ) so that lower XT can be achieved. Furthermore, DRS has less confinement degree on mode than square-lattice structure (SLS) if Λ and cladding diameter (Dcl) are set at similar values. It means that it is easier for DRS to make sure λcc would not be larger than the lower limit of C+L bands. In this paper, DRS is proved as a suitable core arrangement for 3-mo