Science.gov

Sample records for 2d layered structure

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. Inkjet printing of 2D layered materials.

    PubMed

    Li, Jiantong; Lemme, Max C; Östling, Mikael

    2014-11-10

    Inkjet printing of 2D layered materials, such as graphene and MoS2, has attracted great interests for emerging electronics. However, incompatible rheology, low concentration, severe aggregation and toxicity of solvents constitute critical challenges which hamper the manufacturing efficiency and product quality. Here, we introduce a simple and general technology concept (distillation-assisted solvent exchange) to efficiently overcome these challenges. By implementing the concept, we have demonstrated excellent jetting performance, ideal printing patterns and a variety of promising applications for inkjet printing of 2D layered materials. PMID:25169938

  8. Layer Engineering of 2D Semiconductor Junctions.

    PubMed

    He, Yongmin; Sobhani, Ali; Lei, Sidong; Zhang, Zhuhua; Gong, Yongji; Jin, Zehua; Zhou, Wu; Yang, Yingchao; Zhang, Yuan; Wang, Xifan; Yakobson, Boris; Vajtai, Robert; Halas, Naomi J; Li, Bo; Xie, Erqing; Ajayan, Pulickel

    2016-07-01

    A new concept for junction fabrication by connecting multiple regions with varying layer thicknesses, based on the thickness dependence, is demonstrated. This type of junction is only possible in super-thin-layered 2D materials, and exhibits similar characteristics as p-n junctions. Rectification and photovoltaic effects are observed in chemically homogeneous MoSe2 junctions between domains of different thicknesses. PMID:27136275

  9. Synthesis, characterization and structure determination of two isotypes of a layered aluminophosphate with a new 2D network topology

    SciTech Connect

    Tuel, A. . E-mail: tuel@catalyse.cnrs.fr; Lorentz, Ch.; Gramlich, V.; Baerlocher, Ch.

    2005-07-15

    Two isotypes of a new layered aluminophosphate, further denoted MDAP-3 and MDAE-1, have been synthesized under hydrothermal conditions using N-methyl-1,3-propanediamine and N-methyl-ethylenediamine, respectively. MDAP-3, with the empirical formula [Al{sub 2}(HPO{sub 4})(PO{sub 4}){sub 2}](C{sub 4}N{sub 2}H{sub 14})(H{sub 2}O), crystallizes in the orthorhombic space group Pna2(1) (No. 33) with a=9.602(16)A, b=9.26(2)A, c=16.03(3)A, Z=4, R{sub 1}=0.0498 and wR{sub 2}=0.1217. The second solid, MDAE-1, with the empirical formula [Al{sub 2}(HPO{sub 4})(PO{sub 4}){sub 2}](C{sub 3}N{sub 2}H{sub 12})(H{sub 2}O), crystallizes in the same space group with a=9.4250(19)A, b=9.3170(19)A, c=15.907(3)A, Z=4, R{sub 1}=0.0407 and wR{sub 2}=0.0954. The two compounds possess the same layer topology. Inorganic layers contain PO{sub 3}=O, PO{sub 3}OH, AlO{sub 4} and AlO{sub 6} polyhedra, linked together to generate a new 4x8 net. MDAP-3 and MDAE-1 represent the first examples of two-dimensional layered aluminophosphates with the Al{sub 2}P{sub 3}O{sub 12} stoichiometry, and containing AlO{sub 6} octahedra.

  10. Organic carboxylate ligands tuned structural variations of two new Cd(II) coordination polymers: From 2D layer to 3D framework

    NASA Astrophysics Data System (ADS)

    Lv, Chang-Wei; Li, Jing; Liu, Yan-Wu; Li, Xia; Yuan, Zhi

    2015-11-01

    Two new Cd(II) coordination polymers, namely [Cd(4,4‧-sdb) (biimpy)]n·1.5n(H2O) (1) and [Cd2(Htci)2(biimpy)2]n (2) (4,4‧-H2sdb = 4,4‧-sulfonyldibenzoate, H3tci = tri(2-carboxyethyl)isocyanurate and biimpy = 2,6-bis(1-imdazoly)pyridine), have been synthesized by the hydrothermal reactions of Cd(NO3)2 and the mixed ligands of 4,4‧-H2sdb and biimpy or H3tci and biimpy. Single crystal X-ray structural analyses reveal that compound 1 features a 2D layered structure with 3-connected topology, and compound 2 features a 3D framework with 6-connected 6T8 topology. In addition, the thermal stabilities and luminescent properties of compounds 1 and 2 were also investigated.

  11. Contrasting 1D tunnel-structured and 2D layered polymorphs of V2O5: relating crystal structure and bonding to band gaps and electronic structure.

    PubMed

    Tolhurst, Thomas M; Leedahl, Brett; Andrews, Justin L; Marley, Peter M; Banerjee, Sarbajit; Moewes, Alexander

    2016-06-21

    New V2O5 polymorphs have risen to prominence as a result of their open framework structures, cation intercalation properties, tunable electronic structures, and wide range of applications. The application of these materials and the design of new, useful polymorphs requires understanding their defining structure-property relationships. We present a characterization of the band gap and electronic structure of nanowires of the novel ζ-phase and the orthorhombic α-phase of V2O5 using X-ray spectroscopy and density functional theory calculations. The band gap is found to decrease from 1.90 ± 0.20 eV in the α-phase to 1.50 ± 0.20 eV in the ζ-phase, accompanied by the loss of the α-phase's characteristic split-off dxy band in the ζ-phase. States of dxy origin continue to dominate the conduction band edge in the new polymorph but the inequivalence of the vanadium atoms and the increased local symmetry of [VO6] octahedra results in these states overlapping with the rest of the V 3d conduction band. ζ-V2O5 exhibits anisotropic conductivity along the b direction, defining a 1D tunnel, in contrast to α-V2O5 where the anisotropic conductivity is along the ab layers. We explain the structural origins of the differences in electronic properties that exist between the α- and ζ-phase. PMID:27230816

  12. Recent developments in 2D layered inorganic nanomaterials for sensing

    NASA Astrophysics Data System (ADS)

    Kannan, Padmanathan Karthick; Late, Dattatray J.; Morgan, Hywel; Rout, Chandra Sekhar

    2015-08-01

    Two dimensional layered inorganic nanomaterials (2D-LINs) have recently attracted huge interest because of their unique thickness dependent physical and chemical properties and potential technological applications. The properties of these layered materials can be tuned via both physical and chemical processes. Some 2D layered inorganic nanomaterials like MoS2, WS2 and SnS2 have been recently developed and employed in various applications, including new sensors because of their layer-dependent electrical properties. This article presents a comprehensive overview of recent developments in the application of 2D layered inorganic nanomaterials as sensors. Some of the salient features of 2D materials for different sensing applications are discussed, including gas sensing, electrochemical sensing, SERS and biosensing, SERS sensing and photodetection. The working principles of the sensors are also discussed together with examples.

  13. Alloyed 2D Metal-Semiconductor Atomic Layer Junctions.

    PubMed

    Kim, Ah Ra; Kim, Yonghun; Nam, Jaewook; Chung, Hee-Suk; Kim, Dong Jae; Kwon, Jung-Dae; Park, Sang Won; Park, Jucheol; Choi, Sun Young; Lee, Byoung Hun; Park, Ji Hyeon; Lee, Kyu Hwan; Kim, Dong-Ho; Choi, Sung Mook; Ajayan, Pulickel M; Hahm, Myung Gwan; Cho, Byungjin

    2016-03-01

    Heterostructures of compositionally and electronically variant two-dimensional (2D) atomic layers are viable building blocks for ultrathin optoelectronic devices. We show that the composition of interfacial transition region between semiconducting WSe2 atomic layer channels and metallic NbSe2 contact layers can be engineered through interfacial doping with Nb atoms. WxNb1-xSe2 interfacial regions considerably lower the potential barrier height of the junction, significantly improving the performance of the corresponding WSe2-based field-effect transistor devices. The creation of such alloyed 2D junctions between dissimilar atomic layer domains could be the most important factor in controlling the electronic properties of 2D junctions and the design and fabrication of 2D atomic layer devices. PMID:26839956

  14. Van der Waals stacked 2D layered materials for optoelectronics

    NASA Astrophysics Data System (ADS)

    Zhang, Wenjing; Wang, Qixing; Chen, Yu; Wang, Zhuo; Wee, Andrew T. S.

    2016-06-01

    The band gaps of many atomically thin 2D layered materials such as graphene, black phosphorus, monolayer semiconducting transition metal dichalcogenides and hBN range from 0 to 6 eV. These isolated atomic planes can be reassembled into hybrid heterostructures made layer by layer in a precisely chosen sequence. Thus, the electronic properties of 2D materials can be engineered by van der Waals stacking, and the interlayer coupling can be tuned, which opens up avenues for creating new material systems with rich functionalities and novel physical properties. Early studies suggest that van der Waals stacked 2D materials work exceptionally well, dramatically enriching the optoelectronics applications of 2D materials. Here we review recent progress in van der Waals stacked 2D materials, and discuss their potential applications in optoelectronics.

  15. Ab initio modeling of 2D layered organohalide lead perovskites.

    PubMed

    Fraccarollo, Alberto; Cantatore, Valentina; Boschetto, Gabriele; Marchese, Leonardo; Cossi, Maurizio

    2016-04-28

    A number of 2D layered perovskites A2PbI4 and BPbI4, with A and B mono- and divalent ammonium and imidazolium cations, have been modeled with different theoretical methods. The periodic structures have been optimized (both in monoclinic and in triclinic systems, corresponding to eclipsed and staggered arrangements of the inorganic layers) at the DFT level, with hybrid functionals, Gaussian-type orbitals and dispersion energy corrections. With the same methods, the various contributions to the solid stabilization energy have been discussed, separating electrostatic and dispersion energies, organic-organic intralayer interactions and H-bonding effects, when applicable. Then the electronic band gaps have been computed with plane waves, at the DFT level with scalar and full relativistic potentials, and including the correlation energy through the GW approximation. Spin orbit coupling and GW effects have been combined in an additive scheme, validated by comparing the computed gap with well known experimental and theoretical results for a model system. Finally, various contributions to the computed band gaps have been discussed on some of the studied systems, by varying some geometrical parameters and by substituting one cation in another's place. PMID:27131557

  16. Ab initio modeling of 2D layered organohalide lead perovskites

    NASA Astrophysics Data System (ADS)

    Fraccarollo, Alberto; Cantatore, Valentina; Boschetto, Gabriele; Marchese, Leonardo; Cossi, Maurizio

    2016-04-01

    A number of 2D layered perovskites A2PbI4 and BPbI4, with A and B mono- and divalent ammonium and imidazolium cations, have been modeled with different theoretical methods. The periodic structures have been optimized (both in monoclinic and in triclinic systems, corresponding to eclipsed and staggered arrangements of the inorganic layers) at the DFT level, with hybrid functionals, Gaussian-type orbitals and dispersion energy corrections. With the same methods, the various contributions to the solid stabilization energy have been discussed, separating electrostatic and dispersion energies, organic-organic intralayer interactions and H-bonding effects, when applicable. Then the electronic band gaps have been computed with plane waves, at the DFT level with scalar and full relativistic potentials, and including the correlation energy through the GW approximation. Spin orbit coupling and GW effects have been combined in an additive scheme, validated by comparing the computed gap with well known experimental and theoretical results for a model system. Finally, various contributions to the computed band gaps have been discussed on some of the studied systems, by varying some geometrical parameters and by substituting one cation in another's place.

  17. Transformation from a 2D stacked layer to 3D interpenetrated framework by changing the spacer functionality: synthesis, structure, adsorption, and magnetic properties.

    PubMed

    Maji, Tapas Kumar; Ohba, Masaaki; Kitagawa, Susumu

    2005-12-12

    Two novel coordination polymers of Cu(II), viz. [Cu(bipy)(1,4-napdc)(H2O)2]n and {[Cu(bpe)1.5(1,4-napdc)](H2O)}n (bipy=4,4'-bipyridine; bpe=1,2-bis(4-pyridyl)ethane; 1,4-napdc2-=1,4-naphthalenedicarboxylate), have been synthesized and structurally characterized by changing only the pillar motifs. Both the compounds crystallize by slow evaporation from the ammoniacal solution of the as-synthesized solid. Framework 1 crystallizes in monoclinic crystal system, space group P2/n (No. 13), with a=11.028(19) A, b=11.16(3) A, c=7.678(13) A, beta=103.30(5) degrees, and Z=2. Framework 2 crystallizes in triclinic system, space group, P (No. 2), a=10.613(4) A, b=10.828(10) A, c=13.333(9) A, alpha=85.25(9) degrees, beta=82.59(6) degrees, gamma=60.37(5) degrees, and Z=2. The structure determination reveals that has a 2D network based on rectangular grids, where each Cu(II) is in 4+2 coordination mode. The 2D networks stacked in a staggered manner through the pi-pi interaction to form a 3D supramolecular network. In the case of, a {Cu(bpe)1.5}n ladder connected by 1,4-napdc2- results a 2D cuboidal bilayer network and each bilayer network is interlocked by two adjacent identical network (upper and lower) forming 3-fold interpenetrated 3D framework with small channel along the c-axis, which accommodates two water molecules. The TGA and XRPD measurements reveal that both the frameworks are stable after dehydration. Adsorption measurements (N2, CO2, and different solvents, like H2O, MeOH, etc.) were carried out for both frameworks. Framework shows type-II sorption profile with N2 in contrast to H2O and MeOH, which are chemisorbed in the framework. In case of, only H2O molecules can diffuse into the micropore, whereas N2, CO2, and MeOH cannot be adsorbed, as corroborated by the smaller channel aperture. The low-temperature (300-2 K) magnetic measurement of and reveals that both are weakly antiferromagnetically coupled (J=-1.85 cm-1, g=2.02; J=-0.153 cm-1, g=2.07), which is correlated

  18. Interplay between the structural and magnetic probes in the elucidation of the structure of a novel 2D layered [V4O4(OH)2(O2CC6H4CO2)4]·DMF.

    PubMed

    Djerdj, Igor; Škapin, Srečo D; Ceh, Miran; Jagličić, Zvonko; Pajić, Damir; Kozlevčar, Bojan; Orel, Bojan; Orel, Zorica Crnjak

    2012-01-14

    The title compound has been synthesized under solvothermal conditions by reacting vanadium(V) oxytriisopropoxide with terephthalic acid in N,N-dimethylformamide. A combination of synchrotron powder diffraction, infrared spectroscopy, scanning and transmission electron microscopy, and thermal and chemical analysis elucidated the chemical, structural and microstructural features of a new 2D layered inorganic-organic framework. Due to the low-crystallinity of the final material, its crystal structure has been solved from synchrotron X-ray powder diffraction data using a direct space global optimization technique and subsequent constraint Rietveld refinement. [V(4)O(4)(OH)(2)(O(2)CC(6)H(4)CO(2))(4)]·DMF crystallizes in the monoclinic system (space group P2/m (No. 10)); cell parameters: a = 20.923(4) Å, b = 5.963(4) Å, c = 20.425(1) Å, β = 123.70(6)°, V = 2120.1(9) Å(3), Z = 2. The overall structure can be described as an array of parallel 2D layers running along [-101] direction, consisting of two types of vanadium oxidation states and coordination polyhedra: face-shared trigonal prisms (V(4+)) and distorted corner-shared square pyramids (V(5+)). Both configurations form independent parallel chains oriented along the 2-fold symmetry crystallographic b-axis mutually interlinked with terephthalate ligands in a monodentate mode perpendicular to it. The morphology of the compound exhibits long nanofibers, with the growth direction along the layered [-101] axis. The magnetic susceptibility measurements show that the magnetic properties of [V(4)O(4)(OH)(2)(O(2)CC(6)H(4)CO(2))(4)]·DMF can be described by a linear antiferromagnetic chain model, with the isotropic exchange interaction of J = -75 K between the nearest V(4+) neighbours of S = 1/2. PMID:22042096

  19. 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.

  20. 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

  1. 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

  2. Interpretive 2-D treatment of scrape-off-layer plasmas

    SciTech Connect

    Umansky, M.; Allen, A.; Daughton, W.

    1996-12-31

    The width of the scrape-off-layer in a tokamak is determined by cross field transport. In Alcator C-mod the plasma parameters in the scrape-off-layer are measured at upstream and divertor plate locations. We solve a 2-D scrape-off-layer heat conduction equation in the flux geometry (as determined by EFIT) of the C-mod experiment. Bolometric measurements are utilized for the radiative loss term. We use the end wall probe measurements of electron temperature as a boundary condition and the fast scanning probe measurements of upstream temperature are treated as constraints to determine the cross field transport and thermal conductivity. Results are compared with 1-D onion-skin-model predictions.

  3. 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.

  4. Spotting 2D atomic layers on aluminum nitride thin films.

    PubMed

    Chandrasekar, Hareesh; Bharadwaj B, Krishna; Vaidyuala, Kranthi Kumar; Suran, Swathi; Bhat, Navakanta; Varma, Manoj; Srinivasan Raghavan

    2015-10-23

    Substrates for 2D materials are important for tailoring their fundamental properties and realizing device applications. Aluminum nitride (AIN) films on silicon are promising large-area substrates for such devices in view of their high surface phonon energies and reasonably large dielectric constants. In this paper epitaxial layers of AlN on 2″ Si wafers have been investigated as a necessary first step to realize devices from exfoliated or transferred atomic layers. Significant thickness dependent contrast enhancements are both predicted and observed for monolayers of graphene and MoS2 on AlN films as compared to the conventional SiO2 films on silicon, with calculated contrast values approaching 100% for graphene on AlN as compared to 8% for SiO2 at normal incidences. Quantitative estimates of experimentally measured contrast using reflectance spectroscopy show very good agreement with calculated values. Transistors of monolayer graphene on AlN films are demonstrated, indicating the feasibility of complete device fabrication on the identified layers. PMID:26422387

  5. Spotting 2D atomic layers on aluminum nitride thin films

    NASA Astrophysics Data System (ADS)

    Chandrasekar, Hareesh; Bharadwaj B, Krishna; Vaidyuala, Kranthi Kumar; Suran, Swathi; Bhat, Navakanta; Varma, Manoj; Raghavan, Srinivasan

    2015-10-01

    Substrates for 2D materials are important for tailoring their fundamental properties and realizing device applications. Aluminum nitride (AIN) films on silicon are promising large-area substrates for such devices in view of their high surface phonon energies and reasonably large dielectric constants. In this paper epitaxial layers of AlN on 2″ Si wafers have been investigated as a necessary first step to realize devices from exfoliated or transferred atomic layers. Significant thickness dependent contrast enhancements are both predicted and observed for monolayers of graphene and MoS2 on AlN films as compared to the conventional SiO2 films on silicon, with calculated contrast values approaching 100% for graphene on AlN as compared to 8% for SiO2 at normal incidences. Quantitative estimates of experimentally measured contrast using reflectance spectroscopy show very good agreement with calculated values. Transistors of monolayer graphene on AlN films are demonstrated, indicating the feasibility of complete device fabrication on the identified layers.

  6. Frictional drag between two dilute 2D hole layers

    NASA Astrophysics Data System (ADS)

    Pillarisetty, R.; Noh, H.; Tsui, D. C.; de Poortere, E. P.; Tutuc, E.; Shayegan, M.

    2002-03-01

    We present results of drag measurements on 2D hole systems in the low density limit (rs ranging from 19 to 39), close to their apparent B=0 metal to insulator transitions at p ~ 8.5×10^9 cm-2. The drag resistivity(ρ_D) of our sample, with a 300 Å center to center quantum well separation, is 1.5 kΩ/ Box for 1.5×10^10 cm-2 at 1 K. This is sufficiently large to allow measurements at dilution fridge temperatures to study whether the 2D hole systems show non-Fermi liquid behavior. We find that for Talt0.5T_F, the data exhibit a slightly stronger than T^2 dependence. As the temperature is further increased we find a crossover to a linear dependence, and ρ_D/T^2 vs T exhibits a peak similar to that observed in previous experiments involving phonon mediated electron-electron scattering and plasmon enhancement. Unlike these previous reports, which exhibited a local maxima in ρD around matched densities, our samples show a clearly monotonic dependence upon either layer density. These results will be discussed in light of interaction effects expected in such a large rs regime.

  7. Nonrigid 2D registration of fluoroscopic coronary artery image sequence with layered motion

    NASA Astrophysics Data System (ADS)

    Park, Taewoo; Jung, Hoyup; Yun, Il Dong

    2016-03-01

    We present a new method for nonrigid registration of coronary artery models with layered motion information. 2D nonrigid registration method is proposed that brings layered motion information into correspondence with fluoroscopic angiograms. The registered model is overlaid on top of interventional angiograms to provide surgical assistance during image-guided chronic total occlusion procedures. The proposed methodology is divided into two parts: layered structures alignments and local nonrigid registration. In the first part, inpainting method is used to estimate a layered rigid transformation that aligns layered motion information. In the second part, a nonrigid registration method is implemented and used to compensate for any local shape discrepancy. Experimental evaluation conducted on a set of 7 fluoroscopic angiograms results in a reduced target registration error, which showed the effectiveness of the proposed method over single layered approach.

  8. Turbulent flow over a surface-mounted 2-D block in thermally-stratified boundary layers

    NASA Astrophysics Data System (ADS)

    Zhang, W.; Markfort, C. D.; Porte-Agel, F.

    2013-12-01

    Turbulent boundary-layer flows over complex topography have been of great interest in the atmospheric sciences and wind engineering communities. The geometry of the topography, surface characteristics and atmospheric thermal stability play important roles in determining momentum and scalar flux distribution. Studies of turbulent flow over simplified topography, such as 2-D or 3-D blocks and 2-D or 3-D sinusoidal hills, conducted under neutrally stratified boundary-layer conditions have provided insightful information of fluid dynamics. However, atmospheric thermal stability has rarely been incorporated into laboratory simulations, in particular, wind-tunnel experiments. Extension of such studies in thermally-stratified wind tunnels will fill this gap and advance our understanding of the underlying physics of flow over complex topography. Additionally, experimental data are useful for the development of new parameterizations for surface fluxes and validation of numerical models such as Large-Eddy Simulation (LES). A series of experiments involving neutral and thermally-stratified boundary-layer flows over a surface-mounted 2-D block, conducted at the Saint Anthony Falls Laboratory boundary-layer wind tunnel, will be presented. The 2-D block, with a width to height ratio of 2:1, occupied the lowest 25% of the turbulent boundary layer. Thermal stratification of the boundary layer was achieved by independently controlling the temperature of both the airflow, the test section floor and block surfaces. Measurements using high-resolution PIV, x-wire/cold-wire anemometry, thermal-couples and surface heat flux sensors were made to identify and quantify the turbulent flow properties, including the size of the recirculation zone, coherent vortex structures and the subsequent boundary layer recovery. Emphasis will be put on addressing thermal stability effects on momentum and scalar flux distribution.

  9. Dual Element Intercalation into 2D Layered Bi₂Se₃ Nanoribbons.

    PubMed

    Chen, Karen P; Chung, Frank R; Wang, Mengjing; Koski, Kristie J

    2015-04-29

    We demonstrate the intercalation of multiple zero-valent atomic species into two-dimensional (2D) layered Bi2Se3 nanoribbons. Intercalation is performed chemically through a stepwise combination of disproportionation redox reactions, hydrazine reduction, or carbonyl decomposition. Traditional intercalation is electrochemical thus limiting intercalant guests to a single atomic species. We show that multiple zero-valent atoms can be intercalated through this chemical route into the host lattice of a 2D crystal. Intermetallic species exhibit unique structural ordering demonstrated in a variety of superlattice diffraction patterns. We believe this method is general and can be used to achieve a wide variety of new 2D materials previously inaccessible. PMID:25851420

  10. 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

  11. Homogenization models for 2-D grid structures

    NASA Technical Reports Server (NTRS)

    Banks, H. T.; Cioranescu, D.; Rebnord, D. A.

    1992-01-01

    In the past several years, we have pursued efforts related to the development of accurate models for the dynamics of flexible structures made of composite materials. Rather than viewing periodicity and sparseness as obstacles to be overcome, we exploit them to our advantage. We consider a variational problem on a domain that has large, periodically distributed holes. Using homogenization techniques we show that the solution to this problem is in some topology 'close' to the solution of a similar problem that holds on a much simpler domain. We study the behavior of the solution of the variational problem as the holes increase in number, but decrease in size in such a way that the total amount of material remains constant. The result is an equation that is in general more complex, but with a domain that is simply connected rather than perforated. We study the limit of the solution as the amount of material goes to zero. This second limit will, in most cases, retrieve much of the simplicity that was lost in the first limit without sacrificing the simplicity of the domain. Finally, we show that these results can be applied to the case of a vibrating Love-Kirchhoff plate with Kelvin-Voigt damping. We rely heavily on earlier results of (Du), (CS) for the static, undamped Love-Kirchhoff equation. Our efforts here result in a modification of those results to include both time dependence and Kelvin-Voigt damping.

  12. Layer-by-Layer Assembled 2D Montmorillonite Dielectrics for Solution-Processed Electronics.

    PubMed

    Zhu, Jian; Liu, Xiaolong; Geier, Michael L; McMorrow, Julian J; Jariwala, Deep; Beck, Megan E; Huang, Wei; Marks, Tobin J; Hersam, Mark C

    2016-01-01

    Layer-by-layer assembled 2D montmorillonite nanosheets are shown to be high-performance, solution-processed dielectrics. These scalable and spatially uniform sub-10 nm thick dielectrics yield high areal capacitances of ≈600 nF cm(-2) and low leakage currents down to 6 × 10(-9) A cm(-2) that enable low voltage operation of p-type semiconducting single-walled carbon nanotube and n-type indium gallium zinc oxide field-effect transistors. PMID:26514248

  13. 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.

  14. 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.

  15. 2D numerical simulation of the resistive reconnection layer

    SciTech Connect

    D. A. Uzdensky; R. M. Kulsrud

    2000-07-21

    In this paper the authors present a two-dimensional numerical simulation of a reconnection current layer in incompressible resistive magnetohydrodynamics with uniform resistivity in the limit of very large Lundquist numbers. They use realistic boundary conditions derived consistently from the outside magnetic field, and they also take into account the effect of the backpressure from flow into the separatrix region. They find that within a few Alfven times the system reaches a steady state consistent with the Sweet-Parker model, even if the initial state is Petschek-like.

  16. 2D Numerical Simulation of the Resistive Reconnection Layer

    SciTech Connect

    Kulsrud, R.M.; Uzdensky, D.A.

    1999-03-01

    In this paper we present a two-dimensional numerical simulation of a reconnection current layer in incompressible resistive magnetohydrodynamics with uniform resistivity in the limit of very large Lundquist numbers. We use realistic boundary conditions derived consistently from the outside magnetic field, and we also take into account the effect of the back pressure from flow into the separatrix region. We find that within a few Alfvén times the system reaches a steady state consistent with the Sweet-Parker model, even if the initial state is Petschek-like.

  17. Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers

    DOE PAGESBeta

    Anasori, Babak; Shi, Chenyang; Moon, Eun Ju; Xie, Yu; Voigt, Cooper A.; Kent, Paul R. C.; May, Steven J.; Billinge, Simon J. L.; Barsoum, Michel W.; Gogotsi, Yury

    2016-02-24

    In this paper, a transition from metallic to semiconducting-like behavior has been demonstrated in two-dimensional (2D) transition metal carbides by replacing titanium with molybdenum in the outer transition metal (M) layers of M3C2 and M4C3 MXenes. The MXene structure consists of n + 1 layers of near-close packed M layers with C or N occupying the octahedral site between them in an [MX]nM arrangement. Recently, two new families of ordered 2D double transition metal carbides MXenes were discovered, M'2M"C2 and M'2M"2C3 – where M' and M" are two different early transition metals, such as Mo, Cr, Ta, Nb, V, andmore » Ti. The M' atoms only occupy the outer layers and the M" atoms fill the middle layers. In other words, M' atomic layers sandwich the middle M"–C layers. Using X-ray atomic pair distribution function (PDF) analysis on Mo2TiC2 and Mo2Ti2C3 MXenes, we present the first quantitative analysis of structures of these novel materials and experimentally confirm that Mo atoms are in the outer layers of the [MC]nM structures. The electronic properties of these Mo-containing MXenes are compared with their Ti3C2 counterparts, and are found to be no longer metallic-like conductors; instead the resistance increases mildly with decreasing temperatures. Density functional theory (DFT) calculations suggest that OH terminated Mo–Ti MXenes are semiconductors with narrow band gaps. Measurements of the temperature dependencies of conductivities and magnetoresistances have confirmed that Mo2TiC2Tx exhibits semiconductor-like transport behavior, while Ti3C2Tx is a metal. Finally, this finding opens new avenues for the control of the electronic and optical applications of MXenes and for exploring new applications, in which semiconducting properties are required.« less

  18. 2D imaging of functional structures in perfused pig heart

    NASA Astrophysics Data System (ADS)

    Kessler, Manfred D.; Cristea, Paul D.; Hiller, Michael; Trinks, Tobias

    2002-06-01

    In 2000 by 2D-imaging we were able for the first time to visualize in subcellular space functional structures of myocardium. For these experiments we used hemoglobin-free perfused pig hearts in our lab. Step by step we learned to understand the meaning of subcellular structures. Principally, the experiment revealed that in subcellular space very fast changes of light scattering can occur. Furthermore, coefficients of different parameters were determined on the basis of multicomponent system theory.

  19. 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

  20. A cyclo‐P6 Ligand Complex for the Formation of Planar 2D Layers

    PubMed Central

    Heindl, Claudia; Peresypkina, Eugenia V.; Lüdeker, David; Brunklaus, Gunther; Virovets, Alexander V.

    2016-01-01

    Abstract The all‐phosphorus analogue of benzene, stabilized as middle deck in triple‐decker complexes, is a promising building block for the formation of graphene‐like sheet structures. The reaction of [(CpMo)2(μ,η6:η6‐P6)] (1) with CuX (X=Br, I) leads to self‐assembly into unprecedented 2D networks of [{(CpMo)2P6}(CuBr)4]n (2) and [{(CpMo)2P6}(CuI)2]n (3). X‐ray structural analyses show a unique deformation of the previously planar cyclo‐P6 ligand. This includes bending of one P atom in an envelope conformation as well as a bisallylic distortion. Despite this, 2 and 3 form planar layers. Both polymers were furthermore analyzed by 31P{1H} magic angle spinning (MAS) NMR spectroscopy, revealing signals corresponding to six non‐equivalent phosphorus sites. A peak assignment is achieved by 2D correlation spectra as well as by DFT chemical shift computations. PMID:26711699

  1. A cyclo-P6 Ligand Complex for the Formation of Planar 2D Layers.

    PubMed

    Heindl, Claudia; Peresypkina, Eugenia V; Lüdeker, David; Brunklaus, Gunther; Virovets, Alexander V; Scheer, Manfred

    2016-02-01

    The all-phosphorus analogue of benzene, stabilized as middle deck in triple-decker complexes, is a promising building block for the formation of graphene-like sheet structures. The reaction of [(CpMo)2 (μ,η(6) :η(6) -P6 )] (1) with CuX (X=Br, I) leads to self-assembly into unprecedented 2D networks of [{(CpMo)2 P6 }(CuBr)4 ]n (2) and [{(CpMo)2 P6 }(CuI)2 ]n (3). X-ray structural analyses show a unique deformation of the previously planar cyclo-P6 ligand. This includes bending of one P atom in an envelope conformation as well as a bisallylic distortion. Despite this, 2 and 3 form planar layers. Both polymers were furthermore analyzed by (31) P{(1) H} magic angle spinning (MAS) NMR spectroscopy, revealing signals corresponding to six non-equivalent phosphorus sites. A peak assignment is achieved by 2D correlation spectra as well as by DFT chemical shift computations. PMID:26711699

  2. Baby universes and fractal structure of 2d gravity

    NASA Astrophysics Data System (ADS)

    Thorleifsson, Gudmar

    1994-04-01

    We extract the string susceptibility exponent γstr by measuring the distribution of baby universes on surfaces in the case of various matter fields coupled to discrete 2d quantum gravity. For c <= 1 the results are in good agreement with the KPZ-formula, if logarithmic corrections are taken into account for c = 1. For c > 1 it is not as clear how to extract γstr but universality with respect to c is observed in the fractal structure.

  3. Few-layer III-VI and IV-VI 2D semiconductor transistors

    NASA Astrophysics Data System (ADS)

    Sucharitakul, Sukrit; Liu, Mei; Kumar, Rajesh; Sankar, Raman; Chou, Fang C.; Chen, Yit-Tsong; Gao, Xuan

    Since the discovery of atomically thin graphene, a large variety of exfoliable 2D materials have been thoroughly explored for their exotic transport behavior and promises in technological breakthroughs. While most attention on 2D materials beyond graphene is focused on transition metal-dichalcogenides, relatively less attention is paid to layered III-VI and IV-VI semiconductors such as InSe, SnSe etc which bear stronger potential as 2D materials with high electron mobility or thermoelectric figure of merit. We will discuss our recent work on few-layer InSe 2D field effect transistors which exhibit carrier mobility approaching 1000 cm2/Vs and ON-OFF ratio exceeding 107 at room temperature. In addition, the fabrication and device performance of transistors made of mechanically exfoliated multilayer IV-VI semiconductor SnSe and SnSe2 will be discussed.

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

    NASA Astrophysics Data System (ADS)

    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

    2013-02-01

    Six novel 2D metal-quinolone complexes, namely [Cd(cfH)(bpdc)]rad H2O (1), [M(norfH)(bpdc)]rad H2O (M=Cd (2) and Mn (3)), [Mn2(cfH)(odpa)(H2O)3]rad 0.5H2O (4), [Co2(norfH)(bpta)(μ2-H2O)(H2O)2]rad H2O (5) and [Co3(saraH)2(Hbpta)2(H2O)4]rad 9H2O (6) (cfH=ciprofloxacin, norfH=norfloxacin, saraH=sarafloxacin, bpdc=4,4'-biphenyldicarboxylate, odpa=4,4'-oxydiphthalate, bpta=3,3',4,4'-biphenyltetracarboxylate) have been synthesized and characterized. Compounds 1-3 consist of 2D arm-shaped layers based on the 1D {M(COO)}nn+ 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.

  5. Thermopower enhancement by fractional layer control in 2D oxide superlattices.

    PubMed

    Choi, Woo Seok; Ohta, Hiromichi; Lee, Ho Nyung

    2014-10-22

    Precise tuning of the 2D carrier density by using fractional δ-doping of d electrons improves the thermoelectric properties of oxide heterostructures. This promising result can be attributed to the anisotropic band structure in the 2D system, indicating that δ-doped oxide superlattices are good candidates for advanced thermoelectrics. PMID:25066105

  6. 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

  7. Imaging 2-D Structures With Receiver Functions Using Harmonic Stripping

    NASA Astrophysics Data System (ADS)

    Schulte-Pelkum, V.

    2010-12-01

    I present a novel technique to image dipping and anisotropic structures using receiver functions. Receiver functions isolate phase conversions from interfaces close to the seismic station. Standard analysis assumes a quasi-flat layered structure and dampens arrivals from dipping interfaces and anisotropic layers, with attempts to extract information on such structures relying on cumbersome and nonunique forward modeling. I use a simple relationship between the radial and transverse component receiver function to detect dipping and anisotropic layers and map their depth and orientation. For dipping interfaces, layers with horizontal or plunging axis anisotropy, and point scatterers, the following relationships hold: After subtracting the azimuthally invariant portion of the radial receiver functions, the remaining signal is an azimuthally shifted version of the transverse receiver functions. The strike of the dipping interface or anisotropy is given by the azimuth of polarity reversals, and the type of structure can be inferred from the amount of phase shift between the components. For a known structure type, the phase shift between the two components provides pseudoevents from back-azimuths with little seismicity. The technique allows structural mapping at depth akin to geological mapping of rock fabric and dipping layers at the surface. It reduces complex wavefield effects to two simple and geologically meaningful parameters, similar to shear wave splitting. I demonstrate the method on the Wind River Thrust as well as other structures within the Transportable Array footprint.

  8. 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.

  9. Stitching 2D polymeric layers into flexible interpenetrated metal-organic frameworks within single crystals.

    PubMed

    Zhang, Zi-Xuan; Ding, Ni-Ni; Zhang, Wen-Hua; Chen, Jin-Xiang; Young, David J; Hor, T S Andy

    2014-04-25

    A 2D coordination polymer prepared with bulky diethylformamide solvates exhibits channels which allow dipyridyl bridging ligands to diffuse into the crystal lattice. The absorbed dipyridyls thread through the pores of one layer and substitute the surface diethylformamide molecules on the neighboring layers to stitch alternate layers to form flexible interpenetrated metal-orgaic frameworks. The threading process also results in exchange of the bulky diethylformamide solvates for aqua to minimize congestion and, more strikingly, forces the slippage of two-dimensional layers, while still maintaining crystallinity. PMID:24692130

  10. Comparison with Analytical Solution: Generation and Radiation of Acoustic Waves from a 2-D Shear Layer

    NASA Technical Reports Server (NTRS)

    Dahl, Milo D.

    2000-01-01

    An acoustic source inside of a 2-D jet excites an instability wave in the shear layer resulting in sound radiating away from the shear layer. Solve the linearized Euler equations to predict the sound radiation outside of the jet. The jet static pressure is assumed to be constant. The jet flow is parallel and symmetric about the x-axis. Use a symmetry boundary condition along the x-axis.

  11. HEXAGONAL ARRAY STRUCTURE FOR 2D NDE APPLICATIONS

    SciTech Connect

    Dziewierz, J.; Ramadas, S. N.; Gachagan, A.; O'Leary, R. L.

    2010-02-22

    This paper describes a combination of simulation and experimentation to evaluate the advantages offered by utilizing a hexagonal shaped array element in a 2D NDE array structure. The active material is a 1-3 connectivity piezoelectric composite structure incorporating triangular shaped pillars--each hexagonal array element comprising six triangular pillars. A combination of PZFlex, COMSOL and Matlab has been used to simulate the behavior of this device microstructure, for operation around 2.25 MHz, with unimodal behavior and low levels of mechanical cross-coupling predicted. Furthermore, the application of hexagonal array elements enables the array aperture to increase by approximately 30%, compared to a conventional orthogonal array matrix and hence will provide enhanced volumetric coverage and SNR. Prototype array configurations demonstrate good corroboration of the theoretically predicted mechanical cross-coupling between adjacent array elements (approx23 dB).

  12. Resolution of anisotropic and shielded highly conductive layers using 2-D electromagnetic modelling in the Rhine Graben and Black Forest

    NASA Astrophysics Data System (ADS)

    Tezkan, Bülent; Červ, Václav; Pek, Josef

    1992-12-01

    Anisotropy in magnetotelluric (MT) data has been found very often and has been explained as the result of local structures of different conductivities. In this paper, an observed anisotropy in MT data is not interpreted qualitatively in terms of local structures but is modelled quantitatively by a quasi-anisotropic layer. Besides the MT transfer functions, measurements of the vertical magnetic component are required. The second goal of this paper is to describe a method which permits the resolution of mid-crustal conductive layers in the presence of an additional high-conductivity layer at the surface. This method is possible in a two-dimensional (2-D) situation that limits the spatial extension of the surface structure. Again, vertical magnetic field recordings are necessary, but the phase of the E-polarization with respect to the 2-D structure is the most sensitive parameter. Using two field sites in Southern Germany, it has been possible to give a quantitative explanation of anisotropy and an improved depth resolution, and to derive an integrated conductivity of the highly conductive mid-crustal layers using MT and geomagnetic depth sounding data. The anisotropic highly conductive layer is located 12 km beneath the poorly conductive Black Forest crystalline rocks, whereas it is at a depth of 6 km beneath the highly conductive Rhine Graben sediments.

  13. 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.

  14. Strain-displacement relations for strain engineering in single-layer 2d materials

    NASA Astrophysics Data System (ADS)

    Midtvedt, Daniel; Lewenkopf, Caio H.; Croy, Alexander

    2016-03-01

    We investigate the electromechanical coupling in single-layer 2d materials. For non-Bravais lattices, we find important corrections to the standard macroscopic strain-microscopic atomic-displacement theory. We put forward a general and systematic approach to calculate strain-displacement relations for several classes of 2d materials. We apply our findings to graphene as a study case, by combining a tight binding and a valence force-field model to calculate electronic and mechanical properties of graphene nanoribbons under strain. The results show good agreement with the predictions of the Dirac equation coupled to continuum mechanics. For this long wave-limit effective theory, we find that the strain-displacement relations lead to a renormalization correction to the strain-induced pseudo-magnetic fields. A similar renormalization is found for the strain-induced band-gap of black phosphorous. Implications for nanomechanical properties and electromechanical coupling in 2d materials are discussed.

  15. Stanene: Atomically Thick Free-standing Layer of 2D Hexagonal Tin.

    PubMed

    Saxena, Sumit; Chaudhary, Raghvendra Pratap; Shukla, Shobha

    2016-01-01

    Stanene is one of most important of 2D materials due to its potential to demonstrate room temperature topological effects due to opening of spin-orbit gap. In this pursuit we report synthesis and investigation of optical properties of stanene up to few layers, a two-dimensional hexagonal structural analogue of graphene. Atomic scale morphological and elemental characterization using HRTEM equipped with SAED and EDAX detectors confirm the presence of hexagonal lattice of Sn atoms. The position of Raman peak along with the inter-planar 'd' spacing obtained from SAED for prepared samples are in good agreement with that obtained from first principles calculations and confirm that the sheets are not (111) α-Sn sheets. Further, the optical signature calculated using density functional theory at ~191 nm and ~233 nm for low buckled stanene are in qualitative agreement with the measured UV-Vis absorption spectrum. AFM measurements suggest interlayer spacing of ~0.33 nm in good agreement with that reported for epitaxial stanene sheets. No traces of oxygen were observed in the EDAX spectrum suggesting the absence of any oxidized phases. This is also confirmed by Raman measurements by comparing with oxidized stanene sheets. PMID:27492139

  16. Stanene: Atomically Thick Free-standing Layer of 2D Hexagonal Tin

    PubMed Central

    Saxena, Sumit; Chaudhary, Raghvendra Pratap; Shukla, Shobha

    2016-01-01

    Stanene is one of most important of 2D materials due to its potential to demonstrate room temperature topological effects due to opening of spin-orbit gap. In this pursuit we report synthesis and investigation of optical properties of stanene up to few layers, a two-dimensional hexagonal structural analogue of graphene. Atomic scale morphological and elemental characterization using HRTEM equipped with SAED and EDAX detectors confirm the presence of hexagonal lattice of Sn atoms. The position of Raman peak along with the inter-planar ‘d’ spacing obtained from SAED for prepared samples are in good agreement with that obtained from first principles calculations and confirm that the sheets are not (111) α-Sn sheets. Further, the optical signature calculated using density functional theory at ~191 nm and ~233 nm for low buckled stanene are in qualitative agreement with the measured UV-Vis absorption spectrum. AFM measurements suggest interlayer spacing of ~0.33 nm in good agreement with that reported for epitaxial stanene sheets. No traces of oxygen were observed in the EDAX spectrum suggesting the absence of any oxidized phases. This is also confirmed by Raman measurements by comparing with oxidized stanene sheets. PMID:27492139

  17. Stanene: Atomically Thick Free-standing Layer of 2D Hexagonal Tin

    NASA Astrophysics Data System (ADS)

    Saxena, Sumit; Chaudhary, Raghvendra Pratap; Shukla, Shobha

    2016-08-01

    Stanene is one of most important of 2D materials due to its potential to demonstrate room temperature topological effects due to opening of spin-orbit gap. In this pursuit we report synthesis and investigation of optical properties of stanene up to few layers, a two-dimensional hexagonal structural analogue of graphene. Atomic scale morphological and elemental characterization using HRTEM equipped with SAED and EDAX detectors confirm the presence of hexagonal lattice of Sn atoms. The position of Raman peak along with the inter-planar ‘d’ spacing obtained from SAED for prepared samples are in good agreement with that obtained from first principles calculations and confirm that the sheets are not (111) α-Sn sheets. Further, the optical signature calculated using density functional theory at ~191 nm and ~233 nm for low buckled stanene are in qualitative agreement with the measured UV-Vis absorption spectrum. AFM measurements suggest interlayer spacing of ~0.33 nm in good agreement with that reported for epitaxial stanene sheets. No traces of oxygen were observed in the EDAX spectrum suggesting the absence of any oxidized phases. This is also confirmed by Raman measurements by comparing with oxidized stanene sheets.

  18. The 2-D growth of gold on single-layer graphene/Ru(0001): Enhancement of CO adsorption

    SciTech Connect

    Liu, Li; Zhou, Zihao; Guo, Qinlin; Yan, Zhen; Yao, Yunxi; Goodman, D. Wayne

    2011-09-01

    The growth and morphology of two-dimensional (2-D) gold islands on a single-layer graphene supported on Ru(0001) have been studied by scanning tunneling microscopy (STM). Our findings show that gold exhibits 2-D structures up to a gold dosage of 0.75 equivalent monolayers, and that these 2-D gold islands are thermally stable at room temperature. Parallel polarization modulation infrared reflection absorption spectroscopic (PM-IRAS) and high resolution electron energy loss spectroscopic (HREELS) studies indicate that carbon monoxide (CO) adsorbs on these 2-D gold islands at 85 K, showing a characteristic CO stretching feature at 2095 cm-1 for a saturation coverage of CO. The red shift of the CO stretching frequency compared to that on charge neutral gold is consistent with electron transfer from graphene to gold, i.e., an electron-rich gold overlayer. Preliminary data obtained by dosing molecular oxygen onto this CO pre-covered surface suggest that the 2-D gold islands catalyze the oxidation of CO.

  19. The 2-D growth of gold on single-layer graphene/Ru(0001): Enhancement of CO adsorption

    NASA Astrophysics Data System (ADS)

    Liu, Li; Zhou, Zihao; Guo, Qinlin; Yan, Zhen; Yao, Yunxi; Goodman, D. Wayne

    2011-09-01

    The growth and morphology of two-dimensional (2-D) gold islands on a single-layer graphene supported on Ru(0001) have been studied by scanning tunneling microscopy (STM). Our findings show that gold exhibits 2-D structures up to a gold dosage of 0.75 equivalent monolayers, and that these 2-D gold islands are thermally stable at room temperature. Parallel polarization modulation infrared reflection absorption spectroscopic (PM-IRAS) and high resolution electron energy loss spectroscopic (HREELS) studies indicate that carbon monoxide (CO) adsorbs on these 2-D gold islands at 85 K, showing a characteristic CO stretching feature at 2095 cm - 1 for a saturation coverage of CO. The red shift of the CO stretching frequency compared to that on charge neutral gold is consistent with electron transfer from graphene to gold, i.e., an electron-rich gold overlayer. Preliminary data obtained by dosing molecular oxygen onto this CO pre-covered surface suggest that the 2-D gold islands catalyze the oxidation of CO.

  20. Metal-organic extended 2D structures: Fe-PTCDA on Au(111).

    PubMed

    Alvarez, Lucía; Peláez, Samuel; Caillard, Renaud; Serena, Pedro A; Martín-Gago, José A; Méndez, Javier

    2010-07-30

    In this work we combine organic molecules of 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) with iron atoms on an Au (111) substrate in ultra-high vacuum conditions at different temperatures. By means of scanning tunnelling microscopy (STM) we study the formation of stable 2D metal-organic structures. We show that at certain growth conditions (temperature, time and coverage) stable 'ladder-like' nanostructures are obtained. These are the result of connecting together two metal-organic chains through PTCDA molecules placed perpendicularly, as rungs of a ladder. These structures, stable up to 450 K, can be extended in a 2D layer covering the entire surface and presenting different rotation domains. STM images at both polarities show a contrast reversal between the two molecules at the unit cell. By means of density functional theory (DFT) calculations, we confirm the stability of these structures and that their molecular orbitals are placed separately at the different molecules. PMID:20603531

  1. 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).

  2. Structural transformation in monolayer materials: a 2D to 1D transformation.

    PubMed

    Momeni, Kasra; Attariani, Hamed; LeSar, Richard A

    2016-07-20

    Reducing the dimensions of materials to atomic scales results in a large portion of atoms being at or near the surface, with lower bond order and thus higher energy. At such scales, reduction of the surface energy and surface stresses can be the driving force for the formation of new low-dimensional nanostructures, and may be exhibited through surface relaxation and/or surface reconstruction, which can be utilized for tailoring the properties and phase transformation of nanomaterials without applying any external load. Here we used atomistic simulations and revealed an intrinsic structural transformation in monolayer materials that lowers their dimension from 2D nanosheets to 1D nanostructures to reduce their surface and elastic energies. Experimental evidence of such transformation has also been revealed for one of the predicted nanostructures. Such transformation plays an important role in bi-/multi-layer 2D materials. PMID:27388501

  3. Centimeter Scale Patterned Growth of Vertically Stacked Few Layer Only 2D MoS2/WS2 van der Waals Heterostructure

    PubMed Central

    Choudhary, Nitin; Park, Juhong; Hwang, Jun Yeon; Chung, Hee-Suk; Dumas, Kenneth H.; Khondaker, Saiful I.; Choi, Wonbong; Jung, Yeonwoong

    2016-01-01

    Two-dimensional (2D) van der Waal (vdW) heterostructures composed of vertically-stacked multiple transition metal dichalcogenides (TMDs) such as molybdenum disulfide (MoS2) and tungsten disulfide (WS2) are envisioned to present unprecedented materials properties unobtainable from any other material systems. Conventional fabrications of these hybrid materials have relied on the low-yield manual exfoliation and stacking of individual 2D TMD layers, which remain impractical for scaled-up applications. Attempts to chemically synthesize these materials have been recently pursued, which are presently limited to randomly and scarcely grown 2D layers with uncontrolled layer numbers on very small areas. Here, we report the chemical vapor deposition (CVD) growth of large-area (>2 cm2) patterned 2D vdW heterostructures composed of few layer, vertically-stacked MoS2 and WS2. Detailed structural characterizations by Raman spectroscopy and high-resolution/scanning transmission electron microscopy (HRTEM/STEM) directly evidence the structural integrity of two distinct 2D TMD layers with atomically sharp vdW heterointerfaces. Electrical transport measurements of these materials reveal diode-like behavior with clear current rectification, further confirming the formation of high-quality heterointerfaces. The intrinsic scalability and controllability of the CVD method presented in this study opens up a wide range of opportunities for emerging applications based on the unconventional functionalities of these uniquely structured materials. PMID:27147503

  4. Centimeter Scale Patterned Growth of Vertically Stacked Few Layer Only 2D MoS2/WS2 van der Waals Heterostructure.

    PubMed

    Choudhary, Nitin; Park, Juhong; Hwang, Jun Yeon; Chung, Hee-Suk; Dumas, Kenneth H; Khondaker, Saiful I; Choi, Wonbong; Jung, Yeonwoong

    2016-01-01

    Two-dimensional (2D) van der Waal (vdW) heterostructures composed of vertically-stacked multiple transition metal dichalcogenides (TMDs) such as molybdenum disulfide (MoS2) and tungsten disulfide (WS2) are envisioned to present unprecedented materials properties unobtainable from any other material systems. Conventional fabrications of these hybrid materials have relied on the low-yield manual exfoliation and stacking of individual 2D TMD layers, which remain impractical for scaled-up applications. Attempts to chemically synthesize these materials have been recently pursued, which are presently limited to randomly and scarcely grown 2D layers with uncontrolled layer numbers on very small areas. Here, we report the chemical vapor deposition (CVD) growth of large-area (>2 cm(2)) patterned 2D vdW heterostructures composed of few layer, vertically-stacked MoS2 and WS2. Detailed structural characterizations by Raman spectroscopy and high-resolution/scanning transmission electron microscopy (HRTEM/STEM) directly evidence the structural integrity of two distinct 2D TMD layers with atomically sharp vdW heterointerfaces. Electrical transport measurements of these materials reveal diode-like behavior with clear current rectification, further confirming the formation of high-quality heterointerfaces. The intrinsic scalability and controllability of the CVD method presented in this study opens up a wide range of opportunities for emerging applications based on the unconventional functionalities of these uniquely structured materials. PMID:27147503

  5. Centimeter Scale Patterned Growth of Vertically Stacked Few Layer Only 2D MoS2/WS2 van der Waals Heterostructure

    NASA Astrophysics Data System (ADS)

    Choudhary, Nitin; Park, Juhong; Hwang, Jun Yeon; Chung, Hee-Suk; Dumas, Kenneth H.; Khondaker, Saiful I.; Choi, Wonbong; Jung, Yeonwoong

    2016-05-01

    Two-dimensional (2D) van der Waal (vdW) heterostructures composed of vertically-stacked multiple transition metal dichalcogenides (TMDs) such as molybdenum disulfide (MoS2) and tungsten disulfide (WS2) are envisioned to present unprecedented materials properties unobtainable from any other material systems. Conventional fabrications of these hybrid materials have relied on the low-yield manual exfoliation and stacking of individual 2D TMD layers, which remain impractical for scaled-up applications. Attempts to chemically synthesize these materials have been recently pursued, which are presently limited to randomly and scarcely grown 2D layers with uncontrolled layer numbers on very small areas. Here, we report the chemical vapor deposition (CVD) growth of large-area (>2 cm2) patterned 2D vdW heterostructures composed of few layer, vertically-stacked MoS2 and WS2. Detailed structural characterizations by Raman spectroscopy and high-resolution/scanning transmission electron microscopy (HRTEM/STEM) directly evidence the structural integrity of two distinct 2D TMD layers with atomically sharp vdW heterointerfaces. Electrical transport measurements of these materials reveal diode-like behavior with clear current rectification, further confirming the formation of high-quality heterointerfaces. The intrinsic scalability and controllability of the CVD method presented in this study opens up a wide range of opportunities for emerging applications based on the unconventional functionalities of these uniquely structured materials.

  6. Quasi-simultaneous interaction method for solving 2D boundary layer flows over plates and airfoils

    NASA Astrophysics Data System (ADS)

    Bijleveld, H. A.; Veldman, A. E. P.

    2012-11-01

    This paper studies unsteady 2D boundary layer flows over dented plates and a NACA 0012 airfoil. An inviscid flow is assumed to exist outside the boundary layer and is solved iteratively with the boundary layer flow together with the interaction method until a matching solution is achieved. Hereto a quasi-simultaneous interaction method is applied, in which the integral boundary layer equations are solved together with an interaction-law equation. The interaction-law equation is an approximation of the external flow and based on thin-airfoil theory. It is an algebraic relation between the velocity and displacement thickness. The interaction-law equation ensures that the eigenvalues of the system of equations do not have a sign change and that no singularities occur. Three numerical schemes are used to solve the boundary layer flow with the interaction method. These are: a standard scheme, a splitting method and a characteristics solver. All schemes use a finite difference discretization. The three schemes yield comparable results for the simulations carried out. The standard scheme is deviating most from the splitting and characteristics solvers. The results show that the eigenvalues remain positive, even in separation. As expected, the addition of the interaction-law equation prevents a sign change of the eigenvalues. The quasi-simultaneous interaction scheme is applicable to the three numerical schemes tested.

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

    DOE PAGESBeta

    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.

  8. 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. PMID:27088300

  9. Layer like porous materials with hierarchical structure.

    PubMed

    Roth, Wieslaw J; Gil, Barbara; Makowski, Wacław; Marszalek, Bartosz; Eliášová, Pavla

    2016-06-13

    Many chemical compositions produce layered solids consisting of extended sheets with thickness not greater than a few nanometers. The layers are weakly bonded together in a crystal and can be modified into various nanoarchitectures including porous hierarchical structures. Several classes of 2-dimensional (2D) materials have been extensively studied and developed because of their potential usefulness as catalysts and sorbents. They are discussed in this review with focus on clays, layered transition metal oxides, silicates, layered double hydroxides, metal(iv) phosphates and phosphonates, especially zirconium, and zeolites. Pillaring and delamination are the primary methods for structural modification and pore tailoring. The reported approaches are described and compared for the different classes of materials. The methods of characterization include identification by X-ray diffraction and microscopy, pore size analysis and activity assessment by IR spectroscopy and catalytic testing. The discovery of layered zeolites was a fundamental breakthrough that created unprecedented opportunities because of (i) inherent strong acid sites that make them very active catalytically, (ii) porosity through the layers and (iii) bridging of 2D and 3D structures. Approximately 16 different types of layered zeolite structures and modifications have been identified as distinct forms. It is also expected that many among the over 200 recognized zeolite frameworks can produce layered precursors. Additional advances enabled by 2D zeolites include synthesis of layered materials by design, hierarchical structures obtained by direct synthesis and top-down preparation of layered materials from 3D frameworks. PMID:26489452

  10. Acoustic Receptivity of a Blasius Boundary Layer with 2-D and Oblique Surface Waviness

    NASA Technical Reports Server (NTRS)

    King, Rudolph A.; Breuer, Kenneth S.

    2000-01-01

    An experimental investigation was conducted to examine acoustic receptivity and subsequent boundary-layer instability evolution for a Blasius boundary layer formed on a flat plate in the presence of two-dimensional (2-D) and oblique (3-D) surface waviness. The effect of the non-localized surface roughness geometry and acoustic wave amplitude on the receptivity process was explored. The surface roughness had a well defined wavenumber spectrum with fundamental wavenumber k (sub w). A planar downstream traveling acoustic wave was created to temporally excite the flow near the resonance frequency of an unstable eigenmode corresponding to k (sub ts) = k (sub w). The range of acoustic forcing levels, epsilon, and roughness heights, DELTA h, examined resulted in a linear dependence of receptivity coefficients; however, the larger values of the forcing combination epsilon dot DELTA h resulted in subsequent nonlinear development of the Tollmien-Schlichting (T-S) wave. This study provided the first experimental evidence of a marked increase in the receptivity coefficient with increasing obliqueness of the surface waviness in excellent agreement with theory. Detuning of the 2-D and oblique disturbances was investigated by varying the streamwise wall-roughness wavenumber a,, and measuring the T-S response. For the configuration where laminar-to-turbulent breakdown occurred, the breakdown process was found to be dominated by energy at the fundamental and harmonic frequencies, indicative of K-type breakdown.

  11. Synthesis and structure of high-quality films of copper polyphthalocyanine – 2D conductive polymer

    SciTech Connect

    Sedlovets, Darya M.; Shuvalov, Maksim V.; Vishnevskiy, Yury V.; Volkov, Vladimir T.; Khodos, Igor I.; Trofimov, Oleg V.; Korepanov, Vitaly I.

    2013-10-15

    Graphical abstract: - Highlights: • 2D polymers show a big promise for science and technology. • We develop a new procedure for the direct synthesis of copper polyphthalocyanine. • We obtain reliable experimental data on the CuPPC structure. • With the support of quantum chemical calculations we describe electronic structure of CuPPC. - Abstract: Copper polyphthalocyanine (CuPPC), a 2D conjugated polymer, is a promising material for electronics and photovoltaics, but its applications were hindered by a poor processability. We propose an experimental approach, by which thin films of CuPPC, can be directly synthesized in a chemical vapor deposition (CVD) set-up at mild temperature (420 °C). High polymerization degree and high crystallinity of the films were confirmed by TEM, FTIR and UV–vis studies. From XRD and TEM electron diffraction, we conclude that the polymer has AA layer stacking with the inter-layer distance of 0.32 nm. The assignment of X-ray and TEM diffraction patterns was based on quantum-chemical calculations. Based on the latter, we also discuss electronic structure and conclude that CuPPC is rather a semi-metal than semi-conductor.

  12. Generation and Radiation of Acoustic Waves from a 2D Shear Layer

    NASA Technical Reports Server (NTRS)

    Dahl, Milo D.

    2000-01-01

    A thin free shear layer containing an inflection point in the mean velocity profile is inherently unstable. Disturbances in the flow field can excite the unstable behavior of a shear layer, if the appropriate combination of frequencies and shear layer thicknesses exists, causing instability waves to grow. For other combinations of frequencies and thicknesses, these instability waves remain neutral in amplitude or decay in the downstream direction. A growing instability wave radiates noise when its phase velocity becomes supersonic relative to the ambient speed of sound. This occurs primarily when the mean jet flow velocity is supersonic. Thus, the small disturbances in the flow, which themselves may generate noise, have generated an additional noise source. It is the purpose of this problem to test the ability of CAA to compute this additional source of noise. The problem is idealized such that the exciting disturbance is a fixed known acoustic source pulsating at a single frequency. The source is placed inside of a 2D jet with parallel flow; hence, the shear layer thickness is constant. With the source amplitude small enough, the problem is governed by the following set of linear equations given in dimensional form.

  13. A Large-Area Transferable Wide Band Gap 2D Silicon Dioxide Layer.

    PubMed

    Büchner, Christin; Wang, Zhu-Jun; Burson, Kristen M; Willinger, Marc-Georg; Heyde, Markus; Schlögl, Robert; Freund, Hans-Joachim

    2016-08-23

    An atomically smooth silica bilayer is transferred from the growth substrate to a new support via mechanical exfoliation at millimeter scale. The atomic structure and morphology are maintained perfectly throughout the process. A simple heating treatment results in complete removal of the transfer medium. Low-energy electron diffraction, Auger electron spectroscopy, scanning tunneling microscopy, and environmental scanning electron microscopy show the success of the transfer steps. Excellent chemical and thermal stability result from the absence of dangling bonds in the film structure. By adding this wide band gap oxide to the toolbox of 2D materials, possibilities for van der Waals heterostructures will be broadened significantly. PMID:27421042

  14. 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

  15. 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.

  16. Few-layer Phosphorene: An Ideal 2D Material For Tunnel Transistors.

    PubMed

    Ameen, Tarek A; Ilatikhameneh, Hesameddin; Klimeck, Gerhard; Rahman, Rajib

    2016-01-01

    2D transition metal dichalcogenides (TMDs) have attracted a lot of attention recently for energy-efficient tunneling-field-effect transistor (TFET) applications due to their excellent gate control resulting from their atomically thin dimensions. However, most TMDs have bandgaps (Eg) and effective masses (m(*)) outside the optimum range needed for high performance. It is shown here that the newly discovered 2D material, few-layer phosphorene, has several properties ideally suited for TFET applications: 1) direct Eg in the optimum range ~1.0-0.4 eV, 2) light transport m(*) (0.15 m0), 3) anisotropic m(*) which increases the density of states near the band edges, and 4) a high mobility. These properties combine to provide phosphorene TFET outstanding ION ~ 1 mA/um, ON/OFF ratio ~ 10(6) for a 15 nm channel and 0.5 V supply voltage, thereby significantly outperforming the best TMD-TFETs and CMOS in many aspects such as ON/OFF current ratio and energy-delay products. Furthermore, phosphorene TFETS can scale down to 6 nm channel length and 0.2 V supply voltage within acceptable range in deterioration of the performance metrics. Full-band atomistic quantum transport simulations establish phosphorene TFETs as serious candidates for energy-efficient and scalable replacements of MOSFETs. PMID:27345020

  17. Computer program BL2D for solving two-dimensional and axisymmetric boundary layers

    NASA Technical Reports Server (NTRS)

    Iyer, Venkit

    1995-01-01

    This report presents the formulation, validation, and user's manual for the computer program BL2D. The program is a fourth-order-accurate solution scheme for solving two-dimensional or axisymmetric boundary layers in speed regimes that range from low subsonic to hypersonic Mach numbers. A basic implementation of the transition zone and turbulence modeling is also included. The code is a result of many improvements made to the program VGBLP, which is described in NASA TM-83207 (February 1982), and can effectively supersede it. The code BL2D is designed to be modular, user-friendly, and portable to any machine with a standard fortran77 compiler. The report contains the new formulation adopted and the details of its implementation. Five validation cases are presented. A detailed user's manual with the input format description and instructions for running the code is included. Adequate information is presented in the report to enable the user to modify or customize the code for specific applications.

  18. Few-layer Phosphorene: An Ideal 2D Material For Tunnel Transistors

    PubMed Central

    Ameen, Tarek A.; Ilatikhameneh, Hesameddin; Klimeck, Gerhard; Rahman, Rajib

    2016-01-01

    2D transition metal dichalcogenides (TMDs) have attracted a lot of attention recently for energy-efficient tunneling-field-effect transistor (TFET) applications due to their excellent gate control resulting from their atomically thin dimensions. However, most TMDs have bandgaps (Eg) and effective masses (m*) outside the optimum range needed for high performance. It is shown here that the newly discovered 2D material, few-layer phosphorene, has several properties ideally suited for TFET applications: 1) direct Eg in the optimum range ~1.0–0.4 eV, 2) light transport m* (0.15 m0), 3) anisotropic m* which increases the density of states near the band edges, and 4) a high mobility. These properties combine to provide phosphorene TFET outstanding ION ~ 1 mA/um, ON/OFF ratio ~ 106 for a 15 nm channel and 0.5 V supply voltage, thereby significantly outperforming the best TMD-TFETs and CMOS in many aspects such as ON/OFF current ratio and energy-delay products. Furthermore, phosphorene TFETS can scale down to 6 nm channel length and 0.2 V supply voltage within acceptable range in deterioration of the performance metrics. Full-band atomistic quantum transport simulations establish phosphorene TFETs as serious candidates for energy-efficient and scalable replacements of MOSFETs. PMID:27345020

  19. Few-layer Phosphorene: An Ideal 2D Material For Tunnel Transistors

    NASA Astrophysics Data System (ADS)

    Ameen, Tarek A.; Ilatikhameneh, Hesameddin; Klimeck, Gerhard; Rahman, Rajib

    2016-06-01

    2D transition metal dichalcogenides (TMDs) have attracted a lot of attention recently for energy-efficient tunneling-field-effect transistor (TFET) applications due to their excellent gate control resulting from their atomically thin dimensions. However, most TMDs have bandgaps (Eg) and effective masses (m*) outside the optimum range needed for high performance. It is shown here that the newly discovered 2D material, few-layer phosphorene, has several properties ideally suited for TFET applications: 1) direct Eg in the optimum range ~1.0–0.4 eV, 2) light transport m* (0.15 m0), 3) anisotropic m* which increases the density of states near the band edges, and 4) a high mobility. These properties combine to provide phosphorene TFET outstanding ION ~ 1 mA/um, ON/OFF ratio ~ 106 for a 15 nm channel and 0.5 V supply voltage, thereby significantly outperforming the best TMD-TFETs and CMOS in many aspects such as ON/OFF current ratio and energy-delay products. Furthermore, phosphorene TFETS can scale down to 6 nm channel length and 0.2 V supply voltage within acceptable range in deterioration of the performance metrics. Full-band atomistic quantum transport simulations establish phosphorene TFETs as serious candidates for energy-efficient and scalable replacements of MOSFETs.

  20. Oscillations of light absorption in 2D macroporous silicon structures with surface nanocoatings

    NASA Astrophysics Data System (ADS)

    Karachevtseva, L.; Kuchmii, S.; Lytvynenko, O.; Sizov, F.; Stronska, O.; Stroyuk, A.

    2011-02-01

    We investigated the near-IR light absorption oscillations in 2D macroporous silicon structures with microporous silicon layers and CdTe, ZnO surface nanocrystals. The electro-optical effect was taken into account within the strong electric field approximation. Well-separated oscillations were observed in the spectral ranges of the surface bonds of macroporous silicon structures with surface nanocrystals. The model of the resonant electron scattering on impurity states in electric field of heterojunction “silicon-nanocoating” on macropore surface as well as realization of Wannier-Stark effect on the randomly distributed surface bonds were considered. The Wannier-Stark ladders are not broken by impurities because of the longer scattering lifetime as compared with the period of electron oscillations in an external electric field, in all spectral regions considered for macroporous silicon structures with CdTe and ZnO surface nanocrystals.

  1. Grazing incidence neutron diffraction from large scale 2D structures

    SciTech Connect

    Toperverg, B. P.; Felcher, G. P.; Metlushko, V. V.; Leiner, V.; Siebrecht, R.; Nikonov, O.

    2000-01-13

    The distorted wave Born approximation (DWBA) is applied to evaluate the diffraction pattern of neutrons (or X-rays) from a 2D array of dots deposited onto a dissimilar substrate. With the radiation impinging on the surface at a grazing incidence angle {alpha}, the intensities diffracted both in and out the plane of specular reflection are calculated as a function of the periodicity of the array, height and diameter of the dots. The results are presented in the form of diffracted intensity contours in a plane with coordinates {alpha} and {alpha}{prime}, the latter being the glancing angle of scattering. The optimization of the experimental conditions for polarized neutron experiments on submicron dots is discussed. The feasibility of such measurements is confirmed by a test experiment.

  2. Structure and decompression melting of a novel, high-pressure nanoconfined 2-D ice.

    PubMed

    Wang, Jianwei; Kalinichev, Andrey G; Kirkpatrick, R James

    2005-08-01

    Molecular dynamics (MD) simulations of water confined in nanospaces between layers of talc (system composition Mg(3)Si(4)O(10)(OH)(2) + 2H(2)O) at 300 K and pressures of approximately 0.45 GPa show the presence of a novel 2-D ice structure, and the simulation results at lower pressures provide insight into the mechanisms of its decompression melting. Talc is hydrophobic at ambient pressure and temperature, but weak hydrogen bonding between the talc surface and the water molecules plays an important role in stabilizing the hydrated structure at high pressure. The simulation results suggest that experimentally accessible elevated pressures may cause formation of a wide range of previously unknown water structures in nanoconfinement. In the talc 2-D ice, each water molecule is coordinated by six O(b) atoms of one basal siloxane sheet and three water molecules. The water molecules are arranged in a buckled hexagonal array in the a-b crystallographic plane with two sublayers along [001]. Each H(2)O molecule has four H-bonds, accepting one from the talc OH group and one from another water molecule and donating one to an O(b) and one to another water molecule. In plan view, the molecules are arranged in six-member rings reflecting the substrate talc structure. Decompression melting occurs by migration of water molecules to interstitial sites in the centers of six-member rings and eventual formation of separate empty and water-filled regions. PMID:16852798

  3. 2-D FDTD computation of seismoelectric fields excited by an underground double couple in a horizontally layered formation

    NASA Astrophysics Data System (ADS)

    Wang, Z.; Guan, W.; Gao, Y.; Hu, H.

    2012-04-01

    Electromagnetic signals have been recorded during earthquakes (e.g. Karakelian et al., 2002). One important mechanism for the coupling between the elastic and the electromagnetic energies is the electrokinetic effect. Gao and Hu (2010) simulated the electromagnetic fields excited by a double couple by solving analytically the set of equations derived by Pride (1994), which combines the Biot equations with the Maxwell equations. However, analytical solution is not available when the geological structure is complex. Numerical methods are thus needed to solve for the seismoelectric fields. In the present work, seismoelectric fields excited by an underground double couple in a horizontally layered geological structure are computed by solving the Pride equations with a finite-difference time-domain (FDTD) algorithm with 2-D grids. A double couple source represents a small fault, and it has no axisymmetric nature. However, as the layered formation is axisymmetric, we only need to solve a 2-D problem by Fourier transforming the seismoelectric fields from the azimuthal angle θ domain to the corresponding wavenumber m domain in cylindrical coordinates. Further, we can prove that m ≤ 2 for a double couple source. 2-D FDTD grid is developed, and the perfectly matched layer technique (Guan and Hu, 2008) is applied to truncate the computational region. The radiation pattern of the double couple is computed. The seismic and the electromagnetic fields on the surface of the layered formation are obtained and compared to the analytical results given by Hu and Gao (2011). Good agreements between the FDTD results and the analytical solutions show the validity of our FDTD algorithm. Extension to a general 3-D problem is under way. A key issue involved in our modeling of the earthquake source in a porous medium is to find out the body forces in the Pride equations. We point out that if Biot (1956) theory (which is one base of Pride equations) is used, no equivalent force should be

  4. 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.

  5. Gate-tunable diode and photovoltaic effect in an organic-2D layered material p-n junction

    NASA Astrophysics Data System (ADS)

    Vélez, Saül; Ciudad, David; Island, Joshua; Buscema, Michele; Txoperena, Oihana; Parui, Subir; Steele, Gary A.; Casanova, Fèlix; van der Zant, Herre S. J.; Castellanos-Gomez, Andres; Hueso, Luis E.

    2015-09-01

    The semiconducting p-n junction is a simple device structure with great relevance for electronic and optoelectronic applications. The successful integration of low-dimensional materials in electronic circuits has opened the way forward for producing gate-tunable p-n junctions. In that context, we present here an organic (Cu-phthalocyanine)-2D layered material (MoS2) hybrid p-n junction with both gate-tunable diode characteristics and photovoltaic effect. Our proof-of-principle devices show multifunctional properties with diode rectifying factors of up to 104, while under light exposure they exhibit photoresponse with a measured external quantum efficiency of ~11%. As for their photovoltaic properties, we found open circuit voltages of up to 0.6 V and optical-to-electrical power conversion efficiency of 0.7%. The extended catalogue of known organic semiconductors and two-dimensional materials offer the prospect for tailoring the properties and the performance of the resulting devices, making organic-2D p-n junctions promising candidates for future technological applications.The semiconducting p-n junction is a simple device structure with great relevance for electronic and optoelectronic applications. The successful integration of low-dimensional materials in electronic circuits has opened the way forward for producing gate-tunable p-n junctions. In that context, we present here an organic (Cu-phthalocyanine)-2D layered material (MoS2) hybrid p-n junction with both gate-tunable diode characteristics and photovoltaic effect. Our proof-of-principle devices show multifunctional properties with diode rectifying factors of up to 104, while under light exposure they exhibit photoresponse with a measured external quantum efficiency of ~11%. As for their photovoltaic properties, we found open circuit voltages of up to 0.6 V and optical-to-electrical power conversion efficiency of 0.7%. The extended catalogue of known organic semiconductors and two-dimensional materials

  6. Structured luminescence conversion layer

    DOEpatents

    Berben, Dirk; Antoniadis, Homer; Jermann, Frank; Krummacher, Benjamin Claus; Von Malm, Norwin; Zachau, Martin

    2012-12-11

    An apparatus device such as a light source is disclosed which has an OLED device and a structured luminescence conversion layer deposited on the substrate or transparent electrode of said OLED device and on the exterior of said OLED device. The structured luminescence conversion layer contains regions such as color-changing and non-color-changing regions with particular shapes arranged in a particular pattern.

  7. 2D dynamical arrest transition in a mixed nanoparticle-phospholipid layer studied in real and momentum spaces.

    PubMed

    Orsi, Davide; Guzmán, Eduardo; Liggieri, Libero; Ravera, Francesca; Ruta, Beatrice; Chushkin, Yuriy; Rimoldi, Tiziano; Cristofolini, Luigi

    2015-01-01

    We investigate the interfacial dynamics of a 2D self-organized mixed layer made of silica nanoparticles interacting with phospholipid (DPPC) monolayers at the air/water interface. This system has biological relevance, allowing investigation of toxicological effects of nanoparticles on model membranes and lung surfactants. It might also provide bio-inspired technological solutions, exploiting the self-organization of DPPC to produce a non-trivial 2D structuration of nanoparticles. The characterization of interfacial dynamics yields information on the effects of NPs on the mechanical properties, important to improve performances of systems such as colloidosomes, foams, creams. For this, we combine micro-tracking in real-space with measurement in momentum-space via x-ray photon-correlation spectroscopy and Digital Fourier Microscopy. Using these complementary techniques, we extend the spatial range of investigation beyond the limits of each one. We find a dynamical transition from Brownian diffusion to an arrested state driven by compression, characterized by intermittent rearrangements, compatible with a repulsive glass phase. The rearrangement and relaxation of the monolayer structure results dramatically hindered by the presence of NPs, which is relevant to explain some the mechanical features observed for the dynamic surface pressure response of these systems and which can be relevant for the respiratory physiology and for future drug-delivery composite systems. PMID:26658474

  8. 2D dynamical arrest transition in a mixed nanoparticle-phospholipid layer studied in real and momentum spaces

    PubMed Central

    Orsi, Davide; Guzmán, Eduardo; Liggieri, Libero; Ravera, Francesca; Ruta, Beatrice; Chushkin, Yuriy; Rimoldi, Tiziano; Cristofolini, Luigi

    2015-01-01

    We investigate the interfacial dynamics of a 2D self-organized mixed layer made of silica nanoparticles interacting with phospholipid (DPPC) monolayers at the air/water interface. This system has biological relevance, allowing investigation of toxicological effects of nanoparticles on model membranes and lung surfactants. It might also provide bio-inspired technological solutions, exploiting the self-organization of DPPC to produce a non-trivial 2D structuration of nanoparticles. The characterization of interfacial dynamics yields information on the effects of NPs on the mechanical properties, important to improve performances of systems such as colloidosomes, foams, creams. For this, we combine micro-tracking in real-space with measurement in momentum-space via x-ray photon-correlation spectroscopy and Digital Fourier Microscopy. Using these complementary techniques, we extend the spatial range of investigation beyond the limits of each one. We find a dynamical transition from Brownian diffusion to an arrested state driven by compression, characterized by intermittent rearrangements, compatible with a repulsive glass phase. The rearrangement and relaxation of the monolayer structure results dramatically hindered by the presence of NPs, which is relevant to explain some the mechanical features observed for the dynamic surface pressure response of these systems and which can be relevant for the respiratory physiology and for future drug-delivery composite systems. PMID:26658474

  9. 2D dynamical arrest transition in a mixed nanoparticle-phospholipid layer studied in real and momentum spaces

    NASA Astrophysics Data System (ADS)

    Orsi, Davide; Guzmán, Eduardo; Liggieri, Libero; Ravera, Francesca; Ruta, Beatrice; Chushkin, Yuriy; Rimoldi, Tiziano; Cristofolini, Luigi

    2015-12-01

    We investigate the interfacial dynamics of a 2D self-organized mixed layer made of silica nanoparticles interacting with phospholipid (DPPC) monolayers at the air/water interface. This system has biological relevance, allowing investigation of toxicological effects of nanoparticles on model membranes and lung surfactants. It might also provide bio-inspired technological solutions, exploiting the self-organization of DPPC to produce a non-trivial 2D structuration of nanoparticles. The characterization of interfacial dynamics yields information on the effects of NPs on the mechanical properties, important to improve performances of systems such as colloidosomes, foams, creams. For this, we combine micro-tracking in real-space with measurement in momentum-space via x-ray photon-correlation spectroscopy and Digital Fourier Microscopy. Using these complementary techniques, we extend the spatial range of investigation beyond the limits of each one. We find a dynamical transition from Brownian diffusion to an arrested state driven by compression, characterized by intermittent rearrangements, compatible with a repulsive glass phase. The rearrangement and relaxation of the monolayer structure results dramatically hindered by the presence of NPs, which is relevant to explain some the mechanical features observed for the dynamic surface pressure response of these systems and which can be relevant for the respiratory physiology and for future drug-delivery composite systems.

  10. Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material.

    PubMed

    Schusteritsch, Georg; Uhrin, Martin; Pickard, Chris J

    2016-05-11

    We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately 0.04 eV/atom to be created from its bulk structure, Hittorf's phosphorus, or a binding energy of 0.3-0.4 J/m(2) per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf's phosphorus to be a wide band gap semiconductor with a direct band gap of approximately 2.5 eV, and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between 3000-7000 cm(2) V(-1) s(-1). These combined properties make single-layered Hittorf's phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating in the low wavelength blue color range. PMID:27110837

  11. Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material

    NASA Astrophysics Data System (ADS)

    Schusteritsch, Georg; Uhrin, Martin; Pickard, Chris J.

    2016-05-01

    We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately $0.04~\\text{eV/atom}$ to be created from its bulk structure, Hittorf's phosphorus, or a binding energy of $0.3-0.4~\\text{J/m}^2$ per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf's phosphorus to be a wide band gap semiconductor with a direct band gap of approximately $2.5$~eV and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between $3000-7000$~cm$^2$V$^{-1}$s$^{-1}$. These combined properties make single-layered Hittorf's phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating in the low wavelength blue color range.

  12. 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

  13. Structure of a randomly grown 2-d network.

    PubMed

    Ajazi, Fioralba; Napolitano, George M; Turova, Tatyana; Zaurbek, Izbassar

    2015-10-01

    We introduce a growing random network on a plane as a model of a growing neuronal network. The properties of the structure of the induced graph are derived. We compare our results with available data. In particular, it is shown that depending on the parameters of the model the system undergoes in time different phases of the structure. We conclude with a possible explanation of some empirical data on the connections between neurons. PMID:26375356

  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. Crystal structure of the cowpox virus-encoded NKG2D ligand OMCP.

    PubMed

    Lazear, Eric; Peterson, Lance W; Nelson, Chris A; Fremont, Daved H

    2013-01-01

    The NKG2D receptor is expressed on the surface of NK, T, and macrophage lineage cells and plays an important role in antiviral and antitumor immunity. To evade NKG2D recognition, herpesviruses block the expression of NKG2D ligands on the surface of infected cells using a diverse repertoire of sabotage methods. Cowpox and monkeypox viruses have taken an alternate approach by encoding a soluble NKG2D ligand, the orthopoxvirus major histocompatibility complex (MHC) class I-like protein (OMCP), which can block NKG2D-mediated cytotoxicity. This approach has the advantage of targeting a single conserved receptor instead of numerous host ligands that exhibit significant sequence diversity. Here, we show that OMCP binds the NKG2D homodimer as a monomer and competitively blocks host ligand engagement. We have also determined the 2.25-Å-resolution crystal structure of OMCP from the cowpox virus Brighton Red strain, revealing a truncated MHC class I-like platform domain consisting of a beta sheet flanked with two antiparallel alpha helices. OMCP is generally similar in structure to known host NKG2D ligands but has notable variations in regions typically used to engage NKG2D. Additionally, the determinants responsible for the 14-fold-higher affinity of OMCP for human than for murine NKG2D were mapped to a single loop in the NKG2D ligand-binding pocket. PMID:23115291

  17. Gate-tunable diode and photovoltaic effect in an organic-2D layered material p-n junction.

    PubMed

    Vélez, Saül; Ciudad, David; Island, Joshua; Buscema, Michele; Txoperena, Oihana; Parui, Subir; Steele, Gary A; Casanova, Fèlix; van der Zant, Herre S J; Castellanos-Gomez, Andres; Hueso, Luis E

    2015-10-01

    The semiconducting p-n junction is a simple device structure with great relevance for electronic and optoelectronic applications. The successful integration of low-dimensional materials in electronic circuits has opened the way forward for producing gate-tunable p-n junctions. In that context, we present here an organic (Cu-phthalocyanine)-2D layered material (MoS2) hybrid p-n junction with both gate-tunable diode characteristics and photovoltaic effect. Our proof-of-principle devices show multifunctional properties with diode rectifying factors of up to 10(4), while under light exposure they exhibit photoresponse with a measured external quantum efficiency of ∼11%. As for their photovoltaic properties, we found open circuit voltages of up to 0.6 V and optical-to-electrical power conversion efficiency of 0.7%. The extended catalogue of known organic semiconductors and two-dimensional materials offer the prospect for tailoring the properties and the performance of the resulting devices, making organic-2D p-n junctions promising candidates for future technological applications. PMID:26335856

  18. 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

  19. 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.

  20. 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. PMID:26679513

  1. 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

  2. Room-Temperature Optical Tunability and Inhomogeneous Broadening in 2D-Layered Organic-Inorganic Perovskite Pseudobinary Alloys.

    PubMed

    Lanty, Gaëtan; Jemli, Khaoula; Wei, Yi; Leymarie, Joël; Even, Jacky; Lauret, Jean-Sébastien; Deleporte, Emmanuelle

    2014-11-20

    We focus here our attention on a particular family of 2D-layered and 3D hybrid perovskite molecular crystals, the mixed perovskites (C6H5-C2H4-NH3)2PbZ4(1-x)Y4x and (CH3-NH3)PbZ3(1-x)Y3x, where Z and Y are halogen ions such as I, Br, and Cl. Studying experimentally the disorder-induced effects on the optical properties of the 2D mixed layered materials, we demonstrate that they can be considered as pseudobinary alloys, exactly like Ga1-xAlxAs, Cd1-xHgxTe inorganic semiconductors, or previously reported 3D mixed hybrid perovskite compounds. 2D-layered and 3D hybrid perovskites afford similar continuous optical tunability at room temperature. Our theoretical analysis allows one to describe the influence of alloying on the excitonic properties of 2D-layered perovskite molecular crystals. This model is further refined by considering different Bohr radii for pure compounds. This study confirms that despite a large binding energy of several 100 meV, the 2D excitons present a Wannier character rather than a Frenkel character. The small inhomogeneous broadening previously reported in 3D hybrid compounds at low temperature is similarly consistent with the Wannier character of free excitons. PMID:26276477

  3. Development of an ab-initio calculation method for 2D layered materials-based optoelectronic devices

    NASA Astrophysics Data System (ADS)

    Kim, Han Seul; Kim, Yong-Hoon

    We report on the development of a novel first-principles method for the calculation of non-equilibrium nanoscale device operation process. Based on region-dependent Δ self-consistent field method beyond the standard density functional theory (DFT), we will introduce a novel method to describe non-equilibrium situations such as external bias and simultaneous optical excitations. In particular, we will discuss the limitation of conventional method and advantage of our scheme in describing 2D layered materials-based devices operations. Then, we investigate atomistic mechanism of optoelectronic effects from 2D layered materials-based devices and suggest the optimal material and architecture for such devices.

  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. Generation and Radiation of Acoustic Waves from a 2-D Shear Layer

    NASA Technical Reports Server (NTRS)

    Agarwal, Anurag; Morris, Philip J.

    2000-01-01

    A parallel numerical simulation of the radiation of sound from an acoustic source inside a 2-D jet is presented in this paper. This basic benchmark problem is used as a test case for scattering problems that are presently being solved by using the Impedance Mismatch Method (IMM). In this technique, a solid body in the domain is represented by setting the acoustic impedance of each medium, encountered by a wave, to a different value. This impedance discrepancy results in reflected and scattered waves with appropriate amplitudes. The great advantage of the use of this method is that no modifications to a simple Cartesian grid need to be made for complicated geometry bodies. Thus, high order finite difference schemes may be applied simply to all parts of the domain. In the IMM, the total perturbation field is split into incident and scattered fields. The incident pressure is assumed to be known and the equivalent sources for the scattered field are associated with the presence of the scattering body (through the impedance mismatch) and the propagation of the incident field through a non-uniform flow. An earlier version of the technique could only handle uniform flow in the vicinity of the source and at the outflow boundary. Scattering problems in non-uniform mean flow are of great practical importance (for example, scattering from a high lift device in a non-uniform mean flow or the effects of a fuselage boundary layer). The solution to this benchmark problem, which has an acoustic wave propagating through a non-uniform mean flow, serves as a test case for the extensions of the IMM technique.

  6. High-efficiency exfoliation of layered materials into 2D nanosheets in switchable CO2/Surfactant/H2O system

    NASA Astrophysics Data System (ADS)

    Wang, Nan; Xu, Qun; Xu, Shanshan; Qi, Yuhang; Chen, Meng; Li, Hongxiang; Han, Buxing

    2015-11-01

    Layered materials present attractive and important properties due to their two-dimensional (2D) structure, allowing potential applications including electronics, optoelectronics, and catalysis. However, fully exploiting the outstanding properties will require a method for their efficient exfoliation. Here we present that a series of layered materials can be successfully exfoliated into single- and few-layer nanosheets using the driving forces coming from the phase inversion, i.e., from micelles to reverse micelles in the emulsion microenvironment built by supercritical carbon dioxide (SC CO2). The effect of variable experimental parameters including CO2 pressure, ethanol/water ratio, and initial concentration of bulk materials on the exfoliation yield have been investigated. Moreover, we demonstrate that the exfoliated 2D nanosheets have their worthwhile applications, for example, graphene can be used to prepare conductive paper, MoS2 can be used as fluorescent label to perform cellular labelling, and BN can effectively reinforce polymers leading to the promising mechanical properties.

  7. 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

  8. 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

  9. High-pressure melt growth and transport properties of SiP, SiAs, GeP, and GeAs 2D layered semiconductors

    NASA Astrophysics Data System (ADS)

    Barreteau, C.; Michon, B.; Besnard, C.; Giannini, E.

    2016-06-01

    Silicon and Germanium monopnictides SiP, SiAs, GeP and GeAs form a family of 2D layered semiconductors. We have succeeded in growing bulk single crystals of these compounds by melt-growth under high pressure (0.5-1 GPa) in a cubic anvil hot press. Large (mm-size), shiny, micaceous crystals of GeP, GeAs and SiAs were obtained, and could be exfoliated into 2D flakes. Small and brittle crystals of SiP were yielded by this method. High-pressure sintered polycrystalline SiP and GeAs have also been successfully used as a precursor in the Chemical Vapor Transport growth of these crystals in the presence of I2 as a transport agent. All compounds are found to crystallize in the expected layered structure and do not undergo any structural transition at low temperature, as shown by Raman spectroscopy down to T=5 K. All materials exhibit a semiconducting behavior. The electrical resistivity of GeP, GeAs and SiAs is found to depend on temperature following a 2D-Variable Range Hopping conduction mechanism. The availability of bulk crystals of these compounds opens new perspectives in the field of 2D semiconducting materials for device applications.

  10. 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.

  11. 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

  12. 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.

  13. Layer-by-Layer Polyelectrolyte Assisted Growth of 2D Ultrathin MoS2 Nanosheets on Various 1D Carbons for Superior Li-Storage.

    PubMed

    Qu, Qunting; Qian, Feng; Yang, Siming; Gao, Tian; Liu, Weijie; Shao, Jie; Zheng, Honghe

    2016-01-20

    Transitional metal sulfide/carbon hybrids with well-defined structures could not only maximize the functional properties of each constituent but engender some unique synergistic effects, holding great promise for applications in Li-ion batteries and supercapacitors and for catalysis. Herein, a facile and versatile approach is developed to controllably grow 2D ultrathin MoS2 nanosheets with a large quantity of exposed edges onto various 1D carbons, including carbon nanotubes (CNTs), electrospun carbon nanofibers, and Te-nanowire-templated carbon nanofibers. The typical approach involves the employment of layer-by-layer (LBL) self-assembled polyelectrolyte, which controls spatially the uniform growth and orientation of ultrathin MoS2 nanosheets on these 1D carbons irrespective of their surface properties. Such unique structures of the as-prepared CNTs@MoS2 hybrid are significantly favorable for the fast diffusions of both Li-ions and electrons, satisfying the kinetic requirements of high-power lithium ion batteries. As a result, CNTs@MoS2 hybrids exhibit excellent electrochemical performances for lithium storage, including a high reversible capacity (1027 mAh g(-1)), high-rate capability (610 mAh g(-1) at 5 C), and excellent cycling stability (negligible capacity loss after 200 continuous cycles). PMID:26709711

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

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

    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 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.

  15. Structural dynamics inside a functionalized metal–organic framework probed by ultrafast 2D IR spectroscopy

    PubMed Central

    Nishida, Jun; Tamimi, Amr; Fei, Honghan; Pullen, Sonja; Ott, Sascha; Cohen, Seth M.; Fayer, Michael D.

    2014-01-01

    The structural elasticity of metal–organic frameworks (MOFs) is a key property for their functionality. Here, we show that 2D IR spectroscopy with pulse-shaping techniques can probe the ultrafast structural fluctuations of MOFs. 2D IR data, obtained from a vibrational probe attached to the linkers of UiO-66 MOF in low concentration, revealed that the structural fluctuations have time constants of 7 and 670 ps with no solvent. Filling the MOF pores with dimethylformamide (DMF) slows the structural fluctuations by reducing the ability of the MOF to undergo deformations, and the dynamics of the DMF molecules are also greatly restricted. Methodology advances were required to remove the severe light scattering caused by the macroscopic-sized MOF particles, eliminate interfering oscillatory components from the 2D IR data, and address Förster vibrational excitation transfer. PMID:25512539

  16. 2D Graphene Oxide Nanosheets as an Adhesive Over-Coating Layer for Flexible Transparent Conductive Electrodes

    NASA Astrophysics Data System (ADS)

    Moon, In Kyu; Kim, Jae Il; Lee, Hanleem; Hur, Kangheon; Kim, Woon Chun; Lee, Hyoyoung

    2013-01-01

    In recent, highly transparent and flexible, two-dimensional (2D) graphene oxide (GO) nanosheet has been paid attention for various applications. Due to an existence of a large amount of oxygen functional groups, the single 2D GO nanosheet has an insulating, transparent, highly dispersible in the eco-friendly water, and hydrophilic property that has strong adhesion to the hydrophilic surface, which will be the best candidate for the use of an over-coating layer (OCL) and protecting layer for a conductive nanowire based indium-free transparent conductive film (TCF). The ultrathin 2D adhesive GO OCL nanosheet is expected to tightly hold silver nanowires (AgNWs), reduce sheet resistance and produce uniform TCF, providing complete solution that simultaneously solves a high haze, low transparency with a conventional OCL and mechanical instability in cases without a thick OCL. Our novel 2D insulating and hydrophilic GO OCL successfully provided a large-area, flexible, and highly transparent AgNW TCF.

  17. Generation and Radiation of Acoustic Waves from a 2-D Shear Layer using the CE/SE Method

    NASA Technical Reports Server (NTRS)

    Loh, Ching Y.; Wang, Xiao Y.; Chang, Sin-Chung; Jorgenson, Philip C. E.

    2000-01-01

    In the present work, the generation and radiation of acoustic waves from a 2-D shear layer problem is considered. An acoustic source inside of a 2-D jet excites an instability wave in the shear layer, resulting in sound Mach radiation. The numerical solution is obtained by solving the Euler equations using the space time conservation element and solution element (CE/SE) method. Linearization is achieved through choosing a small acoustic source amplitude. The Euler equations are nondimensionalized as instructed in the problem statement. All other conditions are the same except that the Crocco's relation has a slightly different form. In the following, after a brief sketch of the CE/SE method, the numerical results for this problem are presented.

  18. Syntheses, structures, and properties of two novel cadmium coordination polymers with 1D and 2D structures

    NASA Astrophysics Data System (ADS)

    Yan, Li; Li, Chuanbi; Zhu, Dongsheng; Xu, Lin

    2011-09-01

    Two novel complexes [Cd 2(MIP) 2(BDC) 2]n ( 1) [MIP = 2-(3-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline, BDC = terephthalic acid] and [Cd(IPM)(NDC)]n ( 2) [IPM = 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methoxyphenol, NDC = naphthalene-1,4-dicarboxylic acid] have been synthesized by hydrothermal reaction and characterized by elemental analysis, IR, single-crystal X-ray diffraction and thermogravimetric analysis (TGA). Complex 1 exhibits 1D zigzag chain structure and complex 2 shows 2D layer topology. The intermolecular C sbnd H⋯O interactions extend the complex 1 into 2D networks, and the existing H-bonds further stabilized the complexes 1-2, which can be proved by TGA experiment. Furthermore, the solid-state fluorescence spectrum of the complex 2 was studied, as well as the ligand IPM. The complex 2 exhibits intense broad emission at 540 nm at room temperature, which is red-shifted by 45 nm relative to that of free ligand IPM.

  19. Diverse 2D structures obtained by adsorption of charged ABA triblock copolymer on different surfaces

    NASA Astrophysics Data System (ADS)

    Kontturi, Katri S.; Vesterinen, Arja-Helena; Seppälä, Jukka; Laine, Janne

    2012-11-01

    In the larger context of 2D polymeric structures, the morphologies obtained by adsorption and subsequent drying of charged, ABA type amphiphilic triblock copolymer of poly[2-(dimethylamino)ethyl metacrylate] (PDMAEMA) and poly(propylene oxide) (PPO) were investigated with atomic force microscopy and X-ray photoelectron spectroscopy as well as in situ adsorption analysis with quartz crystal microbalance with dissipation monitoring. Hydrophilic silica and hydrophobic polystyrene (PS) were used as substrates for adsorption. The structures emerging from the self-assembly of adsorbing polymer were profoundly influenced by composition of the aqueous solution and the choice of substrate. When adsorbed from dilute polymer solution where the concentration is so low that the polymer does not yet show surface-active behavior, the triblock copolymer unimers associated on hydrophilic silica surface forming large, irregular clustered aggregates, with sizes increasing with electrolyte concentration of the solution. On a hydrophobic PS substrate, on the other hand, unimers spread much more evenly, forming clear surface patterns. The roughness of these patterned structures was tuned with the electrolyte concentration of the solution. Adsorption from a more concentrated polymer solution, where the surface-activity of the polymer is perceptible, resulted in the formation of a smooth film with complete coverage over the hydrophilic silica substrate when the electrolyte concentration was high. On PS, on the other hand, nucleation of evenly scattered globular, disk-like micelles was induced. Besides the dry film morphology, the even distribution of the irreversibly adsorbed polymer over the PS surface was likely to serve as an optimal platform for the build-up of reversible hydrophobically bound multilayers at high electrolyte concentration. The multilayer formation was reversible because a decrease in the electrolyte concentration of the solution re-introduces strong electrostatic

  20. Drag of a turbulent boundary layer with transverse 2D circular rods on the wall

    NASA Astrophysics Data System (ADS)

    Kamruzzaman, Md; Djenidi, L.; Antonia, R. A.; Talluru, K. M.

    2015-06-01

    In this paper, we present the results of a turbulent boundary layer developing over a rod-roughened wall with a spacing of ( is the spacing between two adjacent roughness elements, and is the rod diameter). Static pressure measurements are taken around a single roughness element to accurately determine the friction velocity, and the error in the origin, , which are the two prominent issues that surround rough-wall boundary layers. In addition, velocity measurements are taken at several streamwise locations using hot-wire anemometry to obtain from the momentum integral equation. Results showed that both methods give consistent values for , indicating that the contribution of the viscous drag over this rough wall is negligible. This supports the results of Perry et al. (J Fluid Mech 177:437-466, 1969) and Antonia and Luxton (J Fluid Mech 48(04):721-761, 1971) in a boundary layer and of Leonardi et al. (2003) in a channel flow but does not agree with those of Furuya et al. (J Fluids Eng 98(4):635-643, 1976). The results show that both and can be unambiguously measured on this particular rough wall. This paves the way for a proper comparison between the boundary layer developing over this wall and the smooth-wall turbulent boundary layer.

  1. 2-D elasticity solution of layered composite beams with viscoelastic interlayers

    NASA Astrophysics Data System (ADS)

    Wu, Peng; Zhou, Ding; Liu, Weiqing

    2016-02-01

    This paper focuses on the mechanical properties of layered composite beams with viscoelastic interlayers. The exact two-dimensional elasticity theory is used to represent the deformation of each beam layer. The viscoelastic interlayer is described by the Maxwell-Wiechert model through the quasi-elastic approximation, which greatly simplifies the analytical process. The stress function with a series of undetermined coefficients depending on the time variable is derived for each beam layer. No matter how many layers the beam includes, the total solution can be obtained rapidly and efficiently by using the recursive matrix technique. The present method can give the exact stress and deformation distributions in the beam, which cannot be predicted by the approximate theories such as the one-dimensional Euler-Bernoulli theory. The convergence of the solution is numerically verified. A comparison study indicates that the present results are in agreement with those obtained from the finite element method; however, they have obvious differences from the results based on the Euler-Bernoulli theory for thick beams. Finally, the variations of stresses and displacements with respect to time in a five-layer beam are discussed in detail.

  2. A fast and accurate method to predict 2D and 3D aerodynamic boundary layer flows

    NASA Astrophysics Data System (ADS)

    Bijleveld, H. A.; Veldman, A. E. P.

    2014-12-01

    A quasi-simultaneous interaction method is applied to predict 2D and 3D aerodynamic flows. This method is suitable for offshore wind turbine design software as it is a very accurate and computationally reasonably cheap method. This study shows the results for a NACA 0012 airfoil. The two applied solvers converge to the experimental values when the grid is refined. We also show that in separation the eigenvalues remain positive thus avoiding the Goldstein singularity at separation. In 3D we show a flow over a dent in which separation occurs. A rotating flat plat is used to show the applicability of the method for rotating flows. The shown capabilities of the method indicate that the quasi-simultaneous interaction method is suitable for design methods for offshore wind turbine blades.

  3. A 2-D orientation-adaptive prediction filter in lifting structures for image coding.

    PubMed

    Gerek, Omer N; Cetin, A Enis

    2006-01-01

    Lifting-style implementations of wavelets are widely used in image coders. A two-dimensional (2-D) edge adaptive lifting structure, which is similar to Daubechies 5/3 wavelet, is presented. The 2-D prediction filter predicts the value of the next polyphase component according to an edge orientation estimator of the image. Consequently, the prediction domain is allowed to rotate +/-45 degrees in regions with diagonal gradient. The gradient estimator is computationally inexpensive with additional costs of only six subtractions per lifting instruction, and no multiplications are required. PMID:16435541

  4. A numerical method for computing unsteady 2-D boundary layer flows

    NASA Technical Reports Server (NTRS)

    Krainer, Andreas

    1988-01-01

    A numerical method for computing unsteady two-dimensional boundary layers in incompressible laminar and turbulent flows is described and applied to a single airfoil changing its incidence angle in time. The solution procedure adopts a first order panel method with a simple wake model to solve for the inviscid part of the flow, and an implicit finite difference method for the viscous part of the flow. Both procedures integrate in time in a step-by-step fashion, in the course of which each step involves the solution of the elliptic Laplace equation and the solution of the parabolic boundary layer equations. The Reynolds shear stress term of the boundary layer equations is modeled by an algebraic eddy viscosity closure. The location of transition is predicted by an empirical data correlation originating from Michel. Since transition and turbulence modeling are key factors in the prediction of viscous flows, their accuracy will be of dominant influence to the overall results.

  5. A salt-bridge structure in solution revealed by 2D-IR spectroscopy.

    PubMed

    Huerta-Viga, Adriana; Domingos, Sérgio R; Amirjalayer, Saeed; Woutersen, Sander

    2014-08-14

    Salt bridges are important interactions for the stability of protein conformations, but up to now it has been difficult to determine salt-bridge geometries in solution. Here we characterize the spatial structure of a salt bridge between guanidinium (Gdm(+)) and acetate (Ac(-)) using two-dimensional vibrational (2D-IR) spectroscopy. We find that as a result of salt bridge formation there is a significant change in the infrared response of Gdm(+) and Ac(-), and cross peaks between them appear in the 2D-IR spectrum. From the 2D-IR spectrum we determine the relative orientation of the transition-dipole moments of the vibrational modes of Gdm(+) and Ac(-), as well as the coupling between them. PMID:24676430

  6. Wind-tunnel experiments of thermally-stratified turbulent boundary layer flow over a wall-mounted 2-D block

    NASA Astrophysics Data System (ADS)

    Zhang, Wei; Markfort, Corey; Porté-Agel, Fernando

    2014-05-01

    Turbulent boundary-layer flows over complex topography have been extensively studied in the atmospheric sciences and wind engineering communities. The upwind turbulence level, the atmospheric thermal stability and the shape of the topography as well as surface characteristics play important roles in turbulent transport of momentum and scalar fluxes. However, to the best of our knowledge, atmospheric thermal stability has rarely been taken into account in laboratory simulations, particularly in wind-tunnel experiments. Extension of such studies in thermally-stratified wind tunnels will substantially advance our understanding of thermal stability effects on the physics of flow over complex topography. Additionally, high-resolution experimental data can be used for development of new parameterization of surface fluxes and validation of numerical models such as Large-Eddy Simulation (LES). A series of experiments of neutral and thermally-stratified boundary-layer flows over a wall-mounted 2-D block were conducted at the Saint Anthony Falls Laboratory boundary-layer wind tunnel. The 2-D block, with a width to height ratio of 2:1, occupied the lowest 25% of the turbulent boundary layer. Stable and convective boundary layers were simulated by independently controlling the temperature of air flow, the test section floor, and the wall-mounted block surfaces. Measurements using high-resolution Particle Image Velocimetry (PIV), x-wire/cold-wire anemometry, thermal-couples and surface heat flux sensors were made to quantify the turbulent properties and surface fluxes in distinct macroscopic flow regions, including the separation/recirculation zones, evolving shear layer and the asymptotic far wake. Emphasis will be put on addressing thermal stability effects on the spatial distribution of turbulent kinetic energy (TKE) and turbulent fluxes of momentum and scalar from the near to far wake region. Terms of the TKE budget equation are also inferred from measurements and

  7. Controlling turbulent boundary layer separation using biologically inspired 2D transverse grooves

    NASA Astrophysics Data System (ADS)

    Lang, Amy; Jones, Emily; Afroz, Farhana

    2013-11-01

    It is theorized that the presence of grooves, such as the sinusoidal ones found on dolphin skin or the cavities that form between bristled shark skin scales, can lead to induced boundary layer mixing and result in the control of turbulent boundary layer separation. To test this hypothesis, a series of water tunnel experiments using DPIV studied the characteristics of a flat plate turbulent boundary layer whereby a rotating cylinder was used to induce an adverse pressure gradient and resulting flow separation. The experiments were repeated with the use of a plate covered with two types of grooves, rectangular and sinusoidal, with a spacing of 2 mm in size. Flow similarity of the cavity flow was preserved between the experiments and flow over bristled shark skin scales. Both geometries resulted in a reduction of flow separation as measured by backflow coefficient. In addition, Reynolds stress profiles showed that as the pressure gradient was increased, the sinusoidal geometry outperformed the rectangular grooves in terms of increased mixing close to the wall. The sinusoidal plate also generated a lower momentum deficit within the boundary layer which would indicate a smaller drag penalty. Support from NSF grant CBET 0932352 and a UA Graduate Council Fellowship is gratefully acknowledged.

  8. Multiple triangulation analysis: application to determine the velocity of 2-D structures

    NASA Astrophysics Data System (ADS)

    Zhou, X.-Z.; Zong, Q.-G.; Wang, J.; Pu, Z. Y.; Zhang, X. G.; Shi, Q. Q.; Cao, J. B.

    2006-11-01

    In order to avoid the ambiguity of the application of the Triangulation Method (multi-spacecraft timing method) to two-dimensional structures, another version of this method, the Multiple Triangulation Analysis (MTA) is used, to calculate the velocities of these structures based on 4-point measurements. We describe the principle of MTA and apply this approach to a real event observed by the Cluster constellation on 2 October 2003. The resulting velocity of the 2-D structure agrees with the ones obtained by some other methods fairly well. So we believe that MTA is a reliable version of the Triangulation Method for 2-D structures, and thus provides us a new way to describe their motion.

  9. Band engineering in a van der Waals heterostructure using a 2D polar material and a capping layer

    PubMed Central

    Cho, Sung Beom; Chung, Yong-Chae

    2016-01-01

    Van der Waals (vdW) heterostructures are expected to play a key role in next-generation electronic and optoelectronic devices. In this study, the band alignment of a vdW heterostructure with 2D polar materials was studied using first-principles calculations. As a model case study, single-sided fluorographene (a 2D polar material) on insulating (h-BN) and metallic (graphite) substrates was investigated to understand the band alignment behavior of polar materials. Single-sided fluorographene was found to have a potential difference along the out-of-plane direction. This potential difference provided as built-in potential at the interface, which shift the band alignment between h-BN and graphite. The interface characteristics were highly dependent on the interface terminations because of this built-in potential. Interestingly, this band alignment can be modified with a capping layer of graphene or BN because the capping layer triggered electronic reconstruction near the interface. This is because the bonding nature is not covalent, but van der Waals, which made it possible to avoid Fermi-level pinning at the interface. The results of this study showed that diverse types of band alignment can be achieved using polar materials and an appropriate capping layer. PMID:27301777

  10. Band engineering in a van der Waals heterostructure using a 2D polar material and a capping layer

    NASA Astrophysics Data System (ADS)

    Cho, Sung Beom; Chung, Yong-Chae

    2016-06-01

    Van der Waals (vdW) heterostructures are expected to play a key role in next-generation electronic and optoelectronic devices. In this study, the band alignment of a vdW heterostructure with 2D polar materials was studied using first-principles calculations. As a model case study, single-sided fluorographene (a 2D polar material) on insulating (h-BN) and metallic (graphite) substrates was investigated to understand the band alignment behavior of polar materials. Single-sided fluorographene was found to have a potential difference along the out-of-plane direction. This potential difference provided as built-in potential at the interface, which shift the band alignment between h-BN and graphite. The interface characteristics were highly dependent on the interface terminations because of this built-in potential. Interestingly, this band alignment can be modified with a capping layer of graphene or BN because the capping layer triggered electronic reconstruction near the interface. This is because the bonding nature is not covalent, but van der Waals, which made it possible to avoid Fermi-level pinning at the interface. The results of this study showed that diverse types of band alignment can be achieved using polar materials and an appropriate capping layer.

  11. Tunable Electronic Transport Properties of 2D Layered Double Hydroxide Crystalline Microsheets with Varied Chemical Compositions.

    PubMed

    Zhao, Yibing; Hu, Hai; Yang, Xiaoxia; Yan, Dongpeng; Dai, Qing

    2016-09-01

    Transistors based on layered double hydroxides (LDH) single microcrystal are fabricated, whose conductivity of LDH can be tuned by varying metal cations or interlayer anions, but weakly affected by external electric field. The carrier mobility can reach about 1 × 10(-5) cm(2) V(-1) s(-1) , a value comparable to that of organic C60-based transistors. This work paves a way for future electrical applications of LDH. PMID:27416544

  12. 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

  13. Discrete hexamer water clusters and 2D water layer trapped in three luminescent Ag/tetramethylpyrazine/benzene-dicarboxylate hosts: 1D chain, 2D layer and 3D network

    NASA Astrophysics Data System (ADS)

    Mei, Hong-Xin; Zhang, Ting; Huang, Hua-Qi; Huang, Rong-Bin; Zheng, Lan-Sun

    2016-03-01

    Three mix-ligand Ag(I) coordination compounds, namely, {[Ag10(tpyz) 5(L1) 5(H2 O)2].(H2 O)4}n (1, tpyz = 2,3,4,5-tetramethylpyrazine, H2 L1 = phthalic acid), [Ag4(tpyz) 2(L2) 2(H2 O)].(H2 O)5}n (2, H2 L2 = isophthalic acid) {[Ag2(tpyz) 2(L3) (H2 O)4].(H2 O)8}n (3, H2 L3 = terephthalic acid), have been synthesized and characterized by elemental analysis, IR, PXRD and X-ray single-crystal diffraction. 1 exhibits a 2D layer which can be simplified as a (4,4) net. 2 is a 3D network which can be simplified as a (3,3)-connected 2-nodal net with a point symbol of {102.12}{102}. 3 consists of linear [Ag(tpyz) (H2 O)2]n chain. Of particular interest, discrete hexamer water clusters were observed in 1 and 2, while a 2D L10(6) water layer exists in 3. The results suggest that the benzene dicarboxylates play pivotal roles in the formation of the different host architectures as well as different water aggregations. Moreover, thermogravimetric analysis (TGA) and emissive behaviors of these compounds were investigated.

  14. In situ optical measurement of the rapid Li intercalation and deintercalation dynamics in colloidal 2D layered TiS2 nanodiscs

    NASA Astrophysics Data System (ADS)

    Ren, Jiageng; Camacho-Forero, Luis E.; Rossi, Daniel; Park, Yerok; Balbuena, Perla B.; Son, Dong Hee

    2016-05-01

    We report the in situ optical measurements of the rapid Li intercalation and deintercalation dynamics in 2-dimensional (2D) layered transition metal dichalcogenide (TMD) with a nanoscale lateral dimension using thin films fabricated with size-controlled colloidal TiS2 nanodiscs. The films exhibiting high optical homogeneity, where the interband absorption changes near-linearly to the amount of intercalated Li, enabled facile optical probing of the intercalation dynamics overcoming the shortcomings of amperometry susceptible to complications from non-Faradaic processes. The time scale of Li intercalation and deintercalation was on the order of seconds in the nanodiscs of ~100 nm lateral dimension, indicating sufficiently rapid dynamic control of the intercalation-induced material properties with a reduced lateral dimension. The change in the rate and reversibility of the dynamics during the multiple intercalation/deintercalation cycles was also measured, providing a unique window to observe the effect of potential structural changes on the intercalation and deintercalation dynamics in 2D layered TMD structures with a nanoscale lateral dimension.We report the in situ optical measurements of the rapid Li intercalation and deintercalation dynamics in 2-dimensional (2D) layered transition metal dichalcogenide (TMD) with a nanoscale lateral dimension using thin films fabricated with size-controlled colloidal TiS2 nanodiscs. The films exhibiting high optical homogeneity, where the interband absorption changes near-linearly to the amount of intercalated Li, enabled facile optical probing of the intercalation dynamics overcoming the shortcomings of amperometry susceptible to complications from non-Faradaic processes. The time scale of Li intercalation and deintercalation was on the order of seconds in the nanodiscs of ~100 nm lateral dimension, indicating sufficiently rapid dynamic control of the intercalation-induced material properties with a reduced lateral dimension

  15. Evolution of seismic layer 2B across the Juan de Fuca Ridge from hydrophone streamer 2-D traveltime tomography

    NASA Astrophysics Data System (ADS)

    Newman, Kori R.; Nedimović, Mladen R.; Canales, J. Pablo; Carbotte, Suzanne M.

    2011-05-01

    How oceanic crust evolves has important implications for understanding both subduction earthquake hazards and energy and mass exchange between the Earth's interior and the oceans. Although considerable work has been done characterizing the evolution of seismic layer 2A, there has been little analysis of the processes that affect layer 2B after formation. Here we present high-resolution 2-D tomographic models of seismic layer 2B along ˜300 km long multichannel seismic transects crossing the Endeavour, Northern Symmetric, and Cleft segments of the Juan de Fuca Ridge. These models show that seismic layer 2B evolves rapidly following a different course than layer 2A. The upper layer 2B velocities increase on average by 0.8 km/s and reach a generally constant velocity of 5.2 ± 0.3 km/s within the first 0.5 Myr after crustal formation. This suggests that the strongest impact on layer 2B evolution may be that of mineral precipitation due to "active" hydrothermal circulation centered about the ridge crest and driven by the heat from the axial magma chamber. Variations in upper layer 2B velocity with age at time scales ≥0.5 Ma show correlation about the ridge axis indicating that in the long term, crustal accretion processes affect both sides of the ridge axis in a similar way. Below the 0.5 Ma threshold, differences in 2B velocity are likely imprinted during crustal formation or early crustal evolution. Layer 2B velocities at propagator wakes (5.0 ± 0.2 km/s), where enhanced faulting and cracking are expected, and at areas that coincide with extensional or transtensional faulting are on average slightly slower than in normal mature upper layer 2B. Analysis of the layer 2B velocities from areas where the hydrothermal patterns are known shows that the locations of current and paleohydrothermal discharge and recharge zones are marked by reduced and increased upper layer 2B velocities, respectively. Additionally, the distance between present up-flow and down-flow zones is

  16. Mass transfer through laminar boundary layer in 2-d microchannels with nonuniform cross section: the effect of wall curvature

    NASA Astrophysics Data System (ADS)

    Pedacchia, Augusta; Adrover, Alessandra

    2012-11-01

    We provide an analytical solution for the combined diffusive and convective 2-d mass transport from a surface film (of arbitrary shape at a given uniform concentration) to a pure solvent flowing in creeping flow conditions into a microchannel, delimited by a flat no-slip surface and by the releasing film itself. Such a problem arises in the study of swelling and dissolution of polimeric thin films under the action of a solvent tangential flow simulating the oral thin film dissolution for drug relase towards the buccal mucosa or oral cavity. We present a similarity solution for laminar forced convection mass (or heat) transfer that generalizes the classical boundary layer solution of the Graetz-Nusselt problem (valid for straight channels or pipes) to a solvent flowing in creeping flow conditions into a 2-d channel with cross-section continuously varying along the axial coordinate x. Close to the releasing boundary, parametrized by a curvilinear abscissa s, both tangential and normal velocity components play a role and their scaling behavior, as a function of wall distance r, should be taken into account in order to have an accurate description of the concentration profile in the boundary layer and of the dependence of the Sherwood number on the curvilinear abscissa s.

  17. Pores of the toxin FraC assemble into 2D hexagonal clusters in both crystal structures and model membranes.

    PubMed

    Mechaly, Ariel E; Bellomio, Augusto; Morante, Koldo; Agirre, Jon; Gil-Cartón, David; Valle, Mikel; González-Mañas, Juan Manuel; Guérin, Diego M A

    2012-11-01

    The recent high-resolution structure of the toxin FraC derived from the sea anemone Actinia fragacea has provided new insight into the mechanism of pore formation by actinoporins. In this work, we report two new crystal forms of FraC in its oligomeric prepore conformation. Together with the previously reported structure, these two new structures reveal that ring-like nonamers of the toxin assemble into compact two-dimensional hexagonal arrays. This supramolecular organization is maintained in different relative orientations adopted by the oligomers within the crystal layers. Analyses of the aggregation of FraC pores in both planar and curved (vesicles) model membranes show similar 2D hexagonal arrangements. Our observations support a model in which hexagonal pore-packing is a clustering mechanism that maximizes toxin-driven membrane damage in the target cell. PMID:22728830

  18. 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.

  19. Validation of a 2-D semi-coupled numerical model for fluid-structure-seabed interaction

    NASA Astrophysics Data System (ADS)

    Ye, Jianhong; Jeng, Dongsheng; Wang, Ren; Zhu, Changqi

    2013-10-01

    A 2-D semi-coupled model PORO-WSSI 2D (also be referred as FSSI-CAS 2D) for the Fluid-Structure-Seabed Interaction (FSSI) has been developed by employing RANS equations for wave motion in fluid domain, VARANS equations for porous flow in porous structures; and taking the dynamic Biot's equations (known as "u - p" approximation) for soil as the governing equations. The finite difference two-step projection method and the forward time difference method are adopted to solve the RANS, VARANS equations; and the finite element method is adopted to solve the "u - p" approximation. A data exchange port is developed to couple the RANS, VARANS equations and the dynamic Biot's equations together. The analytical solution proposed by Hsu and Jeng (1994) and some experiments conducted in wave flume or geotechnical centrifuge in which various waves involved are used to validate the developed semi-coupled numerical model. The sandy bed involved in these experiments is poro-elastic or poro-elastoplastic. The inclusion of the interaction between fluid, marine structures and poro-elastoplastic seabed foundation is a special point and highlight in this paper, which is essentially different with other previous coupled models The excellent agreement between the numerical results and the experiment data indicates that the developed coupled model is highly reliablefor the FSSI problem.

  20. 2D and 3D X-Ray Structural Microscopy Using Submicron-Resolution Laue Microdiffraction

    SciTech Connect

    Budai, John D.; Yang, Wenge; Larson, Bennett C.; Tischler, Jonathan Z.; Liu, Wenjun; Ice, Gene E.

    2010-11-10

    We have developed a scanning, polychromatic x-ray microscopy technique with submicron spatial resolution at the Advanced Photon Source. In this technique, white undulator radiation is focused to submicron diameter using elliptical mirrors. Laue diffraction patterns scattered from the sample are collected with an area detector and then analyzed to obtain the local crystal structure, lattice orientation, and strain tensor. These new microdiffraction capabilities have enabled both 2D and 3D structural studies of materials on mesoscopic length-scales of tenths-to-hundreds of microns. For thin samples such as deposited films, 2D structural maps are obtained by step-scanning the area of interest. For example, 2D x-ray microscopy has been applied in studies of the epitaxial growth of oxide films. For bulk samples, a 3D differential-aperture x-ray microscopy technique has been developed that yields the full diffraction information from each submicron volume element. The capabilities of 3D x-ray microscopy are demonstrated here with measurements of grain orientations and grain boundary motion in polycrystalline aluminum during 3D thermal grain growth. X-ray microscopy provides the needed, direct link between the experimentally measured 3D microstructural evolution and the results of theory and modeling of materials processes on mesoscopic length scales.

  1. High-efficiency exfoliation of layered materials into 2D nanosheets in switchable CO2/Surfactant/H2O system

    PubMed Central

    Wang, Nan; Xu, Qun; Xu, Shanshan; Qi, Yuhang; Chen, Meng; Li, Hongxiang; Han, Buxing

    2015-01-01

    Layered materials present attractive and important properties due to their two-dimensional (2D) structure, allowing potential applications including electronics, optoelectronics, and catalysis. However, fully exploiting the outstanding properties will require a method for their efficient exfoliation. Here we present that a series of layered materials can be successfully exfoliated into single- and few-layer nanosheets using the driving forces coming from the phase inversion, i.e., from micelles to reverse micelles in the emulsion microenvironment built by supercritical carbon dioxide (SC CO2). The effect of variable experimental parameters including CO2 pressure, ethanol/water ratio, and initial concentration of bulk materials on the exfoliation yield have been investigated. Moreover, we demonstrate that the exfoliated 2D nanosheets have their worthwhile applications, for example, graphene can be used to prepare conductive paper, MoS2 can be used as fluorescent label to perform cellular labelling, and BN can effectively reinforce polymers leading to the promising mechanical properties. PMID:26568039

  2. Structure-approximating inverse protein folding problem in the 2D HP model.

    PubMed

    Gupta, Arvind; Manuch, Ján; Stacho, Ladislav

    2005-12-01

    The inverse protein folding problem is that of designing an amino acid sequence which has a particular native protein fold. This problem arises in drug design where a particular structure is necessary to ensure proper protein-protein interactions. In this paper, we show that in the 2D HP model of Dill it is possible to solve this problem for a broad class of structures. These structures can be used to closely approximate any given structure. One of the most important properties of a good protein (in drug design) is its stability--the aptitude not to fold simultaneously into other structures. We show that for a number of basic structures, our sequences have a unique fold. PMID:16379538

  3. In situ optical measurement of the rapid Li intercalation and deintercalation dynamics in colloidal 2D layered TiS2 nanodiscs.

    PubMed

    Ren, Jiageng; Camacho-Forero, Luis E; Rossi, Daniel; Park, Yerok; Balbuena, Perla B; Son, Dong Hee

    2016-06-01

    We report the in situ optical measurements of the rapid Li intercalation and deintercalation dynamics in 2-dimensional (2D) layered transition metal dichalcogenide (TMD) with a nanoscale lateral dimension using thin films fabricated with size-controlled colloidal TiS2 nanodiscs. The films exhibiting high optical homogeneity, where the interband absorption changes near-linearly to the amount of intercalated Li, enabled facile optical probing of the intercalation dynamics overcoming the shortcomings of amperometry susceptible to complications from non-Faradaic processes. The time scale of Li intercalation and deintercalation was on the order of seconds in the nanodiscs of ∼100 nm lateral dimension, indicating sufficiently rapid dynamic control of the intercalation-induced material properties with a reduced lateral dimension. The change in the rate and reversibility of the dynamics during the multiple intercalation/deintercalation cycles was also measured, providing a unique window to observe the effect of potential structural changes on the intercalation and deintercalation dynamics in 2D layered TMD structures with a nanoscale lateral dimension. PMID:27189505

  4. 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

  5. Ab Initio Based 2D Continuum Mechanics - Sensitivity Prediction for Contact Resonance Atomic Force Microscopy Based Structure Fingerprints

    NASA Astrophysics Data System (ADS)

    Tu, Qing; Lange, Björn; Lopes, J. Marcelo J.; Zauscher, Stefan; Blum, Volker

    Contact resonance AFM is demonstrated as a powerful tool for mapping differences in the mechanical properties of 2D materials and heterostructures, permitting to resolve surface and subsurface structural differences of different domains. Measured contact resonance frequencies are related to the contact stiffness of the combined tip-sample system. Based on first principles predicted elastic properties and a continuum approach to model the mechanical impedance, we find contact stiffness ratios between different domains of few-layer graphene on 3C-SiC(111) in excellent agreement with experiment. We next demonstrate that the approach is able to quantitatively resolve differences between other 2D materials domains, e.g., for h-BN, MoS2 and MoO3 on graphene on SiC. We show that the combined effect of several materials parameters, especially the in-plane elastic properties and the layer thickness, determines the contact stiffness, therefore boosting the sensitivity even if the out-of-plane elastic properties are similar.

  6. 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.

  7. 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

  8. 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

  9. One pot sono-chemical synthesis of 2D layered MoS2 nanosheets

    NASA Astrophysics Data System (ADS)

    Kapatel, Sanni; Sumesh, C. K.

    2016-05-01

    Two-dimensional nanocrystals and monolayer of transition metal dichalcogenides show fascinating changes in its properties such as transition from direct to the indirect bandgap material. Due to light interaction with these monolayers optical absorption is enhanced in visible range a lot. Here, we report the synthesis of molybdenum disulphide (MoS2) nanocrystals through a time dependent sono-chemical liquid exfoliation method and its structural and optical analysis. The prepared nanocrystals of MoS2 have exhibited high crystalline quality with strong diffraction to the (002) plane at 14.44° in the X-ray diffractrogram. It was observed that the concentration of nanocrystals in the dispersion inclined by increasing the sonication time. The optical absorption study revealed an optical band gap of 1.84 eV.

  10. 2D NMR Methods for Structural Delineation of Copper(II) Complexes of Penicillin and Pilocarpine

    PubMed Central

    Gaggelli, Elena; Gaggelli, Nicola

    1994-01-01

    A method was developed for delineating the structure of paramagnetic metal complexes. The selective disappearance of cross-peaks in proton-carbon shift correlated 2D NMR maps was shown to uniquely depend upon the scalar and/or dipolar interaction between ligand nuclei and the unpaired electron(s), thus providing a means of identifying binding sites. Copper(II) was shown to form metal complexes with both Penicillin (PNC) and Pilocarpine (PLC) and the structure of the two 1:2 complexes in water solution at physiological pH were determined. PMID:18476239

  11. 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.

  12. Structural Characterization of Layered Morphologies in Precise Copolymers

    NASA Astrophysics Data System (ADS)

    Trigg, Edward; Gaines, Taylor; Wagener, Kenneth; Winey, Karen

    2015-03-01

    Layered morphologies have been observed in precise polyethylene-based copolymers that contain acid, charged, or polar functional groups precisely spaced along a linear alkane chain. Sufficiently long alkane segments form structures resembling orthorhombic polyethylene crystals, while the functional groups form 2-D layers that disrupt the alkane crystal structure to varying degrees. Here, layered morphologies in precise copolymers containing acrylic acid, phosphonic acid, imidazolium bromide, and sulfone groups are studied via X-ray scattering. Specifically, the composition profiles of the layered structures are obtained by Fourier synthesis, and the coherence length is investigated using peak width analysis. This analysis indicates that the layers of functional groups are frequently bordered by two crystallites, which suggests different dynamics relative to layers bordered by one crystalline and one amorphous microdomain. Detailed understanding of the structure of the layered morphologies will allow for a systematic investigation of proton and ion conductivity mechanisms, which are expected to occur through the high-dielectric layers.

  13. 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.

  14. High Resolution 2-D Fluoresd3nce Imaging of the Mass Boundary Layer Thickness at Free Water Surfaces

    NASA Astrophysics Data System (ADS)

    Kräuter, C.; Trofimova, D.; Kiefhaber, D.; Krah, N.; Jähne, B.

    2014-03-01

    A novel 2-D fluorescence imaging technique has been developed to visualize the thickness of the aqueous mass boundary layer at a free water surface. Fluorescence is stimulated by high-power LEDs and is observed from above with a low noise, high resolution and high-speed camera. The invasion of ammonia into water leads to an increase in pH (from a starting value of 4), which is visualized with the fluorescent dye pyranine. The flux of ammonia can be controlled by controlling its air side concentration. A higher flux leads to basic pH values (pH > 7) in a thicker layer at the water surface from which fluorescent light is emitted. This allows the investigation of processes affecting the transport of gases in different depths in the aqueous mass boundary layer. In this paper, the chemical system and optical components of the measurement method are presented and its applicability to a wind-wave tank experiment is demonstrated.

  15. Structure analysis of layer-by-layer multilayer films of colloidal particles

    NASA Astrophysics Data System (ADS)

    Batys, Piotr; Nosek, Magdalena; Weroński, Paweł

    2015-03-01

    We have mimicked the layer-by-layer self-assembling process of monodisperse colloidal particles at a solid-liquid interface using the extended random sequential adsorption model of hard spheres. We have studied five multilayer structures of similar thickness, each created at a different single-layer surface coverage. For each multilayer, we have determined its particle volume fraction as a function of distance from the interface. Additionally, we have characterized the film structure in terms of 2D and 3D pair-correlation functions. We have found that the coverage of about 0.3 is optimal for producing a uniform, constant-porosity multilayer in a minimum number of adsorption cycles. The single-layer coverage has also a significant effect on the primary maximum of 2D radial distribution function. In the case of multilayer with the coverage lower than 0.30 the 2D pair-correlation functions of even layers exhibit maxima decreasing with the increase in the layer number. We have verified our theoretical predictions experimentally. We have used fluorescence microscopy to determine the 2D pair-correlation functions for the second, third, and fourth layers of multilayer formed of micron-sized spherical latex particles. We have found a good agreement between our theoretical and experimental results, which confirms the validity of the extended RSA model.

  16. Anti-Ambipolar Field-Effect Transistors Based On Few-Layer 2D Transition Metal Dichalcogenides.

    PubMed

    Li, Yongtao; Wang, Yan; Huang, Le; Wang, Xiaoting; Li, Xingyun; Deng, Hui-Xiong; Wei, Zhongming; Li, Jingbo

    2016-06-22

    Two-dimensional (2D) materials and their related van der Waals heterostructures have attracted considerable interest for their fascinating new properties. There are still many challenges in realizing the potential of 2D semiconductors in practical (opto)electronics such as signal transmission and logic circuit, etc. Herein, we report the gate-tunable anti-ambipolar devices on the basis of few-layer transition metal dichalcogenides (TMDs) heterostructures to gain higher information storage density. Our study shows that carrier concentration regulated by the gate voltage plays a major role in the "anti-ambipolar" behavior, where the drain-source current can only pass through in specific range of gate voltage (Vg) and it will be restrained if the Vg goes beyond the range. Several improved strategies were theoretically discussed and experimentally adopted to obtain higher current on/off ratio for the anti-ambipolar devices, such as choosing suitable p-/n-pair, increasing carrier concentration by using thicker-layer TMDs, and so on. The modified SnS2/WSe2 device with the current on/off ratio exceeding 200 and on-state Vg ranging from -20 to 0 V was successfully achieved. On the basis of the anti-ambipolar field-effect transistors (FETs), we also reveal the potential of three-channel device unit for signal processing and information storage. With the equal quantity N of device units, 3(N) digital signals can be obtained from such three-channel devices, which are much larger than 2(N) ones obtained from traditional two-channel complementary metal oxide semiconductors (CMOS). PMID:27258569

  17. 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.

  18. Parametric analysis of 2D guided-wave photonic band gap structures

    NASA Astrophysics Data System (ADS)

    Ciminelli, C.; Peluso, F.; Armenise, M. N.

    2005-11-01

    The parametric analysis of the electromagnetic properties of 2D guided wave photonic band gap structures is reported with the aim of providing a valid tool for the optimal design. The modelling approach is based on the Bloch-Floquet method. Different lattice configurations and geometrical parameters are considered. An optimum value for the ratio between the hole (or rod) radius and the lattice constant does exist and the calculation demonstrated that it is almost independent from the etching depth, only depending on the lattice type. The results are suitable for the design optimisation of photonic crystal reflectors to be used in integrated optical devices.

  19. Parametric analysis of 2D guided-wave photonic band gap structures.

    PubMed

    Ciminelli, C; Peluso, F; Armenise, M

    2005-11-28

    The parametric analysis of the electromagnetic properties of 2D guided wave photonic band gap structures is reported with the aim of providing a valid tool for the optimal design. The modelling approach is based on the Bloch-Floquet method. Different lattice configurations and geometrical parameters are considered. An optimum value for the ratio between the hole (or rod) radius and the lattice constant does exist and the calculation demonstrated that it is almost independent from the etching depth, only depending on the lattice type. The results are suitable for the design optimisation of photonic crystal reflectors to be used in integrated optical devices. PMID:19503180

  20. 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.

  1. Wind-tunnel experiments of turbulent flow over a surface-mounted 2-D block in a thermally-stratified boundary layer

    NASA Astrophysics Data System (ADS)

    Zhang, Wei; Markfort, Corey; Porté-Agel, Fernando

    2014-11-01

    Turbulent flows over complex surface topography have been of great interest in the atmospheric science and wind engineering communities. The geometry of the topography, surface roughness and temperature characteristics as well as the atmospheric thermal stability play important roles in determining momentum and scalar flux distribution. Studies of turbulent flow over simplified topography models, under neutrally stratified boundary-layer conditions, have provided insights into fluid dynamics. However, atmospheric thermal stability has rarely been considered in laboratory experiments, e.g., wind-tunnel experiments. Series of wind-tunnel experiments of thermally-stratified boundary-layer flow over a surface-mounted 2-D block, in a well-controlled boundary-layer wind tunnel, will be presented. Measurements using high-resolution PIV, x-wire/cold-wire anemometry and surface heat flux sensors were conducted to quantify the turbulent flow properties, including the size of the recirculation zone, coherent vortex structures and the subsequent boundary layer recovery. Results will be shown to address thermal stability effects on momentum and scalar flux distribution in the wake, as well as dominant mechanism of turbulent kinetic energy generation and consumption. The authors gratefully acknowledge funding from the Swiss National Foundation (Grant 200021-132122), the National Science Foundation (Grant ATM-0854766) and NASA (Grant NNG06GE256).

  2. 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.

  3. Structural description of acid-denatured cytochrome c by hydrogen exchange and 2D NMR

    SciTech Connect

    Jeng, Meifen; Englander, S.W.; Elove, G.A.; Wand, A.J.; Roder, H. )

    1990-11-01

    Hydrogen exchange and two-dimensional nuclear magnetic resonance (2D NMR) techniques were used to characterize the structure of oxidized horse cytochrome c at acid pH and high ionic strength. Under these conditions, cytochrome c is known to assume a globular conformation (A state) with properties resembling those of the molten globule state described for other proteins. In order to measure the rate of hydrogen-deuterium exchange for individual backbone amide protons in the A state, samples of oxidized cytochrome c were incubated at 20 {degree}C in D{sub 2}O buffer for time periods ranging from 2 min to 500 h. The exchange reaction was then quenched by transferring the protein to native conditions. The extent of exchange for 44 amide protons trapped in the refolded protein was measured by 2D NMR spectroscopy. The results show that this approach can provide detailed information on H-bonded secondary and tertiary structure in partially folded equilibrium forms of a protein. All of the slowly exchanging amide protons in the three major helices of native cytochrome c are strongly protected from exchange at acid pH, indicating that the A state contains native-like elements of helical secondary structure. By contrast, a number of amide protons involved in irregular tertiary H-bonds of the native structure are only marginally protected in the A state, indicating that these H-bonds are unstable or absent. The H-exchange results suggest that the major helices of cytochrome c and their common hydrophobic domain are largely preserved in the globular acidic form while the loop region of the native structure is flexible and partly disordered.

  4. 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).

  5. 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.

  6. 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.

  7. 2D Space-Confined Synthesis of Few-Layer MoS2 Anchored on Carbon Nanosheet for Lithium-Ion Battery Anode.

    PubMed

    Zhou, Jingwen; Qin, Jian; Zhang, Xiang; Shi, Chunsheng; Liu, Enzuo; Li, Jiajun; Zhao, Naiqin; He, Chunnian

    2015-04-28

    A facile and scalable 2D spatial confinement strategy is developed for in situ synthesizing highly crystalline MoS2 nanosheets with few layers (≤5 layers) anchored on 3D porous carbon nanosheet networks (3D FL-MoS2@PCNNs) as lithium-ion battery anode. During the synthesis, 3D self-assembly of cubic NaCl particles is adopted to not only serve as a template to direct the growth of 3D porous carbon nanosheet networks, but also create a 2D-confined space to achieve the construction of few-layer MoS2 nanosheets robustly lain on the surface of carbon nanosheet walls. In the resulting 3D architecture, the intimate contact between the surfaces of MoS2 and carbon nanosheets can effectively avoid the aggregation and restacking of MoS2 as well as remarkably enhance the structural integrity of the electrode, while the conductive matrix of 3D porous carbon nanosheet networks can ensure fast transport of both electrons and ions in the whole electrode. As a result, this unique 3D architecture manifests an outstanding long-life cycling capability at high rates, namely, a specific capacity as large as 709 mAh g(-1) is delivered at 2 A g(-1) and maintains ∼95.2% even after 520 deep charge/discharge cycles. Apart from promising lithium-ion battery anode, this 3D FL-MoS2@PCNN composite also has immense potential for applications in other areas such as supercapacitor, catalysis, and sensors. PMID:25791011

  8. 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.

  9. Observation of excitonic fine structure in a 2D transition-metal dichalcogenide semiconductor.

    PubMed

    Shang, Jingzhi; Shen, Xiaonan; Cong, Chunxiao; Peimyoo, Namphung; Cao, Bingchen; Eginligil, Mustafa; Yu, Ting

    2015-01-27

    Two-dimensional (2D) semiconductors, such as transition-metal dichalcogenide monolayers (TMD 1Ls), have attracted increasing attention owing to the underlying fundamental physics (e.g., many body effects) and the promising optoelectronic applications such as light-emitting diodes. Though much progress has been made, intrinsic excitonic states of TMD 1Ls are still highly debated in theory, which thirsts for direct experimental determination. Here, we report unconventional emission and excitonic fine structure in 1L WS2 revealed by electrical doping and photoexcitation, which reflects the interplay of exciton, trion, and other excitonic states. Tunable excitonic emission has been realized in a controllable manner via electrical and/or optical injection of charge carriers. Remarkably enough, the superlinear (i.e., quadratic) emission is unambiguously observed which is attributed to biexciton states, indicating the strong Coulomb interactions in such a 2D material. In a nearly neutral 1L WS2, trions and biexcitons possess large binding energies of ∼ 10-15 and 45 meV, respectively. Moreover, our finding of electrically induced robust emission opens up a possibility to boost the luminous efficiency of emerging 1L TMD light emitting diodes. PMID:25560634

  10. Impact of Structural Differences in Galactocerebrosides on the Behavior of 2D Monolayers.

    PubMed

    Stefaniu, Cristina; Ries, Annika; Gutowski, Olof; Ruett, Uta; Seeberger, Peter H; Werz, Daniel B; Brezesinski, Gerald

    2016-03-15

    The molecular interactions of three biologically important galactocerebrosides have been studied in monolayers formed at the soft air/water interface as 2D model membranes. Highly surface-sensitive techniques as GIXD (grazing incidence X-ray diffraction), IRRAS (infrared reflection-absorption spectroscopy), and BAM (Brewster angle microscopy) have been used. The study reveals that small differences in the chemical structure have a relevant impact on the physical-chemical properties and intermolecular interactions. The presence of a 2-d-hydroxyl group in the fatty acid favored for GalCer C24:0 (2-OH) monolayers a higher hydration state of the headgroup at low lateral pressures (<25 mN/m) and a higher condensation effect above 30 mN/m. An opposite behavior was recorded for GalCer C24:0 and GalCer C24:1, for which the intermolecular interactions are defined by the weakly hydrated but strong H-bonded interconnected head groups. Additionally, the 15-cis-double bond in the fatty acid chain (nervonic acid) of GalCer C24:1 stabilized the LE phase but did not disturb the packing parameters of the LC phase as compared with the saturated compound GalCer C24:0. PMID:26907993

  11. Experimental Database with Baseline CFD Solutions: 2-D and Axisymmetric Hypersonic Shock-Wave/Turbulent-Boundary-Layer Interactions

    NASA Technical Reports Server (NTRS)

    Marvin, Joseph G.; Brown, James L.; Gnoffo, Peter A.

    2013-01-01

    A database compilation of hypersonic shock-wave/turbulent boundary layer experiments is provided. The experiments selected for the database are either 2D or axisymmetric, and include both compression corner and impinging type SWTBL interactions. The strength of the interactions range from attached to incipient separation to fully separated flows. The experiments were chosen based on criterion to ensure quality of the datasets, to be relevant to NASA's missions and to be useful for validation and uncertainty assessment of CFD Navier-Stokes predictive methods, both now and in the future. An emphasis on datasets selected was on surface pressures and surface heating throughout the interaction, but include some wall shear stress distributions and flowfield profiles. Included, for selected cases, are example CFD grids and setup information, along with surface pressure and wall heating results from simulations using current NASA real-gas Navier-Stokes codes by which future CFD investigators can compare and evaluate physics modeling improvements and validation and uncertainty assessments of future CFD code developments. The experimental database is presented tabulated in the Appendices describing each experiment. The database is also provided in computer-readable ASCII files located on a companion DVD.

  12. Design and performance of a cryogenic scanning tunneling microscope in high magnetic field for 2D layered materials study

    NASA Astrophysics Data System (ADS)

    Chuang, Tien-Ming; Chung, Pei-Fang; Guan, Syu-You; Yu, Shan-An; Liu, Che-An; Hsu, Chia-Sheng; Su, Chih-Chuan; Sankar, Raman; Chou, Fang-Cheng

    2015-03-01

    We will describe the design and performance of a cryogenic scanning tunneling microscope (STM) system in a high magnetic field. A Pan-type STM is mounted on a homemade low vibration 4He pot refrigerator, which can be operated in continuous flow mode at T ~ 1.6K and in a magnetic field of up to 9 Tesla. A cleavage device at T =4.2K stage is used to cleave the 2D layered materials before inserting into STM as well as functioning as the radiation shield. The liquid helium boil rate of 4.6 liters per day is achieved due to our careful design, which allows the measurement at base temperature up to 10 days. We will demonstrate its capability of measuring atomically registered energy resolved spectroscopic maps in both real space and momentum space by our recent results on Rashba BiTeI. This work is supported by Ministry of Science and Technology, Taiwan and Kenda Foundation, Taiwan.

  13. 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

  14. A novel simple procedure to consider seismic soil structure interaction effects in 2D models

    NASA Astrophysics Data System (ADS)

    Jaramillo, Juan Diego; Gómez, Juan David; Restrepo, Doriam; Rivera, Santiago

    2014-09-01

    A method is proposed to estimate the seismic soil-structure-interaction (SSI) effects for use in engineering practice. It is applicable to 2D structures subjected to vertically incident shear waves supported by homogenous half-spaces. The method is attractive since it keeps the simplicity of the spectral approach, overcomes some of the difficulties and inaccuracies of existing classical techniques and yet it considers a physically consistent excitation. This level of simplicity is achieved through a response spectra modification factor that can be applied to the free-field 5%-damped response spectra to yield design spectral ordinates that take into account the scattered motions introduced by the interaction effects. The modification factor is representative of the Transfer Function (TF) between the structural relative displacements and the free-field motion, which is described in terms of its maximum amplitude and associated frequency. Expressions to compute the modification factor by practicing engineers are proposed based upon a parametric study using 576 cases representative of actual structures. The method is tested in 10 cases spanning a wide range of common fundamental vibration periods.

  15. Methods to determine the Orientation and Velocity of 2-D structures based on multi- spacecraft data

    NASA Astrophysics Data System (ADS)

    Zhang, X.; Pu, Z.; Zhou, X.; Wang, J.; Zong, Q.; Shi, Q.

    2006-12-01

    Many techniques have been developed to study the axial orientation and/or velocity of 2-D structures (flux ropes), by analyzing in situ data from single or multiple spacecraft. To obtain the axial orientation, there are magnetic based MVA (BMVA), current based MVA (CMVA), Minimum Direction Derivative (MDD) and Multiple Triangulation Analysis (MTA) as a modified version of timing method. To further calculate the velocity, we have DeHoffmann-Teller analysis, Spatio-Temporal Difference (STD) and several version of timing method including MTA. After a brief introduction on the principle of these methods, we theoretically estimate their error ranges based on modeled structures to examine the validity of these techniques. Because of their different principles, their error bars are shown to be distinct, depending on the parameters (such as radius, model selected and even the satellite crossing path) of the certain structure. The error estimation thus provides us some clue on the selection of methods under different conditions. Some real events are further analyzed using these techniques as the example.

  16. Prominence fine-structure dynamics as inferred from 2D non-LTE models

    NASA Astrophysics Data System (ADS)

    Gunar, Stanislav; Schmieder, Brigitte; Mein, Pierre; Heinzel, Petr

    2012-07-01

    2D multi-thread prominence fine structure models are able to produce synthetic Lyman spectra in very good agreement with spectral observations by SOHO/SUMER including the spectral line asymmetries. The synthetic differential emission measure curves derived from these models are also in a good agreement with observations. Now we show that these models are also able to produce synthetic H-alpha line profiles in very good agreement with observations which allows us to analyze not only the physical parameters of the prominence fine-structure plasma but also some aspects of its dynamical behaviour. We compare the synthetic H-alpha spectra with the observed spectra of the April 26, 2007 prominence using three statistical parameters: the line integrated intensity, the line full-width at the half-maximum (FWHM), and the Doppler velocity derived from shifts of the line profiles. This statistical analysis allows us to conclude that the overall statistical distribution of the LOS velocities in the April 26, 2007 prominence at the time of the observations was below +/-15 km/s and in the prominence core was close to +/-10 km/s. In combination with the analysis of the Lyman spectra we determine several physical parameters of the observed prominence fine structures which show that the April 26, 2007 prominence was relatively less massive. We are also able to put some constrains on the prominence core temperature that might be relatively low, reaching values below 6000 K.

  17. Learning structured models for segmentation of 2-D and 3-D imagery.

    PubMed

    Lucchi, Aurelien; Marquez-Neila, Pablo; Becker, Carlos; Li, Yunpeng; Smith, Kevin; Knott, Graham; Fua, Pascal

    2015-05-01

    Efficient and accurate segmentation of cellular structures in microscopic data is an essential task in medical imaging. Many state-of-the-art approaches to image segmentation use structured models whose parameters must be carefully chosen for optimal performance. A popular choice is to learn them using a large-margin framework and more specifically structured support vector machines (SSVM). Although SSVMs are appealing, they suffer from certain limitations. First, they are restricted in practice to linear kernels because the more powerful nonlinear kernels cause the learning to become prohibitively expensive. Second, they require iteratively finding the most violated constraints, which is often intractable for the loopy graphical models used in image segmentation. This requires approximation that can lead to reduced quality of learning. In this paper, we propose three novel techniques to overcome these limitations. We first introduce a method to "kernelize" the features so that a linear SSVM framework can leverage the power of nonlinear kernels without incurring much additional computational cost. Moreover, we employ a working set of constraints to increase the reliability of approximate subgradient methods and introduce a new way to select a suitable step size at each iteration. We demonstrate the strength of our approach on both 2-D and 3-D electron microscopic (EM) image data and show consistent performance improvement over state-of-the-art approaches. PMID:25438309

  18. Electronic structural Moiré pattern effects on MoS2/MoSe2 2D heterostructures.

    PubMed

    Kang, Jun; Li, Jingbo; Li, Shu-Shen; Xia, Jian-Bai; Wang, Lin-Wang

    2013-01-01

    The structural and electronic properties of MoS2/MoSe2 bilayers are calculated using first-principles methods. It is found that the interlayer van der Waals interaction is not strong enough to form a lattice-matched coherent heterostructure. Instead, a nanometer-scale Moiré pattern structure will be formed. By analyzing the electronic structures of different stacking configurations, we predict that the valence-band maximum (VBM) state will come from the Γ point due to interlayer electronic coupling. This is confirmed by a direct calculation of a Moiré pattern supercell containing 6630 atoms using the linear scaling three-dimensional fragment method. The VBM state is found to be strongly localized, while the conduction band minimum (CBM) state is only weakly localized, and it comes from the MoS2 layer at the K point. We predict such wave function localization can be a general feature for many two-dimensional (2D) van der Waals heterostructures and can have major impacts on the carrier mobility and other electronic and optical properties. PMID:24079953

  19. Comparison of 2D and 3D Fourier modal methods for modeling subwavelength-structured silicon waveguides

    NASA Astrophysics Data System (ADS)

    Kwiecien, Pavel; Richter, Ivan; Čtyroký, Jiří

    2012-02-01

    Frequency-domain Fourier modal methods have recently evolved into efficient tools for rigorous numerical modeling of a wide class of photonic and plasmonic structures and devices. In this contribution we describe the application of our 2D and 3D in-house tools, namely aperiodic rigorous coupled wave analysis (aRCWA) and bi-directional mode expansion propagation method using harmonic expansion (BEXX), on a recently described novel type of subwavelength grating (SWG) waveguides. They are created by means of periodically interlacing silicon segments with a superstrate material with a lower refractive index. It has been shown recently, both theoretically and experimentally, that for a suitable choice of SWG parameters such as grating period and duty cycle, the structure can support low-loss guided (Bloch) mode. Its effective index, mode profile and dispersion characteristics can thus be tailored to specific needs without the necessity of changing material composition. In our methods, either complex coordinate transformation or uniaxial anisotropic perfectly matched layers have been applied as efficient absorption boundary conditions. In order to reduce the number of expansion terms needed to reach required accuracy, the adaptive spatial resolution technique has been implemented. Structural symmetries of the devices can be fully utilized to this aim, too. Propagation constants of Bloch modes are also compared with those obtained with a full-vector film mode matching (FiMM) mode solver using the very simple effective medium theory (EMT).

  20. Comparison of 2D and 3D Fourier modal methods for modeling subwavelength-structured silicon waveguides

    NASA Astrophysics Data System (ADS)

    Kwiecien, Pavel; Richter, Ivan; Čtyroký, Jiří

    2011-09-01

    Frequency-domain Fourier modal methods have recently evolved into efficient tools for rigorous numerical modeling of a wide class of photonic and plasmonic structures and devices. In this contribution we describe the application of our 2D and 3D in-house tools, namely aperiodic rigorous coupled wave analysis (aRCWA) and bi-directional mode expansion propagation method using harmonic expansion (BEXX), on a recently described novel type of subwavelength grating (SWG) waveguides. They are created by means of periodically interlacing silicon segments with a superstrate material with a lower refractive index. It has been shown recently, both theoretically and experimentally, that for a suitable choice of SWG parameters such as grating period and duty cycle, the structure can support low-loss guided (Bloch) mode. Its effective index, mode profile and dispersion characteristics can thus be tailored to specific needs without the necessity of changing material composition. In our methods, either complex coordinate transformation or uniaxial anisotropic perfectly matched layers have been applied as efficient absorption boundary conditions. In order to reduce the number of expansion terms needed to reach required accuracy, the adaptive spatial resolution technique has been implemented. Structural symmetries of the devices can be fully utilized to this aim, too. Propagation constants of Bloch modes are also compared with those obtained with a full-vector film mode matching (FiMM) mode solver using the very simple effective medium theory (EMT).

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

    SciTech Connect

    K.R. Maskaly

    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.

  2. 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.

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. Hydrothermal synthesis and structural characterization of two 1-D and 2-D Dawson-based phosphotungstates

    SciTech Connect

    Zhao Junwei; Zheng Shoutian; Liu Wei; Yang Guoyu

    2008-03-15

    Two new Dawson-based phosphotungstates (H{sub 2}en){sub 0.5}H[Cu(en){sub 2}(H{sub 2}O)]{sub 2}{l_brace}[Cu(en){sub 2}]({alpha}{sub 1}-P{sub 2}W{sub 17}CuO{sub 61}){r_brace}.8H{sub 2}O (1) (en=ethylenediamine) and [4,4'-H{sub 2}bpy]{sub 2}{l_brace}[Cu(4,4'-bpy){sub 3}][Cu(4,4'-bpy){sub 4}(H{sub 2}O){sub 2}]{sub 2}[Cu(4,4'-bpy)][{alpha}-P{sub 2}W{sub 1=} 8O{sub 62}]{sub 2}{r_brace}.6H{sub 2}O (2) (4,4'-bpy=4,4'-bipyridine) have been hydrothermally synthesized and structurally characterized. 1 crystallizes in the triclinic space group P-1 with a=11.7626(17), b=13.246(2), c=29.350(5) A, {alpha}=87.355(5), {beta}=79.583(5), {gamma}=66.993(3){sup o}, V=4138.3(11) A{sup 3}, Z=2, GOF=1.089, R{sub 1}=0.0563 and wR{sub 2}=0.1505, whereas 2 belongs to the orthorhombic space group Iba2 with a=22.277(8), b=47.04(2), c=22.153(8) A, V=23215(17) A{sup 3}, Z=4, GOF=1.051, R{sub 1}=0.0627 and wR{sub 2}=0.1477. 1 consists of a 1-D linear chain structure constructed from monocopper{sup II}-substituted Dawson polyoxoanions, while 2 represents the first 2-D sheet-like structure with a (4,4)-connected topological net built up from plenary Dawson-type polyoxoanions and Cu{sup II}-4,4'-bpy complex cations in polyoxometalate chemistry. - Graphical abstract: Two Dawson-based phosphotungstates (H{sub 2}en){sub 0.5}H[Cu(en){sub 2}(H{sub 2}O)]{sub 2}{l_brace}[Cu(en){sub 2}]({alpha}{sub 1}-P{sub 2}W{sub 17}CuO{sub 61}){r_brace}.8H{sub 2}O (1) and [4,4'-H{sub 2}bpy]{sub 2}{l_brace}[Cu(4,4'-bpy){sub 3}][Cu(4,4'-bpy){sub 4}(H{sub 2}O){sub 2}]{sub 2}[Cu(4,4'-bpy)][{alpha}-P{sub 2}W{sub 1=} 8O{sub 62}]{sub 2}{r_brace}.6H{sub 2}O (2) have been hydrothermally synthesized and structurally characterized. 1 consists of a 1-D linear chain structure constructed from monocopper-substituted Dawson polyoxoanions, while 2 represents the first 2-D sheet-like structure with a (4,4)-connected topological net built up from saturated Dawson-type polyoxoanions and Cu{sup II}-4,4'-bpy complex cations in

  9. Prestack depth migration for complex 2D structure using phase-screen propagators

    SciTech Connect

    Roberts, P.; Huang, Lian-Jie; Burch, C.; Fehler, M.; Hildebrand, S.

    1997-11-01

    We present results for the phase-screen propagator method applied to prestack depth migration of the Marmousi synthetic data set. The data were migrated as individual common-shot records and the resulting partial images were superposed to obtain the final complete Image. Tests were performed to determine the minimum number of frequency components required to achieve the best quality image and this in turn provided estimates of the minimum computing time. Running on a single processor SUN SPARC Ultra I, high quality images were obtained in as little as 8.7 CPU hours and adequate images were obtained in as little as 4.4 CPU hours. Different methods were tested for choosing the reference velocity used for the background phase-shift operation and for defining the slowness perturbation screens. Although the depths of some of the steeply dipping, high-contrast features were shifted slightly the overall image quality was fairly insensitive to the choice of the reference velocity. Our jests show the phase-screen method to be a reliable and fast algorithm for imaging complex geologic structures, at least for complex 2D synthetic data where the velocity model is known.

  10. 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.

  11. 2D layered transport properties from topological insulator Bi2Se3 single crystals and micro flakes.

    PubMed

    Chiatti, Olivio; Riha, Christian; Lawrenz, Dominic; Busch, Marco; Dusari, Srujana; Sánchez-Barriga, Jaime; Mogilatenko, Anna; Yashina, Lada V; Valencia, Sergio; Ünal, Akin A; Rader, Oliver; Fischer, Saskia F

    2016-01-01

    Low-field magnetotransport measurements of topological insulators such as Bi2Se3 are important for revealing the nature of topological surface states by quantum corrections to the conductivity, such as weak-antilocalization. Recently, a rich variety of high-field magnetotransport properties in the regime of high electron densities (∼10(19) cm(-3)) were reported, which can be related to additional two-dimensional layered conductivity, hampering the identification of the topological surface states. Here, we report that quantum corrections to the electronic conduction are dominated by the surface states for a semiconducting case, which can be analyzed by the Hikami-Larkin-Nagaoka model for two coupled surfaces in the case of strong spin-orbit interaction. However, in the metallic-like case this analysis fails and additional two-dimensional contributions need to be accounted for. Shubnikov-de Haas oscillations and quantized Hall resistance prove as strong indications for the two-dimensional layered metallic behavior. Temperature-dependent magnetotransport properties of high-quality Bi2Se3 single crystalline exfoliated macro and micro flakes are combined with high resolution transmission electron microscopy and energy-dispersive x-ray spectroscopy, confirming the structure and stoichiometry. Angle-resolved photoemission spectroscopy proves a single-Dirac-cone surface state and a well-defined bulk band gap in topological insulating state. Spatially resolved core-level photoelectron microscopy demonstrates the surface stability. PMID:27270569

  12. 2D layered transport properties from topological insulator Bi2Se3 single crystals and micro flakes

    NASA Astrophysics Data System (ADS)

    Chiatti, Olivio; Riha, Christian; Lawrenz, Dominic; Busch, Marco; Dusari, Srujana; Sánchez-Barriga, Jaime; Mogilatenko, Anna; Yashina, Lada V.; Valencia, Sergio; Ünal, Akin A.; Rader, Oliver; Fischer, Saskia F.

    2016-06-01

    Low-field magnetotransport measurements of topological insulators such as Bi2Se3 are important for revealing the nature of topological surface states by quantum corrections to the conductivity, such as weak-antilocalization. Recently, a rich variety of high-field magnetotransport properties in the regime of high electron densities (∼1019 cm‑3) were reported, which can be related to additional two-dimensional layered conductivity, hampering the identification of the topological surface states. Here, we report that quantum corrections to the electronic conduction are dominated by the surface states for a semiconducting case, which can be analyzed by the Hikami-Larkin-Nagaoka model for two coupled surfaces in the case of strong spin-orbit interaction. However, in the metallic-like case this analysis fails and additional two-dimensional contributions need to be accounted for. Shubnikov-de Haas oscillations and quantized Hall resistance prove as strong indications for the two-dimensional layered metallic behavior. Temperature-dependent magnetotransport properties of high-quality Bi2Se3 single crystalline exfoliated macro and micro flakes are combined with high resolution transmission electron microscopy and energy-dispersive x-ray spectroscopy, confirming the structure and stoichiometry. Angle-resolved photoemission spectroscopy proves a single-Dirac-cone surface state and a well-defined bulk band gap in topological insulating state. Spatially resolved core-level photoelectron microscopy demonstrates the surface stability.

  13. 2D layered transport properties from topological insulator Bi2Se3 single crystals and micro flakes

    PubMed Central

    Chiatti, Olivio; Riha, Christian; Lawrenz, Dominic; Busch, Marco; Dusari, Srujana; Sánchez-Barriga, Jaime; Mogilatenko, Anna; Yashina, Lada V.; Valencia, Sergio; Ünal, Akin A.; Rader, Oliver; Fischer, Saskia F.

    2016-01-01

    Low-field magnetotransport measurements of topological insulators such as Bi2Se3 are important for revealing the nature of topological surface states by quantum corrections to the conductivity, such as weak-antilocalization. Recently, a rich variety of high-field magnetotransport properties in the regime of high electron densities (∼1019 cm−3) were reported, which can be related to additional two-dimensional layered conductivity, hampering the identification of the topological surface states. Here, we report that quantum corrections to the electronic conduction are dominated by the surface states for a semiconducting case, which can be analyzed by the Hikami-Larkin-Nagaoka model for two coupled surfaces in the case of strong spin-orbit interaction. However, in the metallic-like case this analysis fails and additional two-dimensional contributions need to be accounted for. Shubnikov-de Haas oscillations and quantized Hall resistance prove as strong indications for the two-dimensional layered metallic behavior. Temperature-dependent magnetotransport properties of high-quality Bi2Se3 single crystalline exfoliated macro and micro flakes are combined with high resolution transmission electron microscopy and energy-dispersive x-ray spectroscopy, confirming the structure and stoichiometry. Angle-resolved photoemission spectroscopy proves a single-Dirac-cone surface state and a well-defined bulk band gap in topological insulating state. Spatially resolved core-level photoelectron microscopy demonstrates the surface stability. PMID:27270569

  14. Effects of Precipitation on Ocean Mixed-Layer Temperature and Salinity as Simulated in a 2-D Coupled Ocean-Cloud Resolving Atmosphere Model

    NASA Technical Reports Server (NTRS)

    Li, Xiaofan; Sui, C.-H.; Lau, K-M.; Adamec, D.

    1999-01-01

    A two-dimensional coupled ocean-cloud resolving atmosphere model is used to investigate possible roles of convective scale ocean disturbances induced by atmospheric precipitation on ocean mixed-layer heat and salt budgets. The model couples a cloud resolving model with an embedded mixed layer-ocean circulation model. Five experiment are performed under imposed large-scale atmospheric forcing in terms of vertical velocity derived from the TOGA COARE observations during a selected seven-day period. The dominant variability of mixed-layer temperature and salinity are simulated by the coupled model with imposed large-scale forcing. The mixed-layer temperatures in the coupled experiments with 1-D and 2-D ocean models show similar variations when salinity effects are not included. When salinity effects are included, however, differences in the domain-mean mixed-layer salinity and temperature between coupled experiments with 1-D and 2-D ocean models could be as large as 0.3 PSU and 0.4 C respectively. Without fresh water effects, the nocturnal heat loss over ocean surface causes deep mixed layers and weak cooling rates so that the nocturnal mixed-layer temperatures tend to be horizontally-uniform. The fresh water flux, however, causes shallow mixed layers over convective areas while the nocturnal heat loss causes deep mixed layer over convection-free areas so that the mixed-layer temperatures have large horizontal fluctuations. Furthermore, fresh water flux exhibits larger spatial fluctuations than surface heat flux because heavy rainfall occurs over convective areas embedded in broad non-convective or clear areas, whereas diurnal signals over whole model areas yield high spatial correlation of surface heat flux. As a result, mixed-layer salinities contribute more to the density differences than do mixed-layer temperatures.

  15. 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.

  16. Two-Dimensional Layered Oxide Structures Tailored by Self-Assembled Layer Stacking via Interfacial Strain.

    PubMed

    Zhang, Wenrui; Li, Mingtao; Chen, Aiping; Li, Leigang; Zhu, Yuanyuan; Xia, Zhenhai; Lu, Ping; Boullay, Philippe; Wu, Lijun; Zhu, Yimei; MacManus-Driscoll, Judith L; Jia, Quanxi; Zhou, Honghui; Narayan, Jagdish; Zhang, Xinghang; Wang, Haiyan

    2016-07-01

    Study of layered complex oxides emerge as one of leading topics in fundamental materials science because of the strong interplay among intrinsic charge, spin, orbital, and lattice. As a fundamental basis of heteroepitaxial thin film growth, interfacial strain can be used to design materials that exhibit new phenomena beyond their conventional forms. Here, we report a strain-driven self-assembly of bismuth-based supercell (SC) with a two-dimensional (2D) layered structure. With combined experimental analysis and first-principles calculations, we investigated the full SC structure and elucidated the fundamental growth mechanism achieved by the strain-enabled self-assembled atomic layer stacking. The unique SC structure exhibits room-temperature ferroelectricity, enhanced magnetic responses, and a distinct optical bandgap from the conventional double perovskite structure. This study reveals the important role of interfacial strain modulation and atomic rearrangement in self-assembling a layered singe-phase multiferroic thin film, which opens up a promising avenue in the search for and design of novel 2D layered complex oxides with enormous promise. PMID:27295399

  17. 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

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

    PubMed Central

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

    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 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

  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. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Streamline and vorticity topology of eruption from a boundary layer induced by a 2D vortex patch

    NASA Astrophysics Data System (ADS)

    Andersen, Morten; Brons, Morten; Thompson, Mark

    2012-11-01

    We investigate the flow field generated by a vortex patch near a wall. Secondary vortices are created and boundary layer eruption may occur for increasing time or Reynolds number. The stream line topology and the vorticity topology are investigated and compared motivated by the work of Kudela & Malecha, Fluid Dyn. Res. 2009. Keeping track of vortices is a widely used procedure to explain ``what is going on'' in a fluid. However, different measures may be used for identifying a vortex. We will compare two of them under simplified conditions namely in the case of two dimensional incompressible flow with constant third component of the velocity vector. In the vorticity formulation a vortex is identified as an extremum of the vorticity. In the stream function formulation, if an elliptic fixed point exists then a vortex exists. The coordinate system is moving with constant speed equal to the generating vortex speed in inviscid flow. We find that vortex creation occur by saddle - node bifurcations in the streamlines, not by pinching off as suggested by Kudela & Malecha. Close to the creation of vortices, good agreement between the vorticity structure and the streamline topology is observed. At later stages, this may break down and streamline centers may disappear even though a vor.

  5. Tomographic reconstruction of layered tissue structures

    NASA Astrophysics Data System (ADS)

    Hielscher, Andreas H.; Azeez-Jan, Mohideen; Bartel, Sebastian

    2001-11-01

    In recent years the interest in the determination of optical properties of layered tissue structure has resurfaced. Applications include, for example, studies on layered skin tissue and underlying muscles, imaging of the brain underneath layers of skin, skull, and meninges, and imaging of the fetal head in utero beneath the layered structures of the maternal abdomen. In this work we approach the problem of layered structures in the framework of model-based iterative image reconstruction schemes. These schemes are currently developed to determine the optical properties inside tissue from measurement on the surface. If applied to layered structure these techniques yield substantial improvements over currently available semi-analytical approaches.

  6. Buffer layer for thin film structures

    DOEpatents

    Foltyn, Stephen R.; Jia, Quanxi; Arendt, Paul N.; Wang, Haiyan

    2006-10-31

    A composite structure including a base substrate and a layer of a mixture of strontium titanate and strontium ruthenate is provided. A superconducting article can include a composite structure including an outermost layer of magnesium oxide, a buffer layer of strontium titanate or a mixture of strontium titanate and strontium ruthenate and a top-layer of a superconducting material such as YBCO upon the buffer layer.

  7. Buffer layer for thin film structures

    DOEpatents

    Foltyn, Stephen R.; Jia, Quanxi; Arendt, Paul N.; Wang, Haiyan

    2010-06-15

    A composite structure including a base substrate and a layer of a mixture of strontium titanate and strontium ruthenate is provided. A superconducting article can include a composite structure including an outermost layer of magnesium oxide, a buffer layer of strontium titanate or a mixture of strontium titanate and strontium ruthenate and a top-layer of a superconducting material such as YBCO upon the buffer layer.

  8. 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

  9. 3D structural measurements of the proximal femur from 2D DXA images using a statistical atlas

    NASA Astrophysics Data System (ADS)

    Ahmad, Omar M.; Ramamurthi, Krishna; Wilson, Kevin E.; Engelke, Klaus; Bouxsein, Mary; Taylor, Russell H.

    2009-02-01

    A method to obtain 3D structural measurements of the proximal femur from 2D DXA images and a statistical atlas is presented. A statistical atlas of a proximal femur was created consisting of both 3D shape and volumetric density information and then deformably registered to 2D fan-beam DXA images. After the registration process, a series of 3D structural measurements were taken on QCT-estimates generated by transforming the registered statistical atlas into a voxel volume. These measurements were compared to the equivalent measurements taken on the actual QCT (ground truth) associated with the DXA images for each of 20 human cadaveric femora. The methodology and results are presented to address the potential clinical feasibility of obtaining 3D structural measurements from limited angle DXA scans and a statistical atlas of the proximal femur in-vivo.

  10. 2D THD and 3D TEHD analysis of large spindle supported thrust bearings with pins and double layer system used in the three gorges hydroelectric generators

    NASA Astrophysics Data System (ADS)

    Huang, B.; Wu, Z. D.; Wu, J. L.; Wang, L. Q.

    2012-11-01

    A 2D THD model and a 3DTEHD model for large spindle supported thrust bearings were set up and used to analyze the lubrication performance of the Three Gorges test thrust beating withpins and double layer system developed by Alstom Power. The finite difference method was employed to solve the THD model, and the thermal-elasticdeformations in the pad and runner were obtained by the finite element software ANSYS11.0. The data transfer between the THD model and ANSYS11.0 was carried out automatically by an interface program.A detailed comparison between the experimental results and numerical predictions by the two different modelsset up in this paper was carried out. Poor agreement has been found between the theoretical results obtained by 2D THD model and experimental data, while 3D TEHD provides fairly good agreement, confirming the importance of thermal effects and thermal-elastic deformations in both pad and runner.

  11. Study on molecular structure and hydration mechanism of Domyoji-ko starch by IR and NIR hetero 2D analysis

    NASA Astrophysics Data System (ADS)

    Katayama, Norihisa; Kondo, Miyuki; Miyazawa, Mitsuhiro

    2010-06-01

    The hydration structure of starch molecule in Domyoji-ko, which is made from gluey rice, was investigated by hetero 2D correlation analysis of IR and NIR spectroscopy. The feature near 1020 cm -1 in the IR spectra of Domyoji-ko is changed by rehydration process, indicating that the molecular structure of amylopectin in the starch has been varied by the hydration without heating. The intensity of a band at 4770 cm -1 in NIR spectra is decreasing with the increasing of either the heating time with water or rehydration time without heating. These results suggest that the hydration of Domyoji-ko has proceeded in similar mechanisms on these processes. The generalized hetero 2D IR-NIR correlation analysis for rehydration of Domyoji-ko has supported the assignments for NIR bands concerning the gelatinization of starch.

  12. REVIEW ARTICLE: Slow light modes for optical delay lines: 2D photonic crystal-based design structures, performances and challenges

    NASA Astrophysics Data System (ADS)

    Talneau, A.

    2010-10-01

    This paper presents an overview of 2D photonic crystal-based structures designed to display low group velocity as well as reduced group velocity dispersions. Their main envisioned applications are optical delay lines for telecom transmissions at 1.55 µm. Optical mechanisms responsible for slowing down the optical modes and encountered in the slow light regime serve as a guideline for this paper.

  13. Open-path TDL-Spectrometry for a Tomographic Reconstruction of 2D H2O-Concentration Fields in the Soil-Air-Boundary-Layer of Permafrost

    NASA Astrophysics Data System (ADS)

    Seidel, Anne; Wagner, Steven; Dreizler, Andreas; Ebert, Volker

    2013-04-01

    The melting of permafrost soils in arctic regions is one of the effects of climate change. It is recognized that climatically relevant gases are emitted during the thawing process, and that they may lead to a positive atmospheric feedback [1]. For a better understanding of these developments, a quantification of the gases emitted from the soil would be required. Extractive sensors with local point-wise gas sampling are currently used for this task, but are hampered due to the complex spatial structure of the soil surface, which complicates the situation due to the essential need for finding a representative gas sampling point. For this situation it would be much preferred if a sensor for detecting 2D-concentration fields of e.g. water vapor, (and in the mid-term also for methane or carbon dioxide) directly in the soil-atmosphere-boundary layer of permafrost soils would be available. However, it also has to be kept in mind that field measurements over long time periods in such a harsh environment require very sturdy instrumentation preferably without the need for sensor calibration. Therefore we are currently developing a new, robust TDLAS (tuneable diode laser absorption spectroscopy)-spectrometer based on cheap reflective foils [2]. The spectrometer is easily transportable, requires hardly any alignment and consists of industrially available, very stable components (e.g. diode lasers and glass fibers). Our measurement technique, open path TDLAS, allows for calibration-free measurements of absolute H2O concentrations. The static instrument for sampling open-path H2O concentrations consists of a joint sending and receiving optics at one side of the measurement path and a reflective element at the other side. The latter is very easy to align, since it is a foil usually applied for traffic purposes that retro-reflects the light to its origin even for large angles of misalignment (up to 60°). With this instrument, we achieved normalized detection limits of up to 0

  14. 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.

  15. Watching Silica's Dance: Imaging the Structure and Dynamics of the Atomic (Re-) Arrangements in 2D Glass

    NASA Astrophysics Data System (ADS)

    Muller, David

    2014-03-01

    Even though glasses are almost ubiquitous--in our windows, on our iPhones, even on our faces--they are also mysterious. Because glasses are notoriously difficult to study, basic questions like: ``How are the atoms arranged? Where and how do glasses break?'' are still under contention. We use aberration corrected transmission electron microscopy (TEM) to image the atoms in a new two-dimensional phase of silica glass - freestanding it becomes the world's thinnest pane of glass at only 3-atoms thick, and take a unique look into these questions. Using atom-by-atom imaging and spectroscopy, we are able to reconstruct the full structure and bonding of this 2D glass and identify it as a bi-tetrahedral layer of SiO2. Our images also strikingly resemble Zachariasen's original cartoon models of glasses, drawn in 1932. As such, our work realizes an 80-year-old vision for easily understandable glassy systems and introduces promising methods to test theoretical predictions against experimental data. We image atoms in the disordered solid and track their motions in response to local strain. We directly obtain ring statistics and pair distribution functions that span short-, medium-, and long-range order, and test these against long-standing theoretical predictions of glass structure and dynamics. We use the electron beam to excite atomic rearrangements, producing surprisingly rich and beautiful videos of how a glass bends and breaks, as well as the exchange of atoms at a solid/liquid interface. Detailed analyses of these videos reveal a complex dance of elastic and plastic deformations, phase transitions, and their interplay. These examples illustrate the wide-ranging and fundamental materials physics that can now be studied at atomic-resolution via transmission electron microscopy of two-dimensional glasses. Work in collaboration with: S. Kurasch, U. Kaiser, R. Hovden, Q. Mao, J. Kotakoski, J. S. Alden, A. Shekhawat, A. A. Alemi, J. P. Sethna, P. L. McEuen, A.V. Krasheninnikov

  16. Strained layer superlattice focal plane array having a planar structure

    DOEpatents

    Kim, Jin K; Carroll, Malcolm S; Gin, Aaron; Marsh, Phillip F; Young, Erik W; Cich, Michael J

    2012-10-23

    An infrared focal plane array (FPA) is disclosed which utilizes a strained-layer superlattice (SLS) formed of alternating layers of InAs and In.sub.xGa.sub.1-xSb with 0.ltoreq.x.ltoreq.0.5 epitaxially grown on a GaSb substrate. The FPA avoids the use of a mesa structure to isolate each photodetector element and instead uses impurity-doped regions formed in or about each photodetector for electrical isolation. This results in a substantially-planar structure in which the SLS is unbroken across the entire width of a 2-D array of the photodetector elements which are capped with an epitaxially-grown passivation layer to reduce or eliminate surface recombination. The FPA has applications for use in the wavelength range of 3-25 .mu.m.

  17. Integral equation analysis and optimization of 2D layered nanolithography masks by complex images Green's function technique in TM polarization.

    PubMed

    Haghtalab, Mohammad; Faraji-Dana, Reza

    2012-05-01

    Analysis and optimization of diffraction effects in nanolithography through multilayered media with a fast and accurate field-theoretical approach is presented. The scattered field through an arbitrary two-dimensional (2D) mask pattern in multilayered media illuminated by a TM-polarized incident wave is determined by using an electric field integral equation formulation. In this formulation the electric field is represented in terms of complex images Green's functions. The method of moments is then employed to solve the resulting integral equation. In this way an accurate and computationally efficient approximate method is achieved. The accuracy of the proposed method is vindicated through comparison with direct numerical integration results. Moreover, the comparison is made between the results obtained by the proposed method and those obtained by the full-wave finite-element method. The ray tracing method is combined with the proposed method to describe the imaging process in the lithography. The simulated annealing algorithm is then employed to solve the inverse problem, i.e., to design an optimized mask pattern to improve the resolution. Two binary mask patterns under normal incident coherent illumination are designed by this method, where it is shown that the subresolution features improve the critical dimension significantly. PMID:22561933

  18. 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

  19. 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. PMID:27349558

  20. 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

  1. Uncertainty Assessments of 2D and Axisymmetric Hypersonic Shock Wave - Turbulent Boundary Layer Interaction Simulations at Compression Corners

    NASA Technical Reports Server (NTRS)

    Gnoffo, Peter A.; Berry, Scott A.; VanNorman, John W.

    2011-01-01

    This paper is one of a series of five papers in a special session organized by the NASA Fundamental Aeronautics Program that addresses uncertainty assessments for CFD simulations in hypersonic flow. Simulations of a shock emanating from a compression corner and interacting with a fully developed turbulent boundary layer are evaluated herein. Mission relevant conditions at Mach 7 and Mach 14 are defined for a pre-compression ramp of a scramjet powered vehicle. Three compression angles are defined, the smallest to avoid separation losses and the largest to force a separated flow engaging more complicated flow physics. The Baldwin-Lomax and the Cebeci-Smith algebraic models, the one-equation Spalart-Allmaras model with the Catrix-Aupoix compressibility modification and two-equation models including Menter SST, Wilcox k-omega 98, and Wilcox k-omega 06 turbulence models are evaluated. Each model is fully defined herein to preclude any ambiguity regarding model implementation. Comparisons are made to existing experimental data and Van Driest theory to provide preliminary assessment of model form uncertainty. A set of coarse grained uncertainty metrics are defined to capture essential differences among turbulence models. Except for the inability of algebraic models to converge for some separated flows there is no clearly superior model as judged by these metrics. A preliminary metric for the numerical component of uncertainty in shock-turbulent-boundary-layer interactions at compression corners sufficiently steep to cause separation is defined as 55%. This value is a median of differences with experimental data averaged for peak pressure and heating and for extent of separation captured in new, grid-converged solutions presented here. This value is consistent with existing results in a literature review of hypersonic shock-turbulent-boundary-layer interactions by Roy and Blottner and with more recent computations of MacLean.

  2. Image inpainting on the basis of spectral structure from 2-D nonharmonic analysis.

    PubMed

    Hasegawa, Masaya; Kako, Takahiro; Hirobayashi, Shigeki; Misawa, Tadanobu; Yoshizawa, Toshio; Inazumi, Yasuhiro

    2013-08-01

    The restoration of images by digital inpainting is an active field of research and such algorithms are, in fact, now widely used. Conventional methods generally apply textures that are most similar to the areas around the missing region or use a large image database. However, this produces discontinuous textures and thus unsatisfactory results. Here, we propose a new technique to overcome this limitation by using signal prediction based on the nonharmonic analysis (NHA) technique proposed by the authors. NHA can be used to extract accurate spectra, irrespective of the window function, and its frequency resolution is less than that of the discrete Fourier transform. The proposed method sequentially generates new textures on the basis of the spectrum obtained by NHA. Missing regions from the spectrum are repaired using an improved cost function for 2D NHA. The proposed method is evaluated using the standard images Lena, Barbara, Airplane, Pepper, and Mandrill. The results show an improvement in MSE of about 10-20 compared with the examplar-based method and good subjective quality. PMID:23549889

  3. 2D metamaterials with hexagonal structure: spatial resonances and near field imaging.

    PubMed

    Zhuromskyy, O; Shamonina, E; Solymar, L

    2005-11-14

    The current and field distribution in a 2D metamaterial consisting of resonant elements in a hexagonal arrangement are found assuming magnetic interaction between the elements. The dispersion equation of magnetoinductive (MI) waves is derived with the aid of the direct and reciprocal lattice familiar from solid state theory. A continuous model for the current variation in the elements is introduced leading to the familiar wave equation in the form of a second order differential equation. The current distributions are shown to exhibit a series of spatial resonances for rectangular, circular and hexagonal boundaries. The axial and radial components of the resulting magnetic field are compared with previously obtained experimental results on a Swiss Roll metamaterial with hexagonal boundaries. Experimental and theoretical results are also compared for the near field image of an object in the shape of the letter M followed by a more general discussion of imaging. It is concluded that a theoretical formulation based on the propagation of MI waves can correctly describe the experimental results. PMID:19503131

  4. Residual resistance of 2D and 3D structures and Joule heat release.

    PubMed

    Gurevich, V L; Kozub, V I

    2011-06-22

    We consider a residual resistance and Joule heat release in 2D nanostructures as well as in ordinary 3D conductors. We assume that elastic scattering of conduction electrons by lattice defects is predominant. Within a rather intricate situation in such systems we discuss in detail two cases. (1) The elastic scattering alone (i.e. without regard of inelastic mechanisms of scattering) leads to a transition of the mechanical energy (stored by the electrons under the action of an electric field) into heat in a traditional way. This process can be described by the Boltzmann equation where it is possible to do the configuration averaging over defect positions in the electron-impurity collision term. The corresponding conditions are usually met in metals. (2) The elastic scattering can be considered with the help of the standard electron-impurity collision integral only in combination with some additional averaging procedure (possibly including inelastic scattering or some mechanisms of electron wavefunction phase destruction). This situation is typical for degenerate semiconductors with a high concentration of dopants and conduction electrons. Quite often, heat release can be observed via transfer of heat to the lattice, i.e. via inelastic processes of electron-phonon collisions and can take place at distances much larger than the size of the device. However, a direct heating of the electron system can be registered too by, for instance, local measurements of the current noise or direct measurement of an electron distribution function. PMID:21628783

  5. Image quality improvement for a 3D structure exhibiting multiple 2D patterns and its implementation.

    PubMed

    Hirayama, Ryuji; Nakayama, Hirotaka; Shiraki, Atsushi; Kakue, Takashi; Shimobaba, Tomoyoshi; Ito, Tomoyoshi

    2016-04-01

    A three-dimensional (3D) structure designed by our proposed algorithm can simultaneously exhibit multiple two-dimensional patterns. The 3D structure provides multiple patterns having directional characteristics by distributing the effects of the artefacts. In this study, we proposed an iterative algorithm to improve the image quality of the exhibited patterns and have verified the effectiveness of the proposed algorithm using numerical simulations. Moreover, we fabricated different 3D glass structures (an octagonal prism, a cube and a sphere) using the proposed algorithm. All 3D structures exhibit four patterns, and different patterns can be observed depending on the viewing direction. PMID:27137021

  6. Accurate Multi-Phase Traveltimes in 2-D Layered Media Using a Fast Marching Scheme With Source Grid Refinement

    NASA Astrophysics Data System (ADS)

    Rawlinson, N.; Sambridge, M.

    2003-12-01

    The accurate prediction of seismic traveltimes in layered media is required in many areas of seismology. In addition to simple refractions and reflections, complex phases comprising numerous transmission and reflection branches may exist; for instance, the so-called ``multiples" frequently identified in marine reflection seismology. We present a grid-based method for the accurate determination of multi-phase traveltimes in layered media of significant complexity. A finite difference eikonal solver known as the Fast Marching Method (FMM) is used to track wavefronts within a layer. FMM is a fast and unconditionally stable upwind scheme that is well suited to complex models, and can be used sequentially to track the multiple refraction and/or reflection branches of virtually any required phase. Although FMM was initially introduced as a first-order scheme, higher order operators can be used. A mixed-order scheme that preferentially uses second-order operators, but reverts to first-order operators when the required upwind traveltimes are unavailable, is one possibility. Despite improved accuracy, this scheme still suffers from first-order convergence due to high wavefront curvature and first-order accuracy in the vicinity of the source. To overcome this problem, we implement local grid refinement about the source. In order to retain stability, the edge of the refined grid conforms to the shape of the wavefront, so that information only flows out of the refined grid, and never back into it. Application of our new scheme to complex velocity media shows that grid refinement typically improves accuracy by an order of magnitude, with only a small increase in computation time ( ˜5%). Significantly, first-order convergence is replaced by near second-order convergence, even in media with velocity contrasts as large as 8:1. In one example, with a velocity grid defined by 257,121 nodes, reflection traveltimes from a strongly undulating interface were calculated with an error of

  7. 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.

  8. Novel vertical hetero- and homo-junction tunnel field-effect transistors based on multi-layer 2D crystals

    NASA Astrophysics Data System (ADS)

    Lu, Shang-Chun; Mohamed, Mohamed; Zhu, Wenjuan

    2016-03-01

    Vertical hetero- and homo-junction tunnel FET (TFET) based on multi-layer black phosphorus (BP) and transition metal dichalcogenides are proposed and studied by numerical simulations employing the semi-classical density gradient quantum correction model. It is found that the vertical TFET based on BP can achieve high on-current (>200 μA μm-1) and steep subthreshold swing (average value = 24.6 mV/dec) simultaneously, due to its high mobility, direct narrow bandgap, and low dielectric constant. We also found that the on-current in vertical TFETs based on MoS2/MoSe2 hetero-junction is two orders of magnitudes higher than the one in MoS2 homo-junction TFET, due to the reduced effective bandgap in heterostructure with staggered band alignment. In addition, we present various design considerations and recommendations as well as provide a qualitative comparison with published data.

  9. 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.

  10. On Parametric Sensitivity of Reynolds-Averaged Navier-Stokes SST Turbulence Model: 2D Hypersonic Shock-Wave Boundary Layer Interactions

    NASA Technical Reports Server (NTRS)

    Brown, James L.

    2014-01-01

    Examined is sensitivity of separation extent, wall pressure and heating to variation of primary input flow parameters, such as Mach and Reynolds numbers and shock strength, for 2D and Axisymmetric Hypersonic Shock Wave Turbulent Boundary Layer interactions obtained by Navier-Stokes methods using the SST turbulence model. Baseline parametric sensitivity response is provided in part by comparison with vetted experiments, and in part through updated correlations based on free interaction theory concepts. A recent database compilation of hypersonic 2D shock-wave/turbulent boundary layer experiments extensively used in a prior related uncertainty analysis provides the foundation for this updated correlation approach, as well as for more conventional validation. The primary CFD method for this work is DPLR, one of NASA's real-gas aerothermodynamic production RANS codes. Comparisons are also made with CFL3D, one of NASA's mature perfect-gas RANS codes. Deficiencies in predicted separation response of RANS/SST solutions to parametric variations of test conditions are summarized, along with recommendations as to future turbulence approach.

  11. Buckling in 2D periodic, soft and porous structures: effect of pore shape and lattice pattern

    NASA Astrophysics Data System (ADS)

    Shan, Sicong; Bertoldi, Katia; Shim, Jongmin; Overvelde, Johannes T. B.; Kang, Sung Hoon

    2013-03-01

    Adaptive structures allowing dramatic shape changes offer unique opportunities for the design of responsive and reconfigurable devices. Traditional morphing and foldable structures with stiff structural members and mechanical joints remains a challenge in manufacturing at small length scales. Soft structures where the folding mechanisms are induced by a mechanical instability represent a new class of novel adaptive materials which can be easily manufactured over a wide range of length scales. More specifically, soft porous structures with deliberately designed patterns can significantly change their architecture in response to diverse stimuli, opening avenues for reconfigurable devices that change their shapes to respond to their environment. While so far only two-dimensional periodic porous structures with circular holes arranged on a square or triangular lattice have been investigated, here we investigate both numerically and experimentally the effects of pore shape and lattice pattern on the macroscopic properties of the structures. Our results show that both the pore shape and lattice pattern can be used to effectively design desired materials and pave the way for the development of a new class of soft, active and reconfigurable devices over a wide range of length scales.

  12. Influence of cell wall shape and density on the mechanical behaviour of 2D foam structures

    SciTech Connect

    Harders, Harald . E-mail: h.harders@tu-bs.de; Hupfer, Knut; Roesler, Joachim

    2005-03-01

    This article describes simulations on the influence of the cell wall shape as well as the density on the elastic stiffness of regular and stochastic honeycomb structures. Starting from an equation by Gibson and Ashby for regular honeycombs, an analytical model is developed that describes the influence of different cell wall shapes on the elastic response of these structures. In addition, this analytical model is modified in order to use free parameters that can be fitted to finite element simulation results of stochastic Voronoi honeycomb structures. The model describes the results well. Young's modulus depends strongly on the cell wall shape, achieving a maximum for slightly concave shapes.

  13. 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

  14. New coordination polymers from 1D chain, 2D layer to 3D framework constructed from 1,2-phenylenediacetic acid and 1,3-bis(4-pyridyl)propane flexible ligands

    SciTech Connect

    Xin Lingyun; Liu Guangzhen; Wang Liya

    2011-06-15

    The hydrothermal reactions of Cd, Zn, or Cu(II) acetate salts with H{sub 2}PHDA and BPP flexible ligands afford three new coordination polymers, including [Cd(PHDA)(BPP)(H{sub 2}O)]{sub n}(1), [Zn(PHDA)(BPP)]{sub n}(2), and [Cu{sub 2}(PHDA){sub 2}(BPP)]{sub n}(3) (H{sub 2}PHDA=1,2-phenylenediacetic acid, BPP=1,3-bis(4-pyridyl)propane). The single-crystal X-ray diffractions reveal that all three complexes feature various metal carboxylate subunits extended further by the BPP ligands to form a diverse range of structures, displaying a remarked structural sensitivity to metal(II) cation. Complex 1 containing PHDA-bridged binuclear cadmium generates 1D double-stranded chain, complex 2 results in 2D{yields}2D interpenetrated (4,4) grids, and complex 3 displays a 3D self-penetrated framework with 4{sup 8}6{sup 6}8 rob topology. In addition, fluorescent analyses show that both 1 and 2 exhibit intense blue-violet photoluminescence in the solid state. - Graphical Abstract: We show diverse supramolecular frameworks based on the same ligands (PHDA and BPP) and different metal acetate salts including 1D double-stranded chain, 2D {yields} 2D twofold interpenetrated layer, and 3D self-penetration networks. Highlights: > Three metal(II = 2 /* ROMAN ) coordination polymers were synthesized using H{sub 2}PHDA and BPP. > The diversity of structures show a remarked sensitivity to metal(II) center. > Complexes show the enhancement of fluorescence compared to that of free ligand.

  15. Syntheses and crystal structures of four 1-D or 2-D coordination polymers based on 1-((benzotriazol-1-yl)methyl)-1 H-1,3-imidazole

    NASA Astrophysics Data System (ADS)

    Zhou, Xiaoli; Li, Weiqiang; Jin, Guanghua; Zhao, Dong; Zhu, Xiaoqing; Meng, Xiangru; Hou, Hongwei

    2011-05-01

    In this paper, four coordination polymers, {[Ag(bmi)]·NO 3} n ( 1), [Co(N 3) 2(bmi) 2] n ( 2), [Cu(SCN) 2(bmi) 2] n ( 3), and {[Cu(bmi) 2(CH 3OH)(H 2O)]·(ClO 4) 2} n ( 4) have been synthesized through the reactions of an unsymmetrical ligand 1-((benzotriazol-1-yl)methyl)-1 H-1,3-imidazole (bmi) with Ag(I), Co(II) and Cu(II) salts at room temperature. X-ray diffraction analyses showed that compound 1 exhibits double-stranded helical chain. Compounds 2- 4 display 2-D rhombus grid network structure. The rhombus grid consists of 32-membered rings, and gives the dimensions of ca. 8.9 × 8.9 Å for compound 2, ca. 10.1 × 10.1 Å for compound 3, and ca. 9.7 × 9.5 Å for compound 4. In addition, the 2-D layers of compound 3 are stacked into 3-D structure via π- π interactions, while the 3-D architecture of compound 4 is realized through complicated hydrogen bonds and π- π interactions. The thermal analyses of compounds 1 and 3 indicate that they have high thermal stability and are stable up to 259 °C.

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

    PubMed

    Reppert, Mike; Tokmakoff, Andrei

    2016-05-27

    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. PMID:27023758

  17. 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

  18. 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.

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

    PubMed

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

    2016-05-01

    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

  20. Fringe structures and tunable bandgap width of 2D boron nitride nanosheets

    PubMed Central

    Sajjad, Muhammad; Li, Eric Yiming; Zhang, Hongxin; Chu, Jin; Aldalbahi, Ali; Morell, Gerardo

    2014-01-01

    Summary We report studies of the surface fringe structures and tunable bandgap width of atomic-thin boron nitride nanosheets (BNNSs). BNNSs are synthesized by using digitally controlled pulse deposition techniques. The nanoscale morphologies of BNNSs are characterized by using scanning electron microscope (SEM), and transmission electron microscopy (TEM). In general, the BNNSs appear microscopically flat in the case of low temperature synthesis, whereas at high temperature conditions, it yields various curved structures. Experimental data reveal the evolutions of fringe structures. Functionalization of the BNNSs is completed with hydrogen plasma beam source in order to efficiently control bandgap width. The characterizations are based on Raman scattering spectroscopy, X-ray diffraction (XRD), and FTIR transmittance spectra. Red shifts of spectral lines are clearly visible after the functionalization, indicating the bandgap width of the BNNSs has been changed. However, simple treatments with hydrogen gas do not affect the bandgap width of the BNNSs. PMID:25161852

  1. 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.

  2. Two layer structure for reinforcing pothole repair

    NASA Astrophysics Data System (ADS)

    Yuan, Wei; Yuan, Kuo-Yao; Zou, Linhua; Yang, Jenn-Ming; Ju, Jiann-Wen; Kao, Wei; Carlson, Larry

    2013-04-01

    We have applied dicyclopentadiene (DCPD) resin for reinforcing pothole patch materials due to its unique properties - low cost, low viscosity at beginning and ultra-toughness after curing, chemical compatibility with tar, tunable curing profile through catalyst design. In this paper, we have designed a two layer structure - well compacted base layer and DCPD reinforced 1-1.5" top layer - for pothole repair. By choosing two graded asphalt mixes, a porous top layer and fully compacted base layer was prepared after compaction and ready for DCPD resin infiltration. The DCPD curing and infiltration profile within this porous top layer was measured with thermocouples. The rutting resistance was tested with home-made wheel rutter. The cage effect due to the p-DCPD wrapping was characterized with wheel penetration test. The results showed that this two layer structure pothole repair has greatly improved properties and can be used for pothole repair to increase the service life.

  3. Simulation of plasma double-layer structures

    NASA Technical Reports Server (NTRS)

    Borovsky, J. E.; Joyce, G.

    1982-01-01

    Electrostatic plasma double layers are numerically simulated by means of a magnetized 2 1/2 dimensional particle in cell method. The investigation of planar double layers indicates that these one dimensional potential structures are susceptible to periodic disruption by instabilities in the low potential plasmas. Only a slight increase in the double layer thickness with an increase in its obliqueness to the magnetic field is observed. Weak magnetization results in the double layer electric field alignment of accelerated particles and strong magnetization results in their magnetic field alignment. The numerical simulations of spatially periodic two dimensional double layers also exhibit cyclical instability. A morphological invariance in two dimensional double layers with respect to the degree of magnetization implies that the potential structures scale with Debye lengths rather than with gyroradii. Electron beam excited electrostatic electron cyclotron waves and (ion beam driven) solitary waves are present in the plasmas adjacent to the double layers.

  4. 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.

  5. Structural Disorder of Folded Proteins: Isotope-Edited 2D IR Spectroscopy and Markov State Modeling

    PubMed Central

    Baiz, Carlos R.; Tokmakoff, Andrei

    2015-01-01

    The conformational heterogeneity of the N-terminal domain of the ribosomal protein L9 (NTL91-39) in its folded state is investigated using isotope-edited two-dimensional infrared spectroscopy. Backbone carbonyls are isotope-labeled (13C=18O) at five selected positions (V3, V9, V9G13, G16, and G24) to provide a set of localized spectroscopic probes of the structure and solvent exposure at these positions. Structural interpretation of the amide I line shapes is enabled by spectral simulations carried out on structures extracted from a recent Markov state model. The V3 label spectrum indicates that the β-sheet contacts between strands I and II are well folded with minimal disorder. The V9 and V9G13 label spectra, which directly probe the hydrogen-bond contacts across the β-turn, show significant disorder, indicating that molecular dynamics simulations tend to overstabilize ideally folded β-turn structures in NTL91-39. In addition, G24-label spectra provide evidence for a partially disordered α-helix backbone that participates in hydrogen bonding with the surrounding water. PMID:25863066

  6. Simulation of Sintering of Layered Structures

    SciTech Connect

    OLEVSKY,EUGENE; TIKARE,VEENA; GARINO,TERRY J.; BRAGINSKY,MICHAEL V.

    2000-11-22

    An integrated approach, combining the continuum theory of sintering and Potts model based mesostructure evolution analysis, is used to solve the problem of bi-layered structure sintering. Two types of bi-layered structures are considered: layers of the same material with different initial porosity, and layers of two different materials. The effective sintering stress for the bi-layer powder sintering is derived, both at the meso- and the macroscopic levels. Macroscopic shape distortions and spatial distributions of porosity are determined as functions of the dimensionless specific time of sintering. The effect of the thickness of the layers on shrinkage, warpage, and pore-grain structure is studied. Ceramic ZnO powders are employed as a model experimental system to assess the model predictions.

  7. Tuning the Structural Color of a 2D Photonic Crystal Using a Bowl-like Nanostructure.

    PubMed

    Umh, Ha Nee; Yu, Sungju; Kim, Yong Hwa; Lee, Su Young; Yi, Jongheop

    2016-06-22

    Structural colors of the ordered photonic nanostructures are widely used as an effective platform for manipulating the propagation of light. Although several approaches have been explored in attempts to mimic the structural colors, improving the reproducibility, mechanical stability, and the economic feasibility of sophisticated photonic crystals prepared by complicated processes continues to pose a challenge. In this study, we report on an alternative, simple method for fabricating a tunable photonic crystal at room temperature. A bowl-like nanostructure of TiO2 was periodically arranged on a thin Ti sheet through a two-step anodization process where its diameters were systemically controlled by changing the applied voltage. Consequently, they displayed a broad color distribution, ranging from red to indigo, and the principal reason for color generation followed the Bragg diffraction theory. This noncolorant method was capable of reproducing a Mondrian painting on a centimeter scale without the need to employ complex architectures, where the generated structural colors were highly stable under mechanical or chemical influence. Such a color printing technique represents a potentially promising platform for practical applications for anticounterfeit trademarks, wearable sensors, and displays. PMID:27245939

  8. 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.

  9. 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.

  10. Perspective: Probing 2-D magnetic structures in a 3-D world

    NASA Astrophysics Data System (ADS)

    Grutter, A. J.

    2016-03-01

    Magnetic interfaces have been identified as promising systems upon which to base next-generation spintronic devices. In these nearly two-dimensional systems, deviations from bulk electronic structure and competition between nearly degenerate magnetic ground states allow the stabilization of widely tunable emergent properties. However, ever smaller length scales pose new challenges which must be overcome in order to understand and control magnetic properties at the atomic level. Using recent examples in oxide heterostructures and topological insulators, we discuss how combining techniques such as neutron scattering, X-ray scattering, X-ray spectroscopy, and transmission electron microscopy enables the probing of magnetism on the Angstrom scale.

  11. ADDENDUM: Addendum to `On the singularity structure of the 2D Ising model susceptibility'

    NASA Astrophysics Data System (ADS)

    Nickel, Bernie

    2000-03-01

    A remarkable product formula first derived by Palmer and Tracy (1981 Adv. Appl. Math. 2 329) for the integrand of the two-dimensional Ising model susceptibility expansion coefficients icons/Journals/Common/chi" ALT="chi" ALIGN="TOP"/> (2n ) for temperatures T less than the critical T c is shown to apply equally for icons/Journals/Common/chi" ALT="chi" ALIGN="TOP"/> (2n +1) for T >T c and agrees with formulae derived by Yamada (1984 Prog. Theor. Phys. 71 1416). This new representation simplifies the derivation of the results in the original paper of this title (1999 J. Phys. A: Math. Gen. 32 3889) to the extent that the leading series behaviour and the singularity structure can be deduced almost by inspection. The derivation of series is also simplified and I show, using extended series and knowledge of the singularity structure, that there is now unambiguous evidence for correction to scaling terms in the susceptibility beyond those inferred from a nonlinear scaling field analysis.

  12. Morphometric structural diversity of a natural armor assembly investigated by 2D continuum strain analysis.

    PubMed

    Varshney, Swati; Song, Juha; Li, Yaning; Boyce, Mary C; Ortiz, Christine

    2015-12-01

    Many armored fish scale assemblies use geometric heterogeneity of subunits as a design parameter to provide tailored biomechanical flexibility while maintaining protection from external penetrative threats. This study analyzes the spatially varying shape of individual ganoid scales as a structural element in a biological system, the exoskeleton of the armored fish Polypterus senegalus (bichir). X-ray microcomputed tomography is used to generate digital 3D reconstructions of the mineralized scales. Landmark-based geometric morphometrics is used to measure the geometric variation among scales and to define a set of geometric parameters to describe shape variation. A formalism using continuum mechanical strain analysis is developed to quantify the spatial geometry change of the scales and illustrate the mechanisms of shape morphing between scales. Five scale geometry variants are defined (average, anterior, tail, ventral, and pectoral fin) and their functional implications are discussed in terms of the interscale mobility mechanisms that enable flexibility within the exoskeleton. The results suggest that shape variation in materials design, inspired by structural biological materials, can allow for tunable behavior in flexible composites made of segmented scale assemblies to achieve enhanced user mobility, custom fit, and flexibility around joints for a variety of protective applications. PMID:26481418

  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. 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. PMID:26017551

  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. 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. PMID:26794410

  17. Robust Level Coincidences in the Subband Structure of Quasi 2D Systems

    NASA Astrophysics Data System (ADS)

    Winkler, R.; Wang, L. Y.; Lin, Y. H.; Chu, C. S.

    2011-03-01

    Recently, level crossings in the energy bands of crystals have been identified as a key signature for topological phase transitions. In general, three independent parameters must be tuned appropriately to bring two quantum levels into degeneracy. Using realistic models we show that for Bloch electrons in a crystal the parameter space controlling the occurrence of level coincidences has a much richer structure than anticipated previously. In particular, we identify cases where level coincidences depend on only two independent parameters thus making the level coincidences robust, i.e., they cannot be removed by a small perturbation of the Hamiltonian compatible with the crystal symmetry. We consider HgTe/CdTe quantum wells as a specific example. (See arXiv:1011.xxxx) Work supported by Taiwan NSC (Contract No. 99-2112-M-009-006) and a MOE-ATU grant. Work at Argonne supported by DOE BES under Contract No. DE-AC02-06CH11357.

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

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

    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.Composite molecule-nanoparticle hybrid systems have recently emerged as important materials for applications ranging from

  19. 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.

  20. 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.

  1. Structural and magnetic properties of quasi-1 and 2D pyrazine-containing spin-1/2 antiferromagnets.

    SciTech Connect

    Manson, J. L.; Connor, M. M.; Schlueter, J. A.; Hyzer, K. A.; Kykeem, A.; Materials Science Division; Eastern Washington Univ.

    2007-06-01

    Aqueous reaction of Cu(BF{sub 4}){sub 2}, NH{sub 4}HF{sub 2}, and pyrazine leads to formation of a novel 3D framework, [Cu(HF{sub 2})(pyz){sub 2}]BF{sub 4} (1), where 2D [Cu(pyz){sub 2}]{sup 2+} square layers are connected via HF{sub 2}{sup -}. A second compound, Cu(ReO{sub 4}){sub 2}(H{sub 2}O){sub 2}(pyz) (2), was the result of our attempt to create the perrhenate analog of 1; a linear chain compound consisting of CuO{sub 4}N{sub 2} octahedra linked through pyrazine ligands formed instead. Both compounds exhibit extensive hydrogen bonding interactions where bifluoride, F...H...F{sup -}, and O-H...O link layers and chains together in 1 and 2, respectively. Broad maxima indicative of short-range magnetic ordering (SRO) were observed in the magnetic susceptibility at 5.5 (1) and 7.7 K (2) while no evidence for the transition to long-range magnetic ordering (LRO) was detected above 2 K.

  2. Dynamics of quiescent prominence fine structures analyzed by 2D non-LTE modelling of the Hα line

    NASA Astrophysics Data System (ADS)

    Gunár, S.; Mein, P.; Schmieder, B.; Heinzel, P.; Mein, N.

    2012-07-01

    Aims: We analyze the dynamics of the prominence fine structures of a quiescent prominence observed on April 26, 2007 during a coordinated campaign of several spaceborne and ground-based instruments. We use Lyman spectra observed by SOHO/SUMER and the Hα line spectra obtained by MSDP spectrograph working at the Meudon Solar Tower. Methods: We employ the 2D multi-thread prominence fine-structure modelling that includes randomly distributed line-of-sight (LOS) velocities of individual threads to derive models producing synthetic Lyman lines in good agreement with the SOHO/SUMER observations. We then use these models to produce synthetic Hα line spectra that we compare with the observed spectra using three statistical parameters: the line integrated intensity, the line full-width at half-maximum (FWHM), and the Doppler velocity derived from shifts of the line profiles. Results: We demonstrate that the 2D multi-thread models that produce synthetic Lyman spectra in agreement with observations also generate synthetic Hα spectra in good agreement with the observed ones. The statistical analysis of the FWHM and Doppler velocities of the synthetic Hα line profiles show that the overall LOS velocities in the April 26, 2007 prominence at the time of the observations were below 15 km s-1 and in the prominence core were close to 10 km s-1. In combination with the analysis of the Lyman spectra, we determine several physical parameters of the observed prominence fine-structures that show that the April 26, 2007 prominence had a relatively low-mass weakly magnetized structure. We are also able to impose some constraints on the prominence core temperature, which may be relatively low, with values below 6000 K. Conclusions: The combination of 2D non-LTE prominence fine-structure modelling with the statistical analysis of the observed and synthetic Lyman and Hα spectra allows us to analyze the influence of the model input parameters and the velocity fields on the synthetic H

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. A Highly Water-Tolerant Magnesium(II) Coordination Polymer Derived from a Flexible Layered Structure.

    PubMed

    Ochi, Rika; Noro, Shin-Ichiro; Kamiya, Yuichi; Kubo, Kazuya; Nakamura, Takayoshi

    2016-07-25

    A two-dimensional (2D) layered Mg(II) coordination polymer (CP) with a high tolerance for H2 O was designed, synthesised, and crystallographically characterised. The synthesis was achieved by the introduction of a flexible 2D layered structure composed of Mg(II) ions and isonicotinate N-oxide ligands. Owing to its high H2 O tolerance, the obtained 2D layered structure has the flexibility to repeatedly adsorb a large amount of H2 O associated with interlayer expansion and enable the removal of H2 O from a H2 O/2-propanol mixed vapour. These results indicate that the CP could be an excellent dehydrating agent. PMID:27373696

  8. 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.

  9. Time-structuring in the evolution of 2D nanopatterns through interactions with substrate.

    PubMed

    Choudhuri, Madhumita; Datta, Alokmay

    2016-07-21

    intermediate length scale, in almost all the films coinciding with the emergence of the ρ state. The growth of this sub-diffusive regime is slower for stronger FNMA and FMMA, the interactions thus acting as control parameters in dictating the time structure of the spatio-temporal patterns. PMID:27313149

  10. 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.

  11. 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.

  12. The Kinematics of Turbulent Boundary Layer Structure

    NASA Technical Reports Server (NTRS)

    Robinson, Stephen Kern

    1991-01-01

    The long history of research into the internal structure of turbulent boundary layers has not provided a unified picture of the physics responsible for turbulence production and dissipation. The goals of the present research are to: (1) define the current state of boundary layer structure knowledge; and (2) utilize direct numerical simulation results to help close the unresolved issues identified in part A and to unify the fragmented knowledge of various coherent motions into a consistent kinematic model of boundary layer structure. The results of the current study show that all classes of coherent motion in the low Reynolds number turbulent boundary layer may be related to vortical structures, but that no single form of vortex is representative of the wide variety of vortical structures observed. In particular, ejection and sweep motions, as well as entrainment from the free-streem are shown to have strong spatial and temporal relationships with vortical structures. Disturbances of vortex size, location, and intensity show that quasi-streamwise vortices dominate the buffer region, while transverse vortices and vortical arches dominate the wake region. Both types of vortical structure are common in the log region. The interrelationships between the various structures and the population distributions of vortices are combined into a conceptual kinematic model for the boundary layer. Aspects of vortical structure dynamics are also postulated, based on time-sequence animations of the numerically simulated flow.

  13. Quantification of layered patterns with structural anisotropy: a comparison of biological and geological systems.

    PubMed

    Smolyar, I; Bromage, T; Wikelski, M

    2016-03-01

    Large-scale patterns evident from satellite images of aeolian landforms on Earth and other planets; those of intermediate scale in marine and terrestrial sand ripples and sediment profiles; and small-scale patterns such as lamellae in the bones of vertebrates and annuli in fish scales are each represented by layers of different thicknesses and lengths. Layered patterns are important because they form a record of the state of internal and external factors that regulate pattern formation in these geological and biological systems. It is therefore potentially possible to recognize trends, periodicities, and events in the history of the formation of these systems among the incremental sequences. Though the structures and sizes of these 2-D patterns are typically scale-free, they are also characteristically anisotropic; that is, the number of layers and their absolute thicknesses vary significantly during formation. The aim of the present work is to quantify the structure of layered patterns and to reveal similarities and differences in the processing and interpretation of layered landforms and biological systems. To reach this goal we used N-partite graph and Boolean functions to quantify the structure of layers and plot charts for "layer thickness vs. layer number" and "layer area vs. layer number". These charts serve as a source of information about events in the history of formation of layered systems. The concept of synchronization of layer formation across a 2-D plane is introduced to develop the procedure for plotting "layer thickness vs. layer number" and "layer area vs. layer number", which takes into account the structural anisotropy of layered patterns and increase signal-to-noise ratio in charts. Examples include landforms on Mars and Earth and incremental layers in human and iguana bones. PMID:27441261

  14. Structure of the low latitude boundary layer

    NASA Technical Reports Server (NTRS)

    Sckopke, N.; Paschmann, G.; Haerendel, G.; Sonnerup, B. U. O.; Bame, S. J.; Forbes, T. G.; Hones, E. W., Jr.; Russell, C. T.

    1980-01-01

    Observations at high temporal resolution of the frontside magnetopause and plasma boundary layer, made with the LASL/MPE fast plasma analyzer onboard the ISEE 1 and 2 spacecraft, revealed a complex quasiperiodic structure of some of the observed boundary layers. A cool tailward streaming boundary layer plasma was seen intermittently, with intervening periods of hot tenuous plasma which has properties similar to the magnetospheric population. While individual encounters with the boundary layer plasma last only a few minutes, the total observation time may extend over one hour or more.

  15. 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.

  16. Electronic band structure and charge density wave transition in quasi-2D KMo6O17 purple bronze

    NASA Astrophysics Data System (ADS)

    Valbuena, M. A.; Avila, J.; Vyalikh, D. V.; Guyot, H.; Laubschat, C.; Molodtsov, S. L.; Asensio, M. C.

    2008-03-01

    High resolution angle-resolved photoemission of quasi-2D KMo6O17 purple bronze has been performed in the range from room temperature to 130 K, slightly above the charge density wave (CDW) transition (Tc = 110 K), and down to 35 K (well below Tc). In this paper we report a detailed study of how electronic band structure is affected by this transition driven by the hidden nesting scenario. The expected spectroscopic fingerprints of the CDW phase transition have been found and discussed according to the hidden one dimension and the development of a quasi-commensurate CDW. The excellent agreement between theory and our experimental results makes of potassium purple bronze a reference system for studying this type of instabilities.

  17. An Improved Analytic Signal Technique for the Depth and Structural Index from 2D Magnetic Anomaly Data

    NASA Astrophysics Data System (ADS)

    Ma, Guoqing; Du, Xiaojuan

    2012-12-01

    This paper presents a new inversion method for the interpretation of 2D magnetic anomaly data, which uses the combination of the analytic signal and its total gradient to estimate the depth and the nature (structural index) of an isolated magnetic source. However, our proposed method is sensitive to noise. In order to lower the effect of noise, we apply upward continuation technique to smooth the anomaly. Tests on synthetic noise-free and noise corrupted magnetic data show that the new method can successfully estimate the depth and the nature of the causative source. The practical application of the technique is applied to measured magnetic anomaly data from Jurh area, northeast China, and the inversion results are in agreement with the inversion results from Euler deconvolution of the analytic signal.

  18. Identification of lagrangian coherent structures in the turbulent boundary layer

    NASA Astrophysics Data System (ADS)

    Pan, Chong; Wang, Jinjun; Zhang, Cao

    2009-02-01

    Using Finite-Time Lyapunov Exponents (FTLE) method, Lagrangian coherent structures (LCSs) in a fully developed flat-plate turbulent boundary layer are successfully identified from a two-dimensional (2D) velocity field obtained by time-resolved 2D PIV measurement. The typical LCSs in the turbulent boundary layer are hairpin-like structures, which are characterized as legs of quasi-streamwise vortices extending deep into the near wall region with an inclination angle θ to the wall, and heads of the transverse vortex tube located in the outer region. Statistical analysis on the characteristic shape of typical LCS reveals that the probability density distribution of θ accords well with t-distribution in the near wall region, but presents a bimodal distribution with two peaks in the outer region, corresponding to the hairpin head and the hairpin neck, respectively. Spatial correlation analysis of FTLE field is implemented to get the ensemble-averaged inclination angle θ R of typical LCS. θ R first increases and then decreases along the wall-normal direction, similar to that of the mean value of θ. Moreover, the most probable value of θ saturates at y +=100 with the maximum value of about 24°, suggesting that the most likely position where hairpins transit from the neck to the head is located around y +=100. The ensemble- averaged convection velocity U c of typical LCS is finally calculated from temporal-spatial correlation analysis of FTLE field. It is found that the wall-normal profile of the convection velocity U c( y) accords well with the local mean velocity profile U( y) beyond the buffer layer, evidencing that the downstream convection of hairpins determines the transportation properties of the turbulent boundary layer in the log-region and beyond.

  19. 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.

  20. 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

  1. 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.

  2. Self-Consistent Interpretation of the 2D Structure of the Liquid Au82Si18 Surface: Bending Rigidity and the Debye-Waller Effect

    NASA Astrophysics Data System (ADS)

    Mechler, S.; Pershan, P. S.; Yahel, E.; Stoltz, S. E.; Shpyrko, O. G.; Lin, B.; Meron, M.; Sellner, S.

    2010-10-01

    The structural and mechanical properties of 2D crystalline surface phases that form at the surface of liquid eutectic Au82Si18 are studied using synchrotron x-ray scattering over a large temperature range. In the vicinity of the eutectic temperature the surface consists of a 2D atomic bilayer crystalline phase that transforms into a 2D monolayer crystalline phase during heating. The latter phase eventually melts into a liquidlike surface on further heating. We demonstrate that the short wavelength capillary wave fluctuations are suppressed due to the bending rigidity of 2D crystalline phases. The corresponding reduction in the Debye-Waller factor allows for measured reflectivity to be explained in terms of an electron density profile that is consistent with the 2D surface crystals.

  3. Structure of relaminarizing turbulent boundary layers

    NASA Astrophysics Data System (ADS)

    Ramesh, O.; Patwardhan, Saurabh

    2014-11-01

    Relaminarization of a turbulent boundary layer in a strongly accelerated flow has received a great attention in recent times. It has been found that such relaminarization is a general and regularly occurring phenomenon in the leading-edge region of a swept wing of an airplane (van Dam et al., 1993). In this work, we investigate the effect of initial Reynolds number on the process of relaminarization in turbulent boundary layers. The experimental and numerical investigation of relaminarizing turbulent boundary layers undergoing same history reveals that the boundary layer with higher initial Reynolds number relaminarizes at a lower pressure gradient value compared to the one with lower Reynolds number. This effect can be explained on the inviscid theory proposed earlier in the literature. Further, various parameter criteria proposed to predict relaminarization, are assessed and the structure of relaminarizing boundary layers is investigated. A mechanism for stabilization of near-wall low speed streaks is proposed.

  4. 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

  5. Thermally-induced single-crystal-to-single-crystal transformations from a 2D two-fold interpenetrating square lattice layer to a 3D four-fold interpenetrating diamond framework and its application in dye-sensitized solar cells.

    PubMed

    Gao, Song; Fan, Rui Qing; Wang, Xin Ming; Wei, Li Guo; Song, Yang; Du, Xi; Xing, Kai; Wang, Ping; Yang, Yu Lin

    2016-07-28

    In this work, a rare 2D → 3D single-crystal-to-single-crystal transformation (SCSC) is observed in metal-organic coordination complexes, which is triggered by thermal treatment. The 2D two-fold interpenetrating square lattice layer [Cd(IBA)2]n (1) is irreversibly converted into a 3D four-fold interpenetrating diamond framework {[Cd(IBA)2(H2O)]·2.5H2O}n (2) (HIBA = 4-(1H-imidazol-1-yl)benzoic acid). Consideration is given to these two complexes with different interpenetrating structures and dimensionality, and their influence on photovoltaic properties are studied. Encouraged by the UV-visible absorption and HOMO-LUMO energy states matched for sensitizing TiO2, the two complexes are employed in combination with N719 in dye-sensitized solar cells (DSSCs) to compensate absorption in the ultraviolet and blue-violet region, offset competitive visible light absorption of I3(-) and reducing charge the recombination of injected electrons. After co-sensitization with 1 and 2, the device co-sensitized by 1/N719 and 2/N719 to yield overall efficiencies of 7.82% and 8.39%, which are 19.94% and 28.68% higher than that of the device sensitized only by N719 (6.52%). Consequently, high dimensional interpenetrating complexes could serve as excellent co-sensitizers and have application in DSSCs. PMID:27356177

  6. Five novel transition metal coordination polymers with 2D/3D framework structure based on flexible H{sub 2}tzda and ancillary ligand bpe

    SciTech Connect

    Wang Yuting; Xu Yan; Fan Yaoting; Hou Hongwei

    2009-10-15

    Five new transition metal coordination polymers based on H{sub 2}tzda and co-ligand bpe, {l_brace}[M(tzda)(bpe)].H{sub 2}O{r_brace}{sub n} [M=Zn(1), Cd(2), Mn(3), Co(4)] and [Ni{sub 2}(tzda){sub 2}(bpe){sub 2}(H{sub 2}O)]{sub n} (5) [H{sub 2}tzda=(1,3,4-thiadiazole-2,5-diyldithio)diacetic acid, bpe=1,2-bis(4-pyridyl)ethane], have been hydrothermally synthesized and structurally characterized. Compounds 1-4 feature a 2D-layered architecture generated from [M(tzda)]{sub n} moiety with double-chain structure cross-linking bpe spacers. However, the conformations bpe adopts in 3 and 4 are different from those in 1 and 2 due to the rotation of C-C single bond in bpe. Polymer 5 exhibits an interesting 3D porous framework with 2-fold interpenetration, in which intriguing 1D double helix chains are observed. The photoluminescence properties of 1 and 2 in the solid-state at room temperature are investigated. In addition, variable-temperature magnetic data show weak antiferromagnetic behavior in 3-5. - Graphical abstract: Five new transition metal coordination polymers based on flexible H{sub 2}tzda and bpe have been hydrothermally synthesized and characterized by X-ray diffraction, luminescent emission spectra and low-temperature magnetic measurements, respectively.

  7. Crystal structure and characterization of a novel luminescent 2D metal-organic framework, poly[aquaitaconatocalcium(II)] possessing an open framework structure with hydrophobic channels

    NASA Astrophysics Data System (ADS)

    Nair, Remya M.; Sudarsanakumar, M. R.; Suma, S.; Prathapachandra Kurup, M. R.

    2016-02-01

    A novel 2D metal-organic framework poly[aquaitaconatocalcium(II)] with an open framework structure has been successfully grown by single gel diffusion technique. Sodium metasilicate was used for gel preparation. The structure was determined by single crystal X-ray diffraction. The compound crystallizes in monoclinic space group P21/c with hydrophobic 1D channels. The obtained crystals were further characterized by elemental analysis, FT-IR and UV-Visible spectroscopy, powder X-ray diffraction and thermogravimetry. The luminescent property of the complex was also discussed.

  8. Nanomanufacturing : nano-structured materials made layer-by-layer.

    SciTech Connect

    Cox, James V.; Cheng, Shengfeng; Grest, Gary Stephen; Tjiptowidjojo, Kristianto; Reedy, Earl David, Jr.; Fan, Hongyou; Schunk, Peter Randall; Chandross, Michael Evan; Roberts, Scott A.

    2011-10-01

    Large-scale, high-throughput production of nano-structured materials (i.e. nanomanufacturing) is a strategic area in manufacturing, with markets projected to exceed $1T by 2015. Nanomanufacturing is still in its infancy; process/product developments are costly and only touch on potential opportunities enabled by growing nanoscience discoveries. The greatest promise for high-volume manufacturing lies in age-old coating and imprinting operations. For materials with tailored nm-scale structure, imprinting/embossing must be achieved at high speeds (roll-to-roll) and/or over large areas (batch operation) with feature sizes less than 100 nm. Dispersion coatings with nanoparticles can also tailor structure through self- or directed-assembly. Layering films structured with these processes have tremendous potential for efficient manufacturing of microelectronics, photovoltaics and other topical nano-structured devices. This project is designed to perform the requisite R and D to bring Sandia's technology base in computational mechanics to bear on this scale-up problem. Project focus is enforced by addressing a promising imprinting process currently being commercialized.

  9. Terrace Zone Structure in the Chicxulub Impact Crater Based on 2-D Seismic Reflection Profiles: Preliminary Results From EW#0501

    NASA Astrophysics Data System (ADS)

    McDonald, M. A.; Gulick, S. P.; Gorney, D. L.; Christeson, G. L.; Barton, P. J.; Morgan, J. V.; Warner, M. R.; Urrutia-Fucugauchi, J.; Melosh, H. J.; Vermeesch, P. M.; Surendra, A. T.; Goldin, T.; Mendoza, K.

    2005-05-01

    Terrace zones, central peaks, and flat floors characterize complex craters like the Chicxulub impact crater located near the northeast coast of the Yucatan Peninsula. The subsurface crater structure was studied using seismic reflection surveying in Jan/Feb 2005 by the R/V Maurice Ewing. We present 2-D seismic profiles including constant radius, regional, and grid profiles encompassing the 195 km width of the crater. These diversely oriented lines clearly show the terrace zones and aid in the search for crater ejecta as we investigate the formation of the crater including the incidence angle and direction of the extraterrestrial object that struck the Yucatan Peninsula 65 million years ago (K-T boundary). Terrace zones form in complex craters after the modification stage as a result of the gravitational collapse of overextended sediment back into the crater cavity. The terrace zone is clearly imaged on seismic profiles confirming the complex structure of the Chixculub crater. Recent work on reprocessed 1996 profiles found different sizes and spacing of the terraces and concluded that the variations in radial structure are a result of an oblique impact. A SW-NE profile from this study was the only line to show a concentration of deformation near the crater rim hinting that the northeast was the downrange direction of impact. We confirm this narrowing in terrace spacing using a profile with a similar orientation in the 2005 images. Through integration of the new dense grid of profiles and radial lines from the 1996 and 2005 surveys we map the 3-D variability of the terrace zones to further constrain impact direction and examine the formative processes of the Chixculub and other large impact craters.

  10. Two 2D metal-organic frameworks based on N-heterocyclic and polycarboxylates ligands: Syntheses, structures, and photoluminescent properties

    NASA Astrophysics Data System (ADS)

    Yan, Li; Li, Chuanbi; Zhu, Dongsheng

    2013-02-01

    Two novel complexes constructed from aromatic acid and N-heterocyclic ligands have been synthesized by hydrothermal reaction: {[Mn(dipt)(BDC)3ṡH2O]n (1) [dipt = 2-(2,4-dichlorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline, BDC = terephthalic acid] and [Pb(dnpt)(BDC)2]n (2) [dnpt = 2-(4-nitrophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline]. Complexes 1 and 2 were characterized by elemental analysis, IR, single crystal X-ray diffraction and thermogravimetric analysis (TGA). The results suggest that complexes 1-2 exhibit 1D chain structure. The intermolecular C-H⋯O and N-H⋯O interactions extend the complexes into 2D networks, and the existing H-bonds further stabilized the title complexes, which can be proved by TGA experiment. Furthermore, the solid-state fluorescence spectrum of complexes 1 and 2 were also investigated, as well as the ligands dipt and dnpt.

  11. Vertical 2D Heterostructures

    NASA Astrophysics Data System (ADS)

    Lotsch, Bettina V.

    2015-07-01

    Graphene's legacy has become an integral part of today's condensed matter science and has equipped a whole generation of scientists with an armory of concepts and techniques that open up new perspectives for the postgraphene area. In particular, the judicious combination of 2D building blocks into vertical heterostructures has recently been identified as a promising route to rationally engineer complex multilayer systems and artificial solids with intriguing properties. The present review highlights recent developments in the rapidly emerging field of 2D nanoarchitectonics from a materials chemistry perspective, with a focus on the types of heterostructures available, their assembly strategies, and their emerging properties. This overview is intended to bridge the gap between two major—yet largely disjunct—developments in 2D heterostructures, which are firmly rooted in solid-state chemistry or physics. Although the underlying types of heterostructures differ with respect to their dimensions, layer alignment, and interfacial quality, there is common ground, and future synergies between the various assembly strategies are to be expected.

  12. 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

  13. Self-assembly of silver(I) coordination polymers from aminopyrimidyl derivatives and malonate acid: From 1D chain to 2D layer

    NASA Astrophysics Data System (ADS)

    Sun, Di; Zhang, Na; Xu, Qin-Juan; Luo, Geng-Geng; Huang, Rong-Bin; Zheng, Lan-Sun

    2010-04-01

    Two new silver(I) coordination polymers (CPs) of the formula [Ag 2(dmapym) 4(mal)·H 2O] n ( 1) and [Ag 3(apym) 3(mal)NO 3] n ( 2) (dmapym = 2-amino-4,6-dimethylprimidine, apym = 2-aminopyrimidine, H 2mal = malonate) have been synthesized by reactions of AgNO 3 and 2-aminopyrimidyl ligands with malonate under the ammoniacal condition. Both complexes have been characterized by element analysis, IR and single-crystal X-ray diffraction. The monodentate dmapym and tridentate mal ligands link Ag(I) ions to give complex 1 a one-dimensional (1D) H-shaped chain structure. The complex 2 is a two-dimensional (2D) double sheet structure constructed by (4, 4) single sheet. Additionally, the hydrogen-bonding and C-H⋯π interactions also direct the self-assembly of supramolecular architectures. The photoluminescence properties of the 1 and 2 were investigated in the solid state at room temperature.

  14. 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.

  15. Electronic structure of bacterial surface protein layers

    SciTech Connect

    Maslyuk, Volodymyr V.; Mertig, Ingrid; Bredow, Thomas; Mertig, Michael; Vyalikh, Denis V.; Molodtsov, Serguei L.

    2008-01-15

    We report an approach for the calculation of the electronic density of states of the dried two-dimensional crystalline surface protein layer (S layer) of the bacterium Bacillus sphaericus NCTC 9602. The proposed model is based on the consideration of individual amino acids in the corresponding conformation of the peptide chain which additively contribute to the electronic structure of the entire protein complex. The derived results agree well with the experimental data obtained by means of photoemission (PE), resonant PE, and near-edge x-ray absorption spectroscopy.

  16. Identifying layers in random multiphase structures

    NASA Astrophysics Data System (ADS)

    Mader, Kevin; Stampanoni, Marco

    2016-01-01

    X-Ray microscopic methods, benefiting from the large penetration depth of X-rays in many materials, enable 3D investigation of a wide variety of samples. This allows for a wide variety of physical, chemical, and biological structures to be seen and explored, in some cases even in real time. Such measurements have lead to insights into paleontology, vulcanology, genetics, and material science. The ability to see and visualize complex systems can provide otherwise unobtainable information on structure, interactions, mechanical behavior, and evolution. The field has, however, led to a massive amount of new, heterogenous, difficult to process data. We present a general, model-free approach for characterizing multiphase 3D systems and show how the method can be applied to experimental X-ray microscopy data to better understand and quantify layer structure in two typical systems: investigation of layered fibers and clay samples.

  17. Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra.

    PubMed

    Golotvin, Sergey S; Vodopianov, Eugene; Pol, Rostislav; Lefebvre, Brent A; Williams, Antony J; Rutkowske, Randy D; Spitzer, Timothy D

    2007-10-01

    A method for structure validation based on the simultaneous analysis of a 1D (1)H NMR and 2D (1)H - (13)C single-bond correlation spectrum such as HSQC or HMQC is presented here. When compared with the validation of a structure by a 1D (1)H NMR spectrum alone, the advantage of including a 2D HSQC spectrum in structure validation is that it adds not only the information of (13)C shifts, but also which proton shifts they are directly coupled to, and an indication of which methylene protons are diastereotopic. The lack of corresponding peaks in the 2D spectrum that appear in the 1D (1)H spectrum, also gives a clear picture of which protons are attached to heteroatoms. For all these benefits, combined NMR verification was expected and found by all metrics to be superior to validation by 1D (1)H NMR alone. Using multiple real-life data sets of chemical structures and the corresponding 1D and 2D data, it was possible to unambiguously identify at least 90% of the correct structures. As part of this test, challenging incorrect structures, mostly regioisomers, were also matched with each spectrum set. For these incorrect structures, the false positive rate was observed as low as 6%. PMID:17694570

  18. Persistent Structures in the Turbulent Boundary Layer

    NASA Technical Reports Server (NTRS)

    Palumbo, Dan; Chabalko, Chris

    2005-01-01

    Persistent structures in the turbulent boundary layer are located and analyzed. The data are taken from flight experiments on large commercial aircraft. An interval correlation technique is introduced which is able to locate the structures. The Morlet continuous wavelet is shown to not only locates persistent structures but has the added benefit that the pressure data are decomposed in time and frequency. To better understand how power is apportioned among these structures, a discrete Coiflet wavelet is used to decompose the pressure data into orthogonal frequency bands. Results indicate that some structures persist a great deal longer in the TBL than would be expected. These structure contain significant power and may be a primary source of vibration energy in the airframe.

  19. 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.

    PubMed

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

    2016-05-14

    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

  20. Mesh2d

    SciTech Connect

    Greg Flach, Frank Smith

    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 assigns 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.

  1. 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

  2. Plane mixing layer vortical structure kinematics

    NASA Technical Reports Server (NTRS)

    Leboeuf, Richard L.

    1993-01-01

    The objective of the current project was to experimentally investigate the structure and dynamics of the streamwise vorticity in a plane mixing layer. The first part of this research program was intended to clarify whether the observed decrease in mean streamwise vorticity in the far-field of mixing layers is due primarily to the 'smearing' caused by vortex meander or to diffusion. Two-point velocity correlation measurements have been used to show that there is little spanwise meander of the large-scale streamwise vortical structure. The correlation measurements also indicate a large degree of transverse meander of the streamwise vorticity which is not surprising since the streamwise vorticity exists in the inclined braid region between the spanwise vortex core regions. The streamwise convection of the braid region thereby introduces an apparent transverse meander into measurements using stationary probes. These results corroborated with estimated secondary velocity profiles in which the streamwise vorticity produces a signature which was tracked in time.

  3. 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

  4. Structural distortions in few-layer graphene creases.

    PubMed

    Robertson, Alex W; Bachmatiuk, Alicja; Wu, Yimin A; Schäffel, Franziska; Büchner, Bernd; Rümmeli, Mark H; Warner, Jamie H

    2011-12-27

    Folds and creases are frequently found in graphene grown by chemical vapor deposition (CVD), due to the differing thermal expansion coefficients of graphene from the growth catalyst and the flexibility of the sheet during transfer from the catalyst. The structure of a few-layer graphene (FLG) crease is examined by aberration-corrected high-resolution transmission electron microscopy (AC-HRTEM). A study of 2D fast Fourier transforms (FFTs) taken about the region of the crease allowed for the crystal stacking structure of the system to be elucidated. It was found that strain-induced stacking faults were created in the AB Bernal-stacked FLG bulk around the region proximal to the crease termination; this is of interest as the stacking order of FLG is known to have an effect on its electronic properties and thus should be considered when transferring CVD-grown FLG to alternate substrates for electronic device fabrication. The FFTs, along with analysis of the real space images, were used to determine the configuration of the layers in the crease itself and were corroborated by multislice atomistic TEM simulations. The termination of the crease part way through the FLG sheet is also examined and is found to show strong out of plane distortions in the area about it. PMID:22122696

  5. 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

  6. 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

  7. Designing molecular structure to achieve ductile fracture behavior in a stiff and strong 2D polymer, "graphylene".

    PubMed

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

    2016-06-01

    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. PMID:26996950

  8. 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

  9. PbnI4n+2(2n+2)- ribbons (n = 3, 5) as dimensional reductions of 2D perovskite layers in cystamine cation based hybrids, also incorporating iodine molecules or reversible guest water molecules.

    PubMed

    Louvain, Nicolas; Bi, Wenhua; Mercier, Nicolas; Buzaré, Jean-Yves; Legein, Christophe; Corbel, Gwenaël

    2007-03-01

    Pb(n)I(4n+2)((2n+2)-) (n = 3, 5) ribbons, which can be regarded as dimensional reductions of 2D perovskite layers, are stabilized by diprotonated cystamine cations in (NH(3)(CH(2))(2)SS(CH(2))(2)NH(3))(4)Pb(3)I(14),I(2) (1) and (NH(3)(CH(2))(2)SS(CH(2))(2)NH(3))(6)Pb(5)I(22).4H(2)O (2). Both 1 and 2 have interesting structural characteristics; it is unprecedented that the ribbons are linked via I(2) molecules incorporated in the lattice of 1, while tetrameric water clusters are trapped in the structure of 2. 2 undergoes a (reversible) water desorption process at 310 K leading to (NH(3)(CH(2))(2)SS(CH(2))(2)NH(3))(6)Pb(5)I(22).2H(2)O (3). The electrical behavior of 2 and 3 has been investigated in the ranges 293-310 K and 310-358 K respectively. Above 310 K, the electronic contribution remains constant while the ionic transference number tends towards unity showing almost pure ionic transport at 360 K (6 x 10(-7) S cm(-1) at 330 K) originating probably from the migration of protons through the hydrogen bonds connecting the water molecules to the cystamine counter cations. PMID:17308677

  10. Discrimination of adulterated milk based on two-dimensional correlation spectroscopy (2D-COS) combined with kernel orthogonal projection to latent structure (K-OPLS).

    PubMed

    Yang, Renjie; Liu, Rong; Xu, Kexin; Yang, Yanrong

    2013-12-01

    A new method for discrimination analysis of adulterated milk and pure milk is proposed by combining two-dimensional correlation spectroscopy (2D-COS) with kernel orthogonal projection to latent structure (K-OPLS). Three adulteration types of milk with urea, melamine, and glucose were prepared, respectively. The synchronous 2D spectra of adulterated milk and pure milk samples were calculated. Based on the characteristics of 2D correlation spectra of adulterated milk and pure milk, a discriminant model of urea-tainted milk, melamine-tainted milk, glucose-tainted milk, and pure milk was built by K-OPLS. The classification accuracy rates of unknown samples were 85.7, 92.3, 100, and 87.5%, respectively. The results show that this method has great potential in the rapid discrimination analysis of adulterated milk and pure milk. PMID:24359648

  11. 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

  12. 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.

  13. 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

  14. 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.

  15. Effects of the size of aromatic chelate ligands and d 10 metal ions on the structures of dicarboxylate complexes: From dinuclear molecule to helical chains and 2D network

    NASA Astrophysics Data System (ADS)

    Han, Zhong-Xi; Wang, Ji-Jiang; Hu, Huai-Ming; Chen, Xiao-Li; Wu, Qing-Ran; Li, Dong-Sheng; Shi, Qi-Zhen

    2008-11-01

    Four new mixed-ligand complexes, namely [Zn 2(pam) 2(2,2'-bpy) 2] ( 1), [Cd(pam)(2,2'-bpy) 2] n ( 2), [Zn(pam)(phen)] n ( 3) and [Cd (pam)(phen)] n · 0.5 n CH 3CH 2OH · 0.5 nH 2O ( 4) (H 2pam = pamoic acid, 2,2'-bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline) have been synthesized under hydro(solvo)thermal conditions. Complex 1 possesses a discrete dinuclear metallamacrocyclic structure. Complex 2 is a 1D homochiral helical coordination polymer that is built from achiral components, whereas 3 displays a 1D helical chain structure. 4 is an unusual 2D double-layered structure generated by π ⋯ π interactions of two 2D networks. The structural differences of these complexes are mainly due to the differences of the size of the rigid aromatic chelate ligands and d 10 metal ions. It appears that the chelate ligands and metal ions of the larger size favor the formation of high-dimensional structures, whereas those of the smaller size favor the formation of low-dimensional structures in the present system. The photoluminescence and thermal stability of these complexes were investigated.

  16. Stacking up 2D materials

    NASA Astrophysics Data System (ADS)

    Mayor, Louise

    2016-05-01

    Graphene might be the most famous example, but there are other 2D materials and compounds too. Louise Mayor explains how these atomically thin sheets can be layered together to create flexible “van der Waals heterostructures”, which could lead to a range of novel applications.

  17. 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.

  18. Isolation and structural and pharmacological characterization of α-elapitoxin-Dpp2d, an amidated three finger toxin from black mamba venom.

    PubMed

    Wang, Ching-I Anderson; Reeks, Timothy; Vetter, Irina; Vergara, Irene; Kovtun, Oleksiy; Lewis, Richard J; Alewood, Paul F; Durek, Thomas

    2014-06-17

    We isolated a novel, atypical long-chain three-finger toxin (TFT), α-elapitoxin-Dpp2d (α-EPTX-Dpp2d), from black mamba (Dendroaspis polylepis polylepis) venom. Proteolytic digestion with trypsin and V8 protease, together with MS/MS de novo sequencing, indicated that the mature toxin has an amidated C-terminal arginine, a posttranslational modification rarely observed for snake TFTs. α-EPTX-Dpp2d was found to potently inhibit α7 neuronal nicotinic acetylcholine receptors (nAChR; IC₅₀, 58 ± 24 nM) and muscle-type nAChR (IC₅₀, 114 ± 37 nM) but did not affect α3β2 and α3β4 nAChR isoforms at 1 μM concentrations. Competitive radioligand binding assays demonstrated that α-EPTX-Dpp2d competes with epibatidine binding to the Lymnea stagnalis acetylcholine-binding protein (Ls-AChBP; IC₅₀, 4.9 ± 2.3 nM). The activity profile and binding data are reminiscent of classical long-chain TFTs with a free carboxyl termini, suggesting that amidation does not significantly affect toxin selectivity. The crystal structure of α-EPTX-Dpp2d was determined at 1.7 Å resolution and displayed a dimeric toxin assembly with each monomer positioned in an antiparallel orientation. The dimeric structure is stabilized by extensive intermolecular hydrogen bonds and electrostatic interactions, which raised the possibility that the toxin may exist as a noncovalent homodimer in solution. However, chemical cross-linking and size-exclusion chromatography coupled with multiangle laser light scattering (MALLS) data indicated that the toxin is predominantly monomeric under physiological conditions. Because of its high potency and selectivity, we expect this toxin to be a valuable pharmacological tool for studying the structure and function of nAChRs. PMID:24867092

  19. 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.

  20. Reduced dimensionality (3,2)D NMR experiments and their automated analysis: implications to high-throughput structural studies on proteins.

    PubMed

    Reddy, Jithender G; Kumar, Dinesh; Hosur, Ramakrishna V

    2015-02-01

    Protein NMR spectroscopy has expanded dramatically over the last decade into a powerful tool for the study of their structure, dynamics, and interactions. The primary requirement for all such investigations is sequence-specific resonance assignment. The demand now is to obtain this information as rapidly as possible and in all types of protein systems, stable/unstable, soluble/insoluble, small/big, structured/unstructured, and so on. In this context, we introduce here two reduced dimensionality experiments – (3,2)D-hNCOcanH and (3,2)D-hNcoCAnH – which enhance the previously described 2D NMR-based assignment methods quite significantly. Both the experiments can be recorded in just about 2-3 h each and hence would be of immense value for high-throughput structural proteomics and drug discovery research. The applicability of the method has been demonstrated using alpha-helical bovine apo calbindin-D9k P43M mutant (75 aa) protein. Automated assignment of this data using AUTOBA has been presented, which enhances the utility of these experiments. The backbone resonance assignments so derived are utilized to estimate secondary structures and the backbone fold using Web-based algorithms. Taken together, we believe that the method and the protocol proposed here can be used for routine high-throughput structural studies of proteins. PMID:25178811

  1. Structure-property Relationships of Layered Oxypnictides

    NASA Astrophysics Data System (ADS)

    Muir, Sean W.

    Investigating the structure-property relationships of solid state materials can help improve many of the materials we use each day in life. It can also lead to the discovery of materials with interesting and unforeseen properties. In this work the structure property relationships of newly discovered layered oxypnictide phases are presented and discussed. There has generally been worldwide interest in layered oxypnictide materials following the discovery of superconductivity up to 55 K for iron arsenides such as LnFeAsO 1-xFx (where Ln = Lanthanoid). This work presents efforts to understand the structure and physical property changes which occur to LnFeAsO materials when Fe is replaced with Rh or Ir and when As is replaced with Sb. As part of this work the solid solution between LaFeAsO and LaRhAsO was examined and superconductivity is observed for low Rh content with a maximum critical temperature of 16 K. Ln RhAsO and LnIrAsO compositions are found to be metallic; however Ce based compositions display a resistivity temperature dependence which is typical of Kondo lattice materials. At low temperatures a sudden drop in resistivity occurs for both CeRhAsO and CeIrAsO compositions and this drop coincides with an antiferromagnetic transition. The Kondo scattering temperatures and magnetic transition temperatures observed for these materials can be rationalized by considering the expected difference in N(EF) J parameters between them, where N(EF) is the density of states at the Fermi level and J represents the exchange interaction between the Ce 4f1 electrons and the conduction electrons. In addition to studying these 4d and 5d substituted systems the LaFeSbO compositional system was investigated. While LaFeSbO has not been successfully synthesized the transition metal free layered oxypnictide composition La2SbO 2 was discovered and its structural and physical properties have been examined along with the properties of La2BiO2. Density functional theory was used to

  2. 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.

  3. 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.}

  4. S4 : A free electromagnetic solver for layered periodic structures

    NASA Astrophysics Data System (ADS)

    Liu, Victor; Fan, Shanhui

    2012-10-01

    We describe S4, a free implementation of the Fourier modal method (FMM), which has also been commonly referred to as rigorous coupled wave analysis (RCWA), for simulating electromagnetic propagation through 3D structures with 2D periodicity. We detail design aspects that allow S4 to be a flexible platform for these types of simulations. In particular, we highlight the ability to select different FMM formulations, user scripting, and extensibility of program capabilities for eigenmode computations. Program summary Program title: S4 Catalogue identifier: AEMO_v1_0. Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEMO_v1_0..html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 2 No. of lines in distributed program, including test data, etc.: 56910 No. of bytes in distributed program, including test data, etc.: 433883 Distribution format: Programming language: C, C++. Computer: Any computer with a Unix-like environment and a C++ compiler. Developed on 2.3 GHz AMD Phenom 9600. Operating system: Any Unix-like environment; developed under MinGW32 on Windows 7. Has the code been vectorized or parallelized?: Yes. Parallelized using MPI. RAM: Problem dependent (linearly proportional to number of layers and quadratic in number of Fourier components). A single layer calculation with approximately 100 Fourier components uses approximately 10 MB. Classification: 10. Electrostatics and Electromagnetics. External routines: Lua [1] and optionally exploits additional free software packages: FFTW [2], CHOLMOD [3], MPI message-passing interface [4], LAPACK and BLAS linear-algebra software [5], and Kiss FFT [6]. Nature of problem: Time-harmonic electromagnetism in layered bi-periodic structures. Solution method: The Fourier modal method (rigorous coupled wave analysis) and the scattering matrix method. Running time: Problem dependent and highly dependent on quality of the BLAS

  5. Structural requirements of pyrido[2,3-d]pyrimidin-7-one as CDK4/D inhibitors: 2D autocorrelation, CoMFA and CoMSIA analyses.

    PubMed

    Caballero, Julio; Fernández, Michael; González-Nilo, Fernando D

    2008-06-01

    2D autocorrelation, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were undertaken for a series of pyrido[2,3-d]pyrimidin-7-ones to correlate cyclin-dependent kinase (CDK) cyclin D/CDK4 inhibition with 2D and 3D structural properties of 60 known compounds. QSAR models with considerable internal as well as external predictive ability were obtained. The relevant 2D autocorrelation descriptors for modeling CDK4/D inhibitory activity were selected by linear and nonlinear genetic algorithms (GAs) using multiple linear regression (MLR) and Bayesian-regularized genetic neural network (BRGNN) approaches, respectively. Both models showed good predictive statistics; but BRGNN model enables better external predictions. A weight-based input ranking scheme and Kohonen self-organized maps (SOMs) were carried out to interpret the final net weights. The 2D autocorrelation space brings different descriptors for CDK4/D inhibition, and suggests the atomic properties relevant for the inhibitors to interact with CDK4/D active site. CoMFA and CoMSIA analyses were developed with a focus on interpretative ability using coefficient contour maps. CoMSIA produced significantly better results. The results indicate a strong correlation between the inhibitory activity of the modeled compounds and the electrostatic and hydrophobic fields around them. PMID:18468903

  6. Efficient Decoding of 2D Structured Illumination with Linear Phase Stepping in X-Ray Phase Contrast and Dark-Field Imaging

    PubMed Central

    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. PMID:24489853

  7. 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. PMID:24489853

  8. Unraveling the dynamics and structure of functionalized self-assembled monolayers on gold using 2D IR spectroscopy and MD simulations.

    PubMed

    Yan, Chang; Yuan, Rongfeng; Pfalzgraff, William C; Nishida, Jun; Wang, Lu; Markland, Thomas E; Fayer, Michael D

    2016-05-01

    Functionalized self-assembled monolayers (SAMs) are the focus of ongoing investigations because they can be chemically tuned to control their structure and dynamics for a wide variety of applications, including electrochemistry, catalysis, and as models of biological interfaces. Here we combine reflection 2D infrared vibrational echo spectroscopy (R-2D IR) and molecular dynamics simulations to determine the relationship between the structures of functionalized alkanethiol SAMs on gold surfaces and their underlying molecular motions on timescales of tens to hundreds of picoseconds. We find that at higher head group density, the monolayers have more disorder in the alkyl chain packing and faster dynamics. The dynamics of alkanethiol SAMs on gold are much slower than the dynamics of alkylsiloxane SAMs on silica. Using the simulations, we assess how the different molecular motions of the alkyl chain monolayers give rise to the dynamics observed in the experiments. PMID:27044113

  9. Phosphorene: A New High-Mobility 2D Semiconductor

    NASA Astrophysics Data System (ADS)

    Liu, Han; Neal, Adam; Zhu, Zhen; Tomanek, David; Ye, Peide

    2014-03-01

    The rise of 2D crystals has opened various possibilities for future electrical and optical applications. MoS2 n-type transistors are showing great potential in ultra-scaled and low-power electronics. Here, we introduce phosphorene, a name we coined for 2D few-layer black phosphorus, a new 2D material with layered structure. We perform ab initio band structure calculations and show that the fundamental band gap depends sensitively on the number of layers. We observe transport behavior, which shows a mobility variation in the 2D plane. High on-current of 194 mA/mm, high hole mobility up to 286 cm2/V .s and on/off ratio up to 104 was achieved with phosphorene transistors at room temperature. Schottky barrier height at the metal/phosphorene interface was also measured as a function of temperature. We demonstrate a CMOS inverter with combination to MoS2 NMOS transistors, which shows great potential for semiconducting 2D crystals in future electronic, optoelectronic and flexible electronic devices.

  10. Experimental Investigation of the Near Wall Flow Structure of a Low Reynolds Number 3-D Turbulent Boundary Layer

    NASA Technical Reports Server (NTRS)

    Fleming, J. L.; Simpson, R. L.

    1997-01-01

    Laser Doppler velocimetry (LDV) measurements and hydrogen bubble flow visualization techniques were used to examine the near-wall flow structure of 2D and 3D turbulent boundary layers (TBLs) over a range of low Reynolds numbers. The goals of this research were (1) an increased understanding of the flow physics in the near wall region of turbulent boundary layers,(2) to observe and quantify differences between 2D and 3D TBL flow structures, and (3) to document Reynolds number effects for 3D TBLs. The LDV data have provided results detailing the turbulence structure of the 2D and 3D TBLs. These results include mean Reynolds stress distributions, flow skewing results, and U and V spectra. Effects of Reynolds number for the 3D flow were also examined. Comparison to results with the same 3D flow geometry but at a significantly higher Reynolds number provided unique insight into the structure of 3D TBLs. While the 3D mean and fluctuating velocities were found to be highly dependent on Reynolds number, a previously defined shear stress parameter was discovered to be invariant with Reynolds number. The hydrogen bubble technique was used as a flow visualization tool to examine the near-wall flow structure of 2D and 3D TBLs. Both the quantitative and qualitative results displayed larger turbulent fluctuations with more highly concentrated vorticity regions for the 2D flow.

  11. 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.

  12. 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

  13. Layers: A molecular surface peeling algorithm and its applications to analyze protein structures

    PubMed Central

    Karampudi, Naga Bhushana Rao; Bahadur, Ranjit Prasad

    2015-01-01

    We present an algorithm ‘Layers’ to peel the atoms of proteins as layers. Using Layers we show an efficient way to transform protein structures into 2D pattern, named residue transition pattern (RTP), which is independent of molecular orientations. RTP explains the folding patterns of proteins and hence identification of similarity between proteins is simple and reliable using RTP than with the standard sequence or structure based methods. Moreover, Layers generates a fine-tunable coarse model for the molecular surface by using non-random sampling. The coarse model can be used for shape comparison, protein recognition and ligand design. Additionally, Layers can be used to develop biased initial configuration of molecules for protein folding simulations. We have developed a random forest classifier to predict the RTP of a given polypeptide sequence. Layers is a standalone application; however, it can be merged with other applications to reduce the computational load when working with large datasets of protein structures. Layers is available freely at http://www.csb.iitkgp.ernet.in/applications/mol_layers/main. PMID:26553411

  14. Layers: A molecular surface peeling algorithm and its applications to analyze protein structures

    NASA Astrophysics Data System (ADS)

    Karampudi, Naga Bhushana Rao; Bahadur, Ranjit Prasad

    2015-11-01

    We present an algorithm ‘Layers’ to peel the atoms of proteins as layers. Using Layers we show an efficient way to transform protein structures into 2D pattern, named residue transition pattern (RTP), which is independent of molecular orientations. RTP explains the folding patterns of proteins and hence identification of similarity between proteins is simple and reliable using RTP than with the standard sequence or structure based methods. Moreover, Layers generates a fine-tunable coarse model for the molecular surface by using non-random sampling. The coarse model can be used for shape comparison, protein recognition and ligand design. Additionally, Layers can be used to develop biased initial configuration of molecules for protein folding simulations. We have developed a random forest classifier to predict the RTP of a given polypeptide sequence. Layers is a standalone application; however, it can be merged with other applications to reduce the computational load when working with large datasets of protein structures. Layers is available freely at http://www.csb.iitkgp.ernet.in/applications/mol_layers/main.

  15. Orbital-dependent Electron-Hole Interaction in Graphene and Associated Multi-Layer Structures

    PubMed Central

    Deng, Tianqi; Su, Haibin

    2015-01-01

    We develop an orbital-dependent potential to describe electron-hole interaction in materials with structural 2D character, i.e. quasi-2D materials. The modulated orbital-dependent potentials are also constructed with non-local screening, multi-layer screening, and finite gap due to the coupling with substrates. We apply the excitonic Hamiltonian in coordinate-space with developed effective electron-hole interacting potentials to compute excitons’ binding strength at M (π band) and Γ (σ band) points in graphene and its associated multi-layer forms. The orbital-dependent potential provides a range-separated property for regulating both long- and short-range interactions. This accounts for the existence of the resonant π exciton in single- and bi-layer graphenes. The remarkable strong electron-hole interaction in σ orbitals plays a decisive role in the existence of σ exciton in graphene stack at room temperature. The interplay between gap-opening and screening from substrates shed a light on the weak dependence of σ exciton binding energy on the thickness of graphene stacks. Moreover, the analysis of non-hydrogenic exciton spectrum in quasi-2D systems clearly demonstrates the remarkable comparable contribution of orbital dependent potential with respect to non-local screening process. The understanding of orbital-dependent potential developed in this work is potentially applicable for a wide range of materials with low dimension. PMID:26610715

  16. Orbital-dependent Electron-Hole Interaction in Graphene and Associated Multi-Layer Structures.

    PubMed

    Deng, Tianqi; Su, Haibin

    2015-01-01

    We develop an orbital-dependent potential to describe electron-hole interaction in materials with structural 2D character, i.e. quasi-2D materials. The modulated orbital-dependent potentials are also constructed with non-local screening, multi-layer screening, and finite gap due to the coupling with substrates. We apply the excitonic Hamiltonian in coordinate-space with developed effective electron-hole interacting potentials to compute excitons' binding strength at M (π band) and Γ (σ band) points in graphene and its associated multi-layer forms. The orbital-dependent potential provides a range-separated property for regulating both long- and short-range interactions. This accounts for the existence of the resonant π exciton in single- and bi-layer graphenes. The remarkable strong electron-hole interaction in σ orbitals plays a decisive role in the existence of σ exciton in graphene stack at room temperature. The interplay between gap-opening and screening from substrates shed a light on the weak dependence of σ exciton binding energy on the thickness of graphene stacks. Moreover, the analysis of non-hydrogenic exciton spectrum in quasi-2D systems clearly demonstrates the remarkable comparable contribution of orbital dependent potential with respect to non-local screening process. The understanding of orbital-dependent potential developed in this work is potentially applicable for a wide range of materials with low dimension. PMID:26610715

  17. 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

  18. Thermal Solitons in 1d and 2d Anharmonic Lattices - Solectrons and the Organization of Non-Linear Fluctuations in Long-Living Dynamical Structures

    NASA Astrophysics Data System (ADS)

    Velarde, M. G.; Ebeling, W.; Chetverikov, A. P.

    2013-01-01

    We study the thermal excitation of intrinsic localized modes in the form of solitons in 1d and 2d anharmonic lattices at moderately high temperatures. Such finite-amplitude fluctuations form long-living dynamical structures with life-time in the pico-second range thus surviving a relatively long time in comparison to other thermal fluctuations. Further we discuss the influence of such long-living fluctuations on the dynamics of added excess free electrons. The atomic lattice units are treated as quasi-classical objects interacting by Morse forces and stochastically moving according to Langevin equations. In 2d the atoms are initially organized in a triangular lattice. The electron distributions are in a first estimate represented by equilibrium adiabatic distributions in the actual polarization fields. Computer simulations show that in 2d systems such excitations are moving with supersonic velocities along lattice rows oriented with the cristallographic axes. By following the electron distributions we have also been able to study the excitations of solectron type (electron-soliton dynamic bound states) and estimate their life times.

  19. Strained-layer superlattice focal plane array having a planar structure

    DOEpatents

    Kim, Jin K.; Carroll, Malcolm S.; Gin, Aaron; Marsh, Phillip F.; Young, Erik W.; Cich, Michael J.

    2010-07-13

    An infrared focal plane array (FPA) is disclosed which utilizes a strained-layer superlattice (SLS) formed of alternating layers of InAs and In.sub.xGa.sub.1-xSb with 0.ltoreq.x.ltoreq.0.5 epitaxially grown on a GaSb substrate. The FPA avoids the use of a mesa structure to isolate each photodetector element and instead uses impurity-doped regions formed in or about each photodetector for electrical isolation. This results in a substantially-planar structure in which the SLS is unbroken across the entire width of a 2-D array of the photodetector elements which are capped with an epitaxially-grown passivation layer to reduce or eliminate surface recombination. The FPA has applications for use in the wavelength range of 3-25 .mu.m.

  20. Hydrogen in magnesium palladium thin layer structures

    NASA Astrophysics Data System (ADS)

    Kruijtzer, G. L.

    2008-02-01

    In this thesis, the study of hydrogen storage, absorption and desorption in magnesium layers is described. The magnesium layers have a thickness of 50-500 nm and are covered by a palladium layer which acts as a hydrogen dissociation/association catalyst. The study was preformed under ultra high vacuum conditions to avoid oxygen contamination. The main analysis techniques were RBS, ERD and TDS.

  1. 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

  2. 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.

  3. Controls on the Flow Regime and Thermal Structure of the Subduction Zone Mantle Wedge: A Systematic 2-D and 3-D Investigation

    NASA Astrophysics Data System (ADS)

    Le Voci, Giuseppe; Davies, Rhodri; Goes, Saskia; Kramer, Stephan; Wilson, Cian

    2014-05-01

    Arc volcanism at subduction zones is likely regulated by the mantle wedge's flow regime and thermal structure and, hence, numerous studies have attempted to quantify the principal controls on mantle wedge conditions. Here, we build on these previous studies by undertaking the first systematic 2-D and 3-D numerical investigation, across a wide parameter-space, into how hydration and thermal buoyancy influence the wedge's flow regime and associated thermal structure, above a kinematically driven subducting plate. We find that small-scale convection (SSC), resulting from Rayleigh-Taylor instabilities, or drips, off the base of the overriding lithosphere, is a typical occurrence, if: (i) viscosities are < 5×1018 Pa s; and (ii) hydrous weakening of wedge rheology extends at least 100-150 km from the trench. In 2-D models, instabilities generally take the form of 'drips'. Although along-strike averages of wedge velocities and temperature in 3-D structure are consistent with those in 2-D, fluctuations are larger in 3-D. Furthermore, in 3-D, two separate, but interacting, longitudinal Richter roll systems form (with their axes aligned perpendicular to the trench), the first below the arc region and the second below the back-arc region. These instabilities result in transient and spatial temperature fluctuations of 100-150K, which are sufficient to influence melting, the stability of hydrous minerals and the dehydration of crustal material. Furthermore, they are efficient at eroding the overriding lithosphere, particularly in 3-D and, thus, provide a means to explain observations of high heat flow and thin back-arc lithosphere at many subduction zones, if back-arc mantle is hydrated.

  4. Detrimental influence of catalyst seeding on the device properties of CVD-grown 2D layered materials: A case study on MoSe{sub 2}

    SciTech Connect

    Utama, M. Iqbal Bakti; Lu, Xin; Yuan, Yanwen; Xiong, Qihua

    2014-12-22

    Seed catalyst such as perylene-3,4,9,10-tetracarboxylic acid tetrapotassium (PTAS) salt has been used for promoting the growth of atomically thin layered materials in chemical vapor deposition (CVD) synthesis. However, the ramifications from the usage of such catalyst are not known comprehensively. Here, we report the influence of PTAS seeding on the transistor device performance from few-layered CVD-grown molybdenum diselenide (MoSe{sub 2}) flakes. While better repeatability and higher yield can be obtained with the use of PTAS seeds in synthesis, we observed that PTAS-seeded flakes contain particle impurities. Moreover, devices from PTAS-seeded MoSe{sub 2} flakes consistently displayed poorer field-effect mobility, current on-off ratio, and subthreshold swing as compared to unseeded flakes.

  5. Individual bottle brush molecules in dense 2D layers restoring high degree of extension after collapse-decollapse cycle: directly measured scaling exponent.

    PubMed

    Gallyamov, M O; Tartsch, B; Potemkin, I I; Börner, H G; Matyjaszewski, K; Khokhlov, A R; Möller, M

    2009-05-01

    We prepared dense films of adsorbed brush-like macromolecules on mica substrate by transfer of compressed Langmuir monolayers from water subphase. The main macromolecular contours in the dense films were clearly resolved by SFM. The films were subjected to successive treatments by ethanol and water vapours. In accordance with previous results for isolated macromolecules, the films underwent collapse and subsequent decollapse morphological transformations in the changing vapour environment. Statistical analysis of the macromolecular dimensions in the films allowed us to measure the values of the scaling exponent nu determining the correlation between mean lateral and linear dimensions of the macromolecules. The analysis showed that the macromolecular conformations in the film as transferred were similar to the previously described conformations of the same macromolecules deposited directly on mica as isolated chains at much lower surface densities. The determined nu was close to the 0.75 value corresponding to the 2D SAW statistics. We assumed that the molecules retained the high degree of extension during the compression step due to suppressed reorganisation of the side chains. Differently from previous observations for isolated macromolecules, the restored conformations in the dense films after collapse-decollapse cycle were more extended with the nu of about 0.73 value. A theoretical explanation of the high degree of re-extension is proposed. PMID:19418079

  6. Individual bottle brush molecules in dense 2D layers restoring high degree of extension after collapse-decollapse cycle: Directly measured scaling exponent

    NASA Astrophysics Data System (ADS)

    Gallyamov, M. O.; Tartsch, B.; Potemkin, I. I.; Börner, H. G.; Matyjaszewski, K.; Khokhlov, A. R.; Möller, M.

    2009-05-01

    We prepared dense films of adsorbed brush-like macromolecules on mica substrate by transfer of compressed Langmuir monolayers from water subphase. The main macromolecular contours in the dense films were clearly resolved by SFM. The films were subjected to successive treatments by ethanol and water vapours. In accordance with previous results for isolated macromolecules, the films underwent collapse and subsequent decollapse morphological transformations in the changing vapour environment. Statistical analysis of the macromolecular dimensions in the films allowed us to measure the values of the scaling exponent ν determining the correlation between mean lateral and linear dimensions of the macromolecules. The analysis showed that the macromolecular conformations in the film as transferred were similar to the previously described conformations of the same macromolecules deposited directly on mica as isolated chains at much lower surface densities. The determined ν was close to the 0.75 value corresponding to the 2D SAW statistics. We assumed that the molecules retained the high degree of extension during the compression step due to suppressed reorganisation of the side chains. Differently from previous observations for isolated macromolecules, the restored conformations in the dense films after collapse-decollapse cycle were more extended with the ν of about 0.73 value. A theoretical explanation of the high degree of re-extension is proposed.

  7. Investigation of mechanical strength of 2D nanoscale structures using a molecular dynamics based computational intelligence approach

    NASA Astrophysics Data System (ADS)

    Garg, A.; Vijayaraghavan, V.; Wong, C. H.; Tai, K.; Singru, Pravin M.; Mahapatra, S. S.; Sangwan, K. S.

    2015-09-01

    A molecular dynamics (MD) based computational intelligence (CI) approach is proposed to investigate the Young modulus of two graphene sheets: Armchair and Zigzag. In this approach, the effect of aspect ratio, the temperature, the number of atomic planes and the vacancy defects on the Young modulus of two graphene sheets are first analyzed using the MD simulation. The data obtained using the MD simulation is then fed into the paradigm of a CI cluster comprising of genetic programming, which was specifically designed to formulate the explicit relationship of Young modulus of two graphene structures. We find that the MD-based-CI model is able to model the Young modulus of two graphene structures very well, which compiles in good agreement with that of experimental results obtained from the literature. Additionally, we also conducted sensitivity and parametric analysis and found that the number of defects has the most dominating influence on the Young modulus of two graphene structures.

  8. 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. PMID:22422473

  9. 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.

  10. Theoretical study of the thermodynamic stability and electronic structure of thin films of 3 C, 2 H, and 2 D silicon carbides

    NASA Astrophysics Data System (ADS)

    Kuzubov, A. A.; Eliseeva, N. S.; Krasnov, P. O.; Tomilin, F. N.; Fedorov, A. S.; Tolstaya, A. V.

    2014-08-01

    Silicon carbide is among the most common materials used in semiconductor engineering. Silicon carbide thin films are attractive from the standpoint of designing devices based on heterojunctions. This is due to a characteristic feature of this compound, such as polytypism, leading to the difference in the physical properties and also hampering the preparation of high-quality material samples. In this work, the thermodynamic stability and electronic structure of thin films based on the polytypes 3 C, 2 H, and 2 D with a thickness of a few nanometers have been studied.

  11. Sparsity-based Ankylography for Recovering 3D molecular structures from single-shot 2D scattered light intensity

    PubMed Central

    Mutzafi, Maor; Shechtman, Yoav; Eldar, Yonina C.; Cohen, Oren; Segev, Mordechai

    2015-01-01

    Deciphering the three-dimensional (3D) structure of complex molecules is of major importance, typically accomplished with X-ray crystallography. Unfortunately, many important molecules cannot be crystallized, hence their 3D structure is unknown. Ankylography presents an alternative, relying on scattering an ultrashort X-ray pulse off a single molecule before it disintegrates, measuring the far-field intensity on a two-dimensional surface, followed by computation. However, significant information is absent due to lower dimensionality of the measurements and the inability to measure the phase. Recent Ankylography experiments attracted much interest, but it was counter-argued that Ankylography is valid only for objects containing a small number of volume pixels. Here, we propose a sparsity-based approach to reconstruct the 3D structure of molecules. Sparsity is natural for Ankylography, because molecules can be represented compactly in stoichiometric basis. Utilizing sparsity, we surpass current limits on recoverable information by orders of magnitude, paving the way for deciphering the 3D structure of macromolecules. PMID:26289358

  12. 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. PMID:26033848

  13. Deducing the subsurface geological conditions and structural framework of the NE Gulf of Suez area, using 2-D and 3-D seismic data

    NASA Astrophysics Data System (ADS)

    Zahra, Hesham Shaker; Nakhla, Adel Mokhles

    2015-06-01

    An interpretation of the seismic data of Ras Budran and Abu Zenima oil fields, northern central Gulf of Suez, is carried out to evaluate its subsurface tectonic setting. The structural configuration, as well as the tectonic features of the concerned area is criticized through the study of 2D and 3D seismic data interpretation with the available geological data, in which the geo-seismic depth maps for the main interesting levels (Kareem, Nukhul, Matulla, Raha and Nubia Formations) are depicted. Such maps reflect that, the Miocene structure of Ras Budran area is a nearly NE-SW trending anticlinal feature, which broken into several panels by a set of NWSE and NE-SW trending faults. The Pre-Miocene structure of the studied area is very complex, where Ras Budran area consists of step faults down stepping to the south and southwest, which have been subjected to cross faults of NE-SW trend with lateral and vertical displacements.

  14. 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.

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

    DOE PAGESBeta

    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

  16. 2D 31P solid state NMR spectroscopy, electronic structure and thermochemistry of PbP7

    NASA Astrophysics Data System (ADS)

    Benndorf, Christopher; Hohmann, Andrea; Schmidt, Peer; Eckert, Hellmut; Johrendt, Dirk; Schäfer, Konrad; Pöttgen, Rainer

    2016-03-01

    Phase pure polycrystalline PbP7 was prepared from the elements via a lead flux. Crystalline pieces with edge-lengths up to 1 mm were obtained. The assignment of the previously published 31P solid state NMR spectrum to the seven distinct crystallographic sites was accomplished by radio-frequency driven dipolar recoupling (RFDR) experiments. As commonly found in other solid polyphosphides there is no obvious correlation between the 31P chemical shift and structural parameters. PbP7 decomposes incongruently under release of phosphorus forming liquid lead as remainder. The thermal decomposition starts at T>550 K with a vapor pressure almost similar to that of red phosphorus. Electronic structure calculations reveal PbP7 as a semiconductor according to the Zintl description and clearly shows the stereo-active Pb-6s2 lone pairs in the electron localization function ELF.

  17. Ray tracing of multiple transmitted/reflected/converted waves in 2-D/3-D layered anisotropic TTI media and application to crosswell traveltime tomography

    NASA Astrophysics Data System (ADS)

    Bai, Chao-Ying; Huang, Guo-Jiao; Li, Xiao-Ling; Zhou, Bing; Greenhalgh, Stewart

    2013-11-01

    To overcome the deficiency of some current grid-/cell-based ray tracing algorithms, which are only able to handle first arrivals or primary reflections (or conversions) in anisotropic media, we have extended the functionality of the multistage irregular shortest-path method to 2-D/3-D tilted transversely isotropic (TTI) media. The new approach is able to track multiple transmitted/reflected/converted arrivals composed of any kind of combinations of transmissions, reflections and mode conversions. The basic principle is that the seven parameters (five elastic parameters plus two polar angles defining the tilt of the symmetry axis) of the TTI media are sampled at primary nodes, and the group velocity values at secondary nodes are obtained by tri-linear interpolation of the primary nodes across each cell, from which the group velocities of the three wave modes (qP, qSV and qSH) are calculated. Finally, we conduct grid-/cell-based wave front expansion to trace multiple transmitted/reflected/converted arrivals from one region to the next. The results of calculations in uniform anisotropic media indicate that the numerical results agree with the analytical solutions except in directions of SV-wave triplications, at which only the lowest velocity value is selected at the singularity points by the multistage irregular shortest-path anisotropic ray tracing method. This verifies the accuracy of the methodology. Several simulation results show that the new method is able to efficiently and accurately approximate situations involving continuous velocity variations and undulating discontinuities, and that it is suitable for any combination of multiple transmitted/reflected/converted arrival tracking in TTI media of arbitrary strength and tilt. Crosshole synthetic traveltime tomographic tests have been performed, which highlight the importance of using such code when the medium is distinctly anisotropic.

  18. Deterministic sub-micron 2D grating structures on steel by UV-fs-laser interference patterning

    NASA Astrophysics Data System (ADS)

    Bekesi, J.; Simon, P.; Ihlemann, J.

    2014-01-01

    Large area linear and crossed grating structures on steel surfaces are obtained by UV-femtosecond-laser ablation at 248 nm. High resolution on large areas is secured using a beam delivery system based on a two-grating interferometer. Thus, deterministic gratings with periods down to 330 nm and modulation depths of more than 100 nm are fabricated on tool steel and stainless steel. Areas of up to mm can be processed without stitching errors.

  19. 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.

  20. Application of the order-of-magnitude analysis to a fourth-order RANS closure for simulating a 2D boundary layer

    NASA Astrophysics Data System (ADS)

    Poroseva, Svetlana V.

    2013-11-01

    Simulations of turbulent boundary-layer flows are usually conducted using a set of the simplified Reynolds-Averaged Navier-Stokes (RANS) equations obtained by order-of-magnitude analysis (OMA) of the original RANS equations. The resultant equations for the mean-velocity components are closed using the Boussinesq approximation for the Reynolds stresses. In this study OMA is applied to the fourth-order RANS (FORANS) set of equations. The FORANS equations are chosen as they can be closed on the level of the 5th-order correlations without using unknown model coefficients, i.e. no turbulent diffusion modeling is required. New models for the 2nd-, 3rd- and 4th-order velocity-pressure gradient correlations are derived for the current FORANS equations. This set of FORANS equations and models are analyzed for the case of two-dimensional mean flow. The equations include familiar transport terms for the mean-velocity components along with algebraic expressions for velocity correlations of different orders specific to the FORANS approach. Flat plate DNS data (Spalart, 1988) are used to verify these expressions and the areas of the OMA applicability within the boundary layer. The material is based upon work supported by NASA under award NNX12AJ61A.

  1. Composite S-layer lipid structures.

    PubMed

    Schuster, Bernhard; Sleytr, Uwe B

    2009-10-01

    Designing and utilization of biomimetic membrane systems generated by bottom-up processes is a rapidly growing scientific and engineering field. Elucidation of the supramolecular construction principle of archaeal cell envelopes composed of S-layer stabilized lipid membranes led to new strategies for generating highly stable functional lipid membranes at meso- and macroscopic scale. In this review, we provide a state of the art survey how S-layer proteins, lipids, and polysaccharides may be used as basic building blocks for the assembly of S-layer supported lipid membranes. These biomimetic membrane systems are distinguished by a nanopatterned fluidity, enhanced stability and longevity and thus, provide a dedicated reconstitution matrix for membrane-active peptides and transmembrane proteins. Exciting areas for application of composite S-layer membrane systems concern sensor systems involving specific membrane functions. PMID:19303933

  2. Composite S-layer lipid structures

    PubMed Central

    Schuster, Bernhard; Sleytr, Uwe B.

    2010-01-01

    Designing and utilization of biomimetic membrane systems generated by bottom-up processes is a rapidly growing scientific and engineering field. Elucidation of the supramolecular construction principle of archaeal cell envelopes composed of S-layer stabilized lipid membranes led to new strategies for generating highly stable functional lipid membranes at meso- and macroscopic scale. In this review, we provide a state of the art survey how S-layer proteins, lipids, and polysaccharides may be used as basic building blocks for the assembly of S-layer supported lipid membranes. These biomimetic membrane systems are distinguished by a nanopatterned fluidity, enhanced stability and longevity and thus, provide a dedicated reconstitution matrix for membrane-active peptides and transmembrane proteins. Exciting areas for application of composite S-layer membrane systems concern sensor systems involving specific membrane functions. PMID:19303933

  3. 2-D differential quadrature solution for vibration analysis of functionally graded conical, cylindrical shell and annular plate structures

    NASA Astrophysics Data System (ADS)

    Tornabene, Francesco; Viola, Erasmo; Inman, Daniel J.

    2009-12-01

    This paper focuses on the dynamic behavior of functionally graded conical, cylindrical shells and annular plates. The last two structures are obtained as special cases of the conical shell formulation. The first-order shear deformation theory (FSDT) is used to analyze the above moderately thick structural elements. The treatment is developed within the theory of linear elasticity, when materials are assumed to be isotropic and inhomogeneous through the thickness direction. The two-constituent functionally graded shell consists of ceramic and metal that are graded through the thickness, from one surface of the shell to the other. Two different power-law distributions are considered for the ceramic volume fraction. The homogeneous isotropic material is inferred as a special case of functionally graded materials (FGM). The governing equations of motion, expressed as functions of five kinematic parameters, are discretized by means of the generalized differential quadrature (GDQ) method. The discretization of the system leads to a standard linear eigenvalue problem, where two independent variables are involved without using the Fourier modal expansion methodology. For the homogeneous isotropic special case, numerical solutions are compared with the ones obtained using commercial programs such as Abaqus, Ansys, Nastran, Straus, Pro/Mechanica. Very good agreement is observed. Furthermore, the convergence rate of natural frequencies is shown to be very fast and the stability of the numerical methodology is very good. Different typologies of non-uniform grid point distributions are considered. Finally, for the functionally graded material case numerical results illustrate the influence of the power-law exponent and of the power-law distribution choice on the mechanical behavior of shell structures.

  4. 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.

  5. Sensitivity analysis of the non-linear dynamic viscoplastic response of 2-d structures with respect to material parameters

    NASA Technical Reports Server (NTRS)

    Kulkarni, Makarand; Noor, Ahmed K.

    1995-01-01

    A computational procedure is presented for evaluating the sensitivity coefficients of the viscoplastic response of structures subjected to dynamic loading. A state of plane stress is assumed to exist in the structure, a velocity strain-Cauchy stress formulation is used, and the geometric non-linearities arising from large strains are incorporated. The Jaumann rate is used as a frame indifferent stress rate. The material model is chosen to be isothermal viscoplasticity, and an associated flow rule is used with a von Mises effective stress. The equations of motion emanating from a finite element semi-discretization are integrated using an explicit central difference scheme with an implicit stress update. The sensitivity coefficients are evaluated using a direct differentiation approach. Since the domain of integration is the current configuration, the sensitivity coefficients of the spatial derivatives of the shape functions must be included. Numerical results are presented for a thin plate with a central cutout subjected to an in-plane compressive loading. The sensitivity coefficients are generated by evaluating the derivatives of the response quantities with respect to Young's modulus, and two of the material parameters characterizing the viscoplastic response. Time histories of the response and sensitivity coefficients, and spatial distributions at selected times are presented.

  6. Crystal structures and fluorescence properties of two 2D MnII/CdII trimellitic complexes containing terpyridine

    NASA Astrophysics Data System (ADS)

    Ren, Yixia; Chai, Hongmei; Hou, Xiangyang; Wang, Jijiang; Fu, Feng

    2015-12-01

    Hydrothermal reactions of manganese (II)/cadmium(II) salts with 1,2,4-trimellitic acid (H3tma) and 2,2‧:6‧,2-terpyridine (tpy) result in two novel complexes formulated with [M(Htma)(tpy)]·H2O (M = Mn(1) and Cd(2)). X-ray diffraction structural analyses of two complexes reveal they are isomorphic except for the different center metal ions and crystallize in the monoclinic crystal system of P(2)/n space group. The metal ion lies in a six-coordinated distorted octahedral environment coordinated with three Htma2- anions and one tpy ligand. There is an infinite two-dimensional rhombic network based on the metallic dimmers and Htma2- anions with the tpy ligands in void. Furthermore, the tpy ligands from the adjacent network weakly interact each other by π⋯π packing interactions into 3D supramolecular structure. The fluorescence properties could be assigned to the π - π* transition of organic ligands.

  7. 2D SWIR image sensor with extended wavelength cutoff of 2.5 μm on InP/InGaAs epitaxial wafers with graded buffer layers

    NASA Astrophysics Data System (ADS)

    Mushini, Prabhu; Huang, Wei; Morales, Manuel; Brubaker, Robert; Nguyen, Thuc-Uyen; Dobies, Matt; Zhang, Wei; Gustus, William; Mathews, Gary; Endicter, Scott; Paik, Namwoong

    2016-05-01

    Two-dimensional photo detector arrays with a cutoff wavelength of 2.5 μm were fabricated on InP/InGaAs epitaxial wafers with graded buffer layers in a 320x256 geometry on a 12.5μm pitch. Novel growth and fabrication techniques were employed to fabricate these arrays and optimize the performance. The dark current of the detector was investigated for a wide range of temperatures. The fabricated detector array was mated with a ROIC and packaged with a multi-stage TEC and investigated further at the FPA level. The effect of the graded buffer layers on the sensor performance was investigated and the results were compared to other methods used to develop and fabricate 2D image sensors on extended wavelength materials.

  8. Doubly slanted layer structures in holographic gelatin emulsions: solar concentrators

    NASA Astrophysics Data System (ADS)

    Hung, Jenny; Chan, Po Shan; Sun, Caiming; Wing Ho, Choi; Tam, Wing Yim

    2010-04-01

    We have fabricated doubly slanted layer structures in holographic gelatin emulsions using a double-exposure two-beam interference from two light sources with different wavelengths. The doubly slanted layers, with different spacings and overlapping with each other, are fabricated such that they are slanted in opposite directions making a 30° angle with the holographic plate. The doubly slanted layer structures exhibit photonic stop bands corresponding to the two layered structures. More importantly, diffracted light beams from the slanted layers travel in different directions and emerge, through internal reflections, at the opposite edges of the gelatin plate. The doubly slanted layer structures could be used as solar concentrators such that sunlight is separated into different components and steered directly to photovoltaics with the corresponding wavelength sensitivities to enhance energy conversion efficiency.

  9. Preservation of Archaeal Surface Layer Structure During Mineralization

    PubMed Central

    Kish, Adrienne; Miot, Jennyfer; Lombard, Carine; Guigner, Jean-Michel; Bernard, Sylvain; Zirah, Séverine; Guyot, François

    2016-01-01

    Proteinaceous surface layers (S-layers) are highly ordered, crystalline structures commonly found in prokaryotic cell envelopes that augment their structural stability and modify interactions with metals in the environment. While mineral formation associated with S-layers has previously been noted, the mechanisms were unconstrained. Using Sulfolobus acidocaldarius a hyperthermophilic archaeon native to metal-enriched environments and possessing a cell envelope composed only of a S-layer and a lipid cell membrane, we describe a passive process of iron phosphate nucleation and growth within the S-layer of cells and cell-free S-layer “ghosts” during incubation in a Fe-rich medium, independently of metabolic activity. This process followed five steps: (1) initial formation of mineral patches associated with S-layer; (2) patch expansion; (3) patch connection; (4) formation of a continuous mineral encrusted layer at the cell surface; (5) early stages of S-layer fossilization via growth of the extracellular mineralized layer and the mineralization of cytosolic face of the cell membrane. At more advanced stages of encrustation, encrusted outer membrane vesicles are formed, likely in an attempt to remove damaged S-layer proteins. The S-layer structure remains strikingly well preserved even upon the final step of encrustation, offering potential biosignatures to be looked for in the fossil record. PMID:27221593

  10. Preservation of Archaeal Surface Layer Structure During Mineralization.

    PubMed

    Kish, Adrienne; Miot, Jennyfer; Lombard, Carine; Guigner, Jean-Michel; Bernard, Sylvain; Zirah, Séverine; Guyot, François

    2016-01-01

    Proteinaceous surface layers (S-layers) are highly ordered, crystalline structures commonly found in prokaryotic cell envelopes that augment their structural stability and modify interactions with metals in the environment. While mineral formation associated with S-layers has previously been noted, the mechanisms were unconstrained. Using Sulfolobus acidocaldarius a hyperthermophilic archaeon native to metal-enriched environments and possessing a cell envelope composed only of a S-layer and a lipid cell membrane, we describe a passive process of iron phosphate nucleation and growth within the S-layer of cells and cell-free S-layer "ghosts" during incubation in a Fe-rich medium, independently of metabolic activity. This process followed five steps: (1) initial formation of mineral patches associated with S-layer; (2) patch expansion; (3) patch connection; (4) formation of a continuous mineral encrusted layer at the cell surface; (5) early stages of S-layer fossilization via growth of the extracellular mineralized layer and the mineralization of cytosolic face of the cell membrane. At more advanced stages of encrustation, encrusted outer membrane vesicles are formed, likely in an attempt to remove damaged S-layer proteins. The S-layer structure remains strikingly well preserved even upon the final step of encrustation, offering potential biosignatures to be looked for in the fossil record. PMID:27221593

  11. Iterative closest curve: a framework for curvilinear structure registration application to 2D/3D coronary arteries registration.

    PubMed

    Benseghir, Thomas; Malandain, Grégoire; Vaillant, Régis

    2013-01-01

    Treatment coronary arteries endovascular involves catheter navigation through patient vasculature. The projective angiography guidance is limited in the case of chronic total occlusion where occluded vessel can not be seen. Integrating standard preoperative CT angiography information with live fluoroscopic images addresses this limitation but requires alignment of both modalities. This article proposes a structure-based registration method that intrinsically preserves both the geometrical and topological coherencies of the vascular centrelines to be registered, by the means of a dedicated curve-to-curve distance pairs of closest curves are identified, while pairing their points. Preliminary experiments demonstrate that the proposed approach performs better than the standard Iterative Closest Point method giving a wider attraction basin and improved accuracy. PMID:24505664

  12. 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.

  13. Tuning the structures based on polyoxometalates from 1-D to 2-D by using different secondary organic ligands.

    PubMed

    Hu, Yang-Yang; Xiao-Zhang; Zhao, De-Chuan; Guo, Hai-Yang; Fu, Li-Wei; Guo, Lan-Lan; Cui, Xiao-Bing; Huo, Qi-Sheng; Xu, Ji-Qing

    2015-09-01

    Six new organic-inorganic hybrid compounds based on [XM12O40](4-) (X = heteroatom, M = metal atom), namely [Cu(pic)2][H2XM12O40]·2Hapy·2apy (X = Si, M = W for , X = Ge, M = W for and X = Si, M = Mo for ), [Cu(2,2'-bpy)2][Cu(2,2'-bpy)(H2O)][Cu(pic)2]0.5[XM12O40]·nH2O (X = Si, M = Mo, n = 0.5 for , X = Ge, M = W, n = 1 for ) and [Cu(phen)(H2O)]2[Cu(pic)2][GeW12O40]·2.5H2O () (pic = deprotonated picolinic acid, apy = 2-aminopyridine, 2,2'-bpy = 2,2'-bipyridine, phen = phenanthroline), have been synthesized and characterized by IR, UV-Vis, XRD, cyclic voltammetric measurements and single crystal X-ray diffraction analysis. Single crystal X-ray analysis reveals that compounds are isomorphous and isostructural, in which each is based on [H2XM12O40](2-) and [Cu(pic)2]. Compounds and are also isomorphous and isostructural, of which the structures are more interesting than those of compounds . Both structures are constructed from [XM12O40](4-) and metal mixed-organic-ligand complexes. Compound is also constructed from Keggin ions and metal mixed-organic-ligand complexes, which are, however, thoroughly different from those of compounds and . The photodegradation properties of compounds have been analyzed. Compounds also exhibit rapid absorption properties for RhB (Rhodamine B). Detailed analysis of the photodegradation properties of compounds reveals that the molybdate POM has stronger degradation ability for RhB than the tungstate one. PMID:26223513

  14. Structural Variations in the Uranyl/4,4'-Biphenyldicarboxylate System. Rare Examples of 2D → 3D Polycatenated Uranyl-Organic Networks.

    PubMed

    Thuéry, Pierre; Harrowfield, Jack

    2015-08-17

    4,4'-Biphenyldicarboxylic acid (H2L) was reacted with uranyl ions under solvo-hydrothermal conditions with variations in the experimental procedure (organic cosolvent, presence of additional 3d-block metal cations, and N-donor species), thus giving six complexes of the fully deprotonated acid that were characterized by their crystal structure and, in most cases, their emission spectrum. The three complexes [UO2(L)(DMA)] (1), [UO2(L)(NMP)] (2), and [UO2(L)(NMP)] (3) include the cosolvent as a coligand, and they crystallize as two-dimensional (2D) assemblies, with different combinations of the chelating and bridging-bidentate carboxylate coordination modes, resulting in two different topologies. Complex 4, [Ni(bipy)3][(UO2)2(L)2(C2O4)]·H2O, includes oxalate coligands generated in situ and contains an anionic planar two-dimensional (2D) assembly with a {6(3)} honeycomb topology. The same hexagonal geometry is found in the homoleptic complexes [Ni(bipy)3][(UO2)2(L)3]·6H2O (5) and [Ni(phen)3][(UO2)2(L)3]·4H2O (6), but the large size of the hexagonal rings in these cases (∼27 Å in the longest dimension) allows 2D → three-dimensional (3D) inclined polycatenation to occur, with the two families of networks either orthogonal in tetragonal complex 5 or at an angle of 73.4° in orthorhombic complex 6. The parallel networks are arranged in closely spaced groups of two, with possible π···π stacking interactions, and as many as four rods from four parallel nets pass through each ring of the inclined family of nets, an unusually high degree of catenation. These are the second cases only of 2D → 3D inclined polycatenation in uranyl-organic species. Emission spectra measured in the solid state show the usual vibronic fine structure, with variations in intensity and positions of maxima that are not simply connected with the number of equatorial donors and the presence of additional metal cations. PMID:26241368

  15. Resonant tunneling modulation in quasi-2D Cu2O/SnO2 p-n horizontal-multi-layer heterostructure for room temperature H2S sensor application

    PubMed Central

    Cui, Guangliang; Zhang, Mingzhe; Zou, Guangtian

    2013-01-01

    Heterostructure material that acts as resonant tunneling system is a major scientific challenge in applied physics. Herein, we report a resonant tunneling system, quasi-2D Cu2O/SnO2 p-n heterostructure multi-layer film, prepared by electrochemical deposition in a quasi-2D ultra-thin liquid layer. By applying a special half-sine deposition potential across the electrodes, Cu2O and SnO2 selectively and periodically deposited according to their reduction potentials. The as-prepared heterostructure film displays excellent sensitivity to H2S at room temperature due to the resonant tunneling modulation. Furthermore, it is found that the laser illumination could enhance the gas response, and the mechanism with laser illumination is discussed. It is the first report on gas sensing application of resonant tunneling modulation. Hence, heterostructure material act as resonant tunneling system is believed to be an ideal candidate for further improvement of room temperature gas sensing. PMID:23409241

  16. Experimentally excellent beaming in a two-layer dielectric structure

    SciTech Connect

    Tasolamprou, Anna C.; Zhang, Lei; Kafesaki, Maria; Koschny, Thomas; Soukoulis, Costas M.

    2014-09-15

    We demonstrate both experimentally and theoretically that a two-layer dielectric structure can provide collimation and enhanced transmission of a Gaussian beam passing through it. This is due to formation of surface localized states along the layered structure and the coupling of these states to outgoing propagating waves. As a result, a system of multiple cascading two-layers can sustain the beaming for large propagation distances.

  17. Electroluminescent apparatus having a structured luminescence conversion layer

    DOEpatents

    Krummacher, Benjamin Claus

    2008-09-02

    An apparatus such as a light source is disclosed which has an OLED device and a structured luminescence conversion layer disposed on the substrate or transparent electrode of said OLED device and on the exterior of said OLED device. The structured luminescence conversion layer contains color-changing and non-color-changing regions arranged in a particular pattern.

  18. Multi-layer laminate structure and manufacturing method

    DOEpatents

    Keenihan, James R.; Cleereman, Robert J.; Eurich, Gerald; Graham, Andrew T.; Langmaid, Joe A.

    2012-04-24

    The present invention is premised upon a multi-layer laminate structure and method of manufacture, more particularly to a method of constructing the multi-layer laminate structure utilizing a laminate frame and at least one energy activated flowable polymer.

  19. Multi-layer laminate structure and manufacturing method

    SciTech Connect

    Keenihan, James R.; Cleereman, Robert J.; Eurich, Gerald; Graham, Andrew T.; Langmaid, Joe A.

    2013-01-29

    The present invention is premised upon a multi-layer laminate structure and method of manufacture, more particularly to a method of constructing the multi-layer laminate structure utilizing a laminate frame and at least one energy activated flowable polymer.

  20. Charge carrier transport properties in layer structured hexagonal boron nitride

    NASA Astrophysics Data System (ADS)

    Doan, T. C.; Li, J.; Lin, J. Y.; Jiang, H. X.

    2014-10-01

    Due to its large in-plane thermal conductivity, high temperature and chemical stability, large energy band gap (˜ 6.4 eV), hexagonal boron nitride (hBN) has emerged as an important material for applications in deep ultraviolet photonic devices. Among the members of the III-nitride material system, hBN is the least studied and understood. The study of the electrical transport properties of hBN is of utmost importance with a view to realizing practical device applications. Wafer-scale hBN epilayers have been successfully synthesized by metal organic chemical deposition and their electrical transport properties have been probed by variable temperature Hall effect measurements. The results demonstrate that undoped hBN is a semiconductor exhibiting weak p-type at high temperatures (> 700 °K). The measured acceptor energy level is about 0.68 eV above the valence band. In contrast to the electrical transport properties of traditional III-nitride wide bandgap semiconductors, the temperature dependence of the hole mobility in hBN can be described by the form of μ ∝ (T/T0)-α with α = 3.02, satisfying the two-dimensional (2D) carrier transport limit dominated by the polar optical phonon scattering. This behavior is a direct consequence of the fact that hBN is a layer structured material. The optical phonon energy deduced from the temperature dependence of the hole mobility is ħω = 192 meV (or 1546 cm-1), which is consistent with values previously obtained using other techniques. The present results extend our understanding of the charge carrier transport properties beyond the traditional III-nitride semiconductors.

  1. 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.

  2. Intercalation compounds involving inorganic layered structures

    PubMed

    Constantino; Barbosa; Bizeto; Dias

    2000-01-01

    Two-dimensional inorganic networks can shown intracrystalline reactivity, i.e., simple ions, large species as Keggin ions, organic species, coordination compounds or organometallics can be incorporated in the interlayer region. The host-guest interaction usually causes changes in their chemical, catalytic, electronic and optical properties. The isolation of materials with interesting properties and making use of soft chemistry routes have given rise the possibility of industrial and technological applications of these compounds. We have been using several synthetic approaches to intercalate porphyrins and phthalocyanines into inorganic materials: smectite clays, layered double hydroxides and layered niobates. The isolated materials have been characterized by elemental and thermal analysis, X-ray diffraction, surface area measurements, scanning electronic microscopy, electronic and resonance Raman spectroscopies and EPR. The degree of layer stacking and the charge density of the matrices as well their acid-base nature were considered in our studies on the interaction between the macrocycles and inorganic hosts. PMID:10932103

  3. Interply layer degradation effects on composite structural response

    NASA Technical Reports Server (NTRS)

    Chamis, C. C.; Williams, G. C.

    1983-01-01

    Recent research activities at NASA Lewis Research Center to computationally evaluate the effects of interply layer progressive weakening (degradation) on the structural response of a composite beam are summarized. The structural responses of interest include: (1) bending, (2) buckling, (3) free vibrations, (4) periodic excitation, and (5) impact. Finite element analysis was used for the computational evaluations. The interply layer degradation effects on the various structural responses were determined and assessed as a function of the interply layer modulus varying from 1 million psi down to 1000 psi and even lower for some limiting cases. The results obtained show that the interply layer degradation has generally negligible effects on composite structural response and, therefore, structural integrity, unless the interply layer modulus degrades to about 10,000 psi or less.

  4. Self-assembly of three new coordination complexes: Formation of 2-D square grid, 1-D chain and tape structures

    NASA Astrophysics Data System (ADS)

    Indrani, Murugan; Ramasubramanian, Ramasamy; Fronczek, Frank R.; Vasanthacharya, N. Y.; Kumaresan, Sudalaiandi

    2009-08-01

    Three distinct coordination complexes, viz., [Co(imi) 2(tmb) 2] ( 1) [where imi = imidazole], {[Ni(tmb) 2(H 2O) 3]·2H 2O} n ( 2) and [Cu 2(μ-tmb) 4(CH 3OH) 2] ( 3), have been synthesized hydrothermally by the reactions of metal acetates, 2,4,6-trimethylbenzoic acid (Htmb) and with or without appropriate amine. The Ni analogue of 1 and the Co analogue of 2 have also been synthesized. X-ray single-crystal diffraction suggests that complex 1 represents discrete mononuclear species and complex 2 represents a 1D chain coordination polymer in which the Ni(II) ions are connected by the bridging water molecules. Complex 3 represents a neutral dinuclear complex. In 1, the central metal ions are associated by the carboxylate moiety and imidazole ligands, whereas the central metal atom is coordinated to the carboxylate moiety and the respective solvent molecules in 2 and 3. In 3, the four 2,4,6-trimethylbenzoate moieties act as a bridge connecting two copper (II) ions and the O atoms of methanol coordinate in an anti arrangement to form a square pyramidal geometry, with the methanol molecule at the apical position. In all the three structures the central metal atom sits on a crystallographic inversion centre. In all the cases, the coordination entities are further organized via hydrogen bonding interactions to generate multifarious supramolecular networks. Complexes 1, 2 and 3 have also been characterized by spectroscopic (UV/Vis and IR) and thermal analysis (TGA). In addition, the complexes were found to exhibit antimicrobial activity.The magnetic susceptibility measurements, measured from 8 to 300 K, revealed antiferromagnetic interactions between the Co(II) ions in compound 1 and the Ni(II) ions in 1a, respectively.

  5. Effect of velocity ratio on coherent-structure dynamics in turbulent free shear layers

    NASA Astrophysics Data System (ADS)

    Suryanarayanan, Saikishan; Narasimha, Roddam

    2014-11-01

    The relevance of the vortex-gas model to the large scale dynamics of temporally evolving turbulent free shear layers has been established by extensive simulations (Phys. Rev. E 89, 013009 (2014)). The effects of velocity ratio (r =U2 /U1) on shear layer dynamics are revealed by spatially evolving vortex-gas shear-layer simulations using a computational model based on Basu et al. (Appl. Math. Modelling 19, (1995)), but with a crucial improvement that ensures conservation of global circulation. The simulations show that the initial conditions and downstream boundaries can significantly affect the flow over substantial part of the domain, but the equilibrium spread rate is a universal function of r, and is within the experimental scatter. The spread in the r = 0 limit is higher than Galilean-transformed temporal value. The present 2D simulations at r = 0 show continuous growth of structures, while merger-dominated evolution is observed for r = 0 . 23 (and higher). These two mechanisms were observed across the same two values of r in the experiments of D'Ovidio & Coats (J. Fluid Mech. 737, 2013), but the continuous growth was instead attributed to mixing-transition and 3D. The 2D mechanisms responsible for the observed continuous growth of structures are analyzed in detail. Supported in part by RN/Intel/4288 and RN/DRDO/4124.

  6. 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.

  7. 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

  8. 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.

  9. Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-2-d1 and -3-d1

    SciTech Connect

    Craig, Norman C.; Chen, Yihui; van Besien, Herman; Blake, Thomas A.

    2014-09-01

    The 2-d1 and 3-d1 isotopologues of trans-hexatriene have been synthesized, and their high-resolution (0.0015 cm-1) IR spectra have been recorded. For each of the isotopologues the rotational structure in four C-type bands for out-of-plane vibrational modes has been analyzed, and the ground state combination differences (GSCDs) have been pooled. Ground state rotational constants have been fitted to the GSCDs. For the 2-d species, A0, B0, and C0 values of 0.7837254(5), 0.0442806(3), and 0.0419299(2) cm-1 were fitted to 2450 GSCDs. For the 3-d species, A0, B0, and C0 values of 0.7952226(8), 0.0446149(7), and 0.0422661(4) cm-1 were fitted to 2234 GSCDs. For the eleven out-of-plane modes of the two isotopologues, predictions of anharmonic wavenumbers and harmonic intensities have been computed and compared with experiment where possible.

  10. The Langley Stability and Transition Analysis Code (LASTRAC) : LST, Linear and Nonlinear PSE for 2-D, Axisymmetric, and Infinite Swept Wing Boundary Layers

    NASA Technical Reports Server (NTRS)

    Chang, Chau-Lyan

    2003-01-01

    layers.

  11. Hybrid inorganic–organic superlattice structures with atomic layer deposition/molecular layer deposition

    SciTech Connect

    Tynell, Tommi; Yamauchi, Hisao; Karppinen, Maarit

    2014-01-15

    A combination of the atomic layer deposition (ALD) and molecular layer deposition (MLD) techniques is successfully employed to fabricate thin films incorporating superlattice structures that consist of single layers of organic molecules between thicker layers of ZnO. Diethyl zinc and water are used as precursors for the deposition of ZnO by ALD, while three different organic precursors are investigated for the MLD part: hydroquinone, 4-aminophenol and 4,4′-oxydianiline. The successful superlattice formation with all the organic precursors is verified through x-ray reflectivity studies. The effects of the interspersed organic layers/superlattice structure on the electrical and thermoelectric properties of ZnO are investigated through resistivity and Seebeck coefficient measurements at room temperature. The results suggest an increase in carrier concentration for small concentrations of organic layers, while higher concentrations seem to lead to rather large reductions in carrier concentration.

  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. Classification of structures in the stable boundary layer

    NASA Astrophysics Data System (ADS)

    Belusic, Danijel

    2015-04-01

    Ubiquitous but generally unknown flow structures populate the stable boundary layer at scales larger than turbulence. They introduce nonstationarity, affect the generation of turbulence and induce fluxes. Classification of the structures into clusters based on a similarity measure could reduce their apparent complexity and lead to better understanding of their characteristics and mechanisms. Here we explore different approaches to detect and classify structures, the usefulness of those approaches, and their potential to provide better understanding of the stable boundary layer.

  14. Six-layer structure for genomics and its applications.

    PubMed

    Kamatani, Naoyuki

    2016-03-01

    The term 'genetics' was coined before an understanding of DNA sequence data was achieved, and it is now insufficient to describe the broad areas in which DNA data have important roles. The term genomics is more broadly descriptive, but it does not provide a satisfactory conceptual framework that scientists can share. Here I propose a six-layer structure that describes the entire scientific field for 'genomics'. The proposed layers are 'life' as the uppermost layer, followed by 'species', 'population', 'family', 'individual' and finally 'cell' as the bottommost layer. In each pair of adjacent layers, each member of the upper layer comprises a set of members of the lower layer. In each layer, we can define consistent partial orders of members based on genomic data in the forms of phylogenic and pedigree trees. Although total orders such as those defined for time and space in physics cannot be defined in biology, defining consistent partial orders allows mathematical analysis to be performed. I will show that mathematical genetics studies can be understood as attempts to bridge gaps between layers of the proposed six-layer structure, while genetic tests can be understood as procedures to differentiate among members of each layer by using genomic data. PMID:26559752

  15. Flow around new wind fence with multi-scale fractal structure in an atmospheric boundary layer

    NASA Astrophysics Data System (ADS)

    McClure, Sarah; Lee, Sang-Joon; Zhang, Wei

    2015-11-01

    Understanding and controlling atmospheric boundary-layer flows with engineered structures, such as porous wind fences or windbreaks, has been of great interest to the fluid mechanics and wind engineering community. Previous studies found that the regular mono-scale grid fence of 50% porosity and a bottom gap of 10% of the fence height are considered to be optimal over a flat surface. Significant differences in turbulent flow structure have recently been noted behind multi-scale fractal wind fences, even with the same porosity. In this study, wind-tunnel tests on the turbulent flow and the turbulence kinetic energy transport of 1D and 2D multi-scale fractal fences under atmospheric boundary-layer were conducted. Velocity fields around the fractal fences were systematically measured using Particle Image Velocimetry to uncover effects of key parameters on turbulent flows around the fences at a Reynolds number of approximately 3.6x104 based on the free-stream speed and fence height. The turbulent flow structures induced by specific 1D/2D multi-scale fractal wind fences were compared to those of a conventional grid fence. The present results would contribute to the design of new-generation wind fences to reduce snow/sand deposition on critical infrastructure such as roads and bridges.

  16. The pH-Dependent Picosecond Structural Dynamics in the Distal Pocket of Nitrophorin 4 Investigated by 2D IR Spectroscopy

    PubMed Central

    Cheng, Mark; Brookes, Jennifer F.; Montfort, William R.; Khalil, Munira

    2013-01-01

    Nitrophorin 4 (NP4) belongs to a family of pH-sensitive, nitric oxide (NO) transporter proteins which undergo a large structural change from a closed to an open conformation at high pH to allow for NO delivery. Measuring the pH-dependent structural dynamics in NP4–NO around the ligand binding site is crucial for developing a mechanistic understanding of NO binding and release. In this study we use coherent two-dimensional infrared (2D IR) spectroscopy to measure picosecond structural dynamics sampled by the nitrosyl stretch in NP4–NO as a function of pH at room temperature. Our results show that both the closed and open conformers of the protein are present at low (pD 5.1) and high (pD 7.9) pH conditions. The closed and open conformers are characterized by two frequencies of the nitrosyl stretching vibration labeled A0 and A1, respectively. Analysis of the 2D IR lineshapes reveals that at pD 5.1, the closed conformer experiences structural fluctuations arising from solvation dynamics on a ∼3 ps timescale. At pD 7.9, both the open and closed conformers exhibit fluctuations on a ∼1 ps timescale. At both pD conditions, the closed conformers maintain a static distribution of structures within the experimental time window of 100 ps. This is in contrast to the open conformer, which is able to interconvert among its sub-states on a ∼100 ps timescale. Our results directly measure the timescales of solvation dynamics in the distal pocket, the flexibility of the open conformation at high pH, and the rigidity of the closed conformers at both pH conditions. We discuss how the pH dependent equilibrium structural fluctuations of the nitrosyl ligand measured in this study are related to the uptake and delivery of nitric oxide in Nitrophorin 4. PMID:23885811

  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. 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.

  19. Elastodynamic behavior of the three dimensional layer-by-layer metamaterial structure

    SciTech Connect

    Aravantinos-Zafiris, N.; Sigalas, M. M.; Economou, E. N.

    2014-10-07

    In this work, we numerically investigate for the first time the elastodynamic behavior of a three dimensional layer-by-layer rod structure, which is easy to fabricate and has already proved to be very efficient as a photonic crystal. The Finite Difference Time Domain method was used for the numerical calculations. For the rods, several materials were examined and the effects of all the geometric parameters of the structure were also numerically investigated. Additionally, two modifications of the structure were included in our calculations. The results obtained here (for certain geometric parameters), exhibiting a high ratio of longitudinal over transverse sound velocity and therefore a close approach to ideal pentamode behavior over a frequency range, clearly show that the layer-by-layer rod structure, besides being an efficient photonic crystal, is a very serious contender as an elastodynamic metamaterial.

  20. Prolonged reorganization of thiol-capped Au nanoparticles layered structures

    NASA Astrophysics Data System (ADS)

    Kundu, Sarathi; Das, Kaushik; Konovalov, Oleg

    2013-09-01

    Prolonged reorganization behaviour of mono-, di-, tri- and multi-layer films of Au nanoparticles prepared by Langmuir-Blodgett method on hydrophobic Si(001) substrates have been studied by using X-ray scattering techniques. Out-of-plane study shows that although at the initial stage the reorganization occurs through the compaction of the films keeping the layered structure unchanged but finally all layered structures modify to monolayer structure. Due to this reorganization the Au density increases within the nanometer thick films. In-plane study shows that inside the reorganized films Au nanoparticles are distributed randomly and the particle size modifies as the metallic core of Au nanoparticles coalesces.

  1. 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.

  2. Electronic structure of charge-density-wave state in quasi-2D KMo6O17 purple bronze characterized by angle resolved photoemission spectroscopy

    NASA Astrophysics Data System (ADS)

    Valbuena, M. A.; Avila, J.; Drouard, S.; Guyot, H.; Asensio, M. C.

    2006-01-01

    We report on an angle-resolved-photoemission spectroscopy (ARPES) investigation of layered quasi-two dimensional (2D) Molybdenum purple bronze KMo6O17 in order to study and characterizes the transition to a charge-density-wave (CDW) state. We have performed photoemission temperature dependent measurements cooling down from room temperature (RT) to 32 K, well below the Peierls transition for this material, with CDW transition temperature Tc =110 K. The spectra have been taken at a selected kF point of the Fermi surface (FS) that satisfies the nesting condition of the FS, looking for the characteristic pseudo-gap opening in this kind of materials. The pseudogap has been estimated and it result to be in agreement with our previous works. The shift to lower binding energy of crossing Fermi level ARPES feature have been also confirmed and studied as a function of temperature, showing a rough like BCS behaviour. Finally we have also focused on ARPES measurements along ΓM¯ high symmetry direction for both room and low temperature states finding some insight for ‘shadow’ or back folded bands indicating the new periodicity of real lattice after the CDW lattice distortion.

  3. 2D and 3D Shear-Wave Velocity Structure to >1 Km Depth from Ambient and Active Surface Waves: Three "Deep Remi" Case Studies

    NASA Astrophysics Data System (ADS)

    Louie, J. N.; Pancha, A.; Pullammanappallil, S. K.

    2014-12-01

    Refraction microtermor routinely assesses 1D and 2D velocity-depth profiles to shallow depths of approximately 100 m primarily for engineering applications. Estimation of both shallow and deep (>100 m) shear-velocity structure are key elements in the assessment of urban areas for potential earthquake ground shaking, damage, and the calibration of recorded ground motions. Three independent studies investigated the ability of the refraction microtremor technology to image deep velocity structure, to depths exceeding 1 km (Deep ReMi). In the first study, we were able to delineate basin thicknesses of up to 900 m and the deep-basin velocity structure beneath the Reno-area basin. Constraints on lateral velocity changes in 3D as well as on velocity profiles extended down to 1500 m, and show a possible fault offset. This deployment used 30 stand-alone wireless instruments mated to 4.5 Hz geophones, along each of five arrays 2.9 to 5.8 km long. Rayleigh-wave dispersion was clear at frequencies as low as 0.5 Hz using 120 sec ambient urban noise records. The results allowed construction of a 3D velocity model, vetted by agreement with gravity studies. In a second test, a 5.8 km array delimited the southern edge of the Tahoe Basin, with constraints from gravity. There, bedrock depth increased by 250 m in thickness over a distance of 1600 m, with definition of the velocity of the deeper basin sediments. The third study delineated the collapse region of an underground nuclear explosion within a thick sequence of volcanic extrusives, using a shear-wave minivibe in a radial direction, and horizontal geophones. Analysis showed the cavity extends to 620 m depth, with a width of 180 m and a height of 220 m. Our results demonstrate that deep velocity structure can be recovered using ambient noise. This technique offers the ability to define 2D and 3D structural representations essential for seismic hazard evaluation.

  4. Electronic structures and magnetic stabilities of 2D Mn-doped GaAs nanosheets: The role of long-range exchange interactions and doping strategies

    SciTech Connect

    Lan, Mu; Xiang, Gang Zhang, Xi

    2014-08-28

    We investigate the structural, electronic and magnetic properties of Mn atoms doped two-dimensional (2D) hexagonal GaAs nanosheets (GaAsNSs) using both first-principle calculations and Monte Carlo simulations. The first-principle molecular dynamics is first used to test the structural stability of Mn-doped GaAsNS ((Ga,Mn)AsNS). The analysis of spin-resolved electronic structures and determination of magnetic exchange interactions based on density functional theory (DFT) calculations reveals the existence of long-range exchange interaction in the system. Finally, Metropolis Monte Carlo simulation is employed to estimate Curie temperatures (T{sub C}s) of (Ga,Mn)AsNSs with different doping concentrations by different doping strategies. The results indicate that a T{sub C} up to 82 K can be obtained in regularly-doped (Ga,Mn)AsNSs and doping strategies have prominent impact on T{sub C}s of the systems, which emphasizes the importance of both long-range interactions and doping strategies in reduced dimensional diluted magnetic semiconductors (DMSs)

  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. Photothermal characterization of solid two-layer spherical structures

    NASA Astrophysics Data System (ADS)

    Xie, Guangxi; Chen, Zhifeng; Wang, Chinhua; Mandelis, Andreas

    2010-03-01

    A theoretical model for evaluating 2-layer solid spherical samples that are heated by a modulated light is presented using the Green function method. The specific Green's function corresponding to the composite structure has been derived. The characteristics of the thermal-wave field with respect to the thermophysical properties of the material and the geometrical factors are presented. Experimental results obtained with laser infrared photothermal radiometry show the capability of the model for characterizing the spherical layered structures.

  7. 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

  8. 2D materials for nanophotonic devices

    NASA Astrophysics Data System (ADS)

    Xu, Renjing; Yang, Jiong; Zhang, Shuang; Pei, Jiajie; Lu, Yuerui

    2015-12-01

    Two-dimensional (2D) materials have become very important building blocks for electronic, photonic, and phononic devices. The 2D material family has four key members, including the metallic graphene, transition metal dichalcogenide (TMD) layered semiconductors, semiconducting black phosphorous, and the insulating h-BN. Owing to the strong quantum confinements and defect-free surfaces, these atomically thin layers have offered us perfect platforms to investigate the interactions among photons, electrons and phonons. The unique interactions in these 2D materials are very important for both scientific research and application engineering. In this talk, I would like to briefly summarize and highlight the key findings, opportunities and challenges in this field. Next, I will introduce/highlight our recent achievements. We demonstrated atomically thin micro-lens and gratings using 2D MoS2, which is the thinnest optical component around the world. These devices are based on our discovery that the elastic light-matter interactions in highindex 2D materials is very strong. Also, I would like to introduce a new two-dimensional material phosphorene. Phosphorene has strongly anisotropic optical response, which creates 1D excitons in a 2D system. The strong confinement in phosphorene also enables the ultra-high trion (charged exciton) binding energies, which have been successfully measured in our experiments. Finally, I will briefly talk about the potential applications of 2D materials in energy harvesting.

  9. The solid-state structures of two photoluminescent 2D silver(I) arenedisulfonate incorporating aminopyrimidyl ligands: Substituents influence on π⋯π interaction

    NASA Astrophysics Data System (ADS)

    Sun, Di; Zhang, Na; Wei, Zhan-Hua; Yang, Cheng-Feng; Huang, Rong-Bin; Zheng, Lan-Sun

    2010-09-01

    Two silver(I) arenedisulfonate incorporating aminopyrimidyl ligands of the formula [Ag(apym)(nds) 0.5] n ( 1) and [Ag(dmapym)(nds) 0.5] n ( 2) (apym = 2-aminopyrimidine, dmapym = 2-amino-4,6-dimethylpyrimidine, H2nds = 1,5-naphthalenedisulfonic acid) were synthesized and characterized by element analysis, IR spectroscopy and X-ray single-crystal diffraction. Both 1 and 2 are undulated 2D 4 4- sql nets constructed by μ 2-nds and μ 2-aminopyrimidyl ligands incorporating Ag(I) centers. When apym was replaced by dmapym, no obvious change of structures from 1 to 2 was observed, however, substituent effect on the structures was unambiguously presented in π⋯π interactions. The shortest centroid⋯centroid distances between pyrimidyl and naphthyl of 1 and 2 are 3.623(5) and 4.091(3) Å, respectively, which is due to the combination of steric and electronic effect of two more methyl groups. Moreover, the photoluminescence properties of 1 and 2 were investigated in the solid state at room temperature.

  10. 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.

  11. Optical properties and structural phase transitions of lead-halide based inorganic-organic 3D and 2D perovskite semiconductors under high pressure

    NASA Astrophysics Data System (ADS)

    Matsuishi, K.; Ishihara, T.; Onari, S.; Chang, Y. H.; Park, C. H.

    2004-11-01

    Optical absorption, photoluminescence and Raman scattering of lead-halide based inorganic-organic perovskite semiconductors were measured under quasi-hydrostatic pressure at room temperature. For the 3D perovskite semiconductor, (CH3NH3)PbBr3, the free exciton photoluminescence band exhibits red-shifts with pressure, and jumps to a higher energy by 0.07 eV at 0.8 GPa, which is associated with a phase transition from a cubic to an orthorhombic structure confirmed by Raman scattering. Above the phase transition pressure, the exciton band shows blue-shifts with further increasing pressure, and eventually disappears above 4.7 GPa. The results are compared with those for the 2D perovskite semiconductor, (C4H9NH3)2PbI4. First principles pseudopotential calculations were performed to investigate changes in octahedral distortion and electronic band structures with pressure. The calculations have explained the origins of the intriguing changes in the electronic states with pressure in view of bonding characters between atomic orbitals in octahedra.

  12. X-ray study of femtosecond structural dynamics in the 2D charge density wave compound 1T-TaS2

    NASA Astrophysics Data System (ADS)

    Laulhé, C.; Cario, L.; Corraze, B.; Janod, E.; Huber, T.; Lantz, G.; Boulfaat, S.; Ferrer, A.; Mariager, S. O.; Johnson, J. A.; Grübel, S.; Lübcke, A.; Ingold, G.; Beaud, P.; Johnson, S. L.; Ravy, S.

    2015-03-01

    1T-TaS2 is a 2D metallic compound which undergoes a series of electronically driven phase transitions toward charge density wave and Mott phases. Its intricate electron-phonon interactions and electron-electron correlations have been promising peculiar out-of-equilibrium dynamics. In this paper, we provide the first direct information on the atomic structure response to an ultra-fast infrared laser pulse in the commensurate phase of 1T-TaS2, by using femtosecond time-resolved X-ray diffraction. We show that ultra-fast excitation with near-infrared photons drives a displacive excitation of the amplitude mode of the commensurate charge density wave. About 3 ps after laser excitation, the system reaches a new, photo-induced state that is maintained for at least 10 ps. We give evidence that this long-lived state exhibits the same structural modulation as in the thermodynamically stable commensurate phase, with a large correlation length. Only the average amplitude of the modulation is found to decrease. We propose that the long-lived state is formed from the commensurate phase by reducing the modulation amplitude on few superlattice nodes. The underlying mechanism proposed is the annihilation of self-trapped polarons.

  13. One pot synthesis, structure and magnetic property of a pseudo-interpenetrated 2D copper framework based on coordinated 1,1‧-biphenyl-3,3‧,5,5‧-tetracarboxylate and synthon

    NASA Astrophysics Data System (ADS)

    Su, Feng; Lu, Liping; Zhu, Miaoli; Feng, Sisi

    2016-03-01

    A mixture of 1,1‧-biphenyl-3,3‧,5,5‧-tetracarboxylate acid (abbreviated as H4bpta), 4,4‧-bipyridine (abbreviated as 4,4‧-bipy), and CuCl2·2H2O generates co-crystallization supramolecular solids [Cu2(cis-H2bpta)2(4,4‧-bipy)2]n·nH4bpta·2nH2O (I) under hydrothermal condition and form of partly deprotonated cis-H2bpta2- firstly emerges in this work. Crystallographically, a 1:1 co-crystal is formed by co-crystallization of [Cu2(cis-H2bpta)2(4,4‧-bipy)2] and H4bpta in self-assembled process. Structurally, the compound (I) exhibits two-dimensional (2D) double-layered nets with a pseudo-interpenetrated skeleton, one layer is characteristic of metal-organic moiety linked via cis-H2bpta2- and 4,4‧-bipy spaces, and the other formed by O-H···O H-bonds presented in neutral H4bpta ligands. Interestingly, its mechanically interlocked structure is formed by hydrogen bonds, which results in an interesting interweaving framework with a new (3,4,5)-connected topological structure. Magnetic couplings between adjacent Cu(II) centers are mediated through double syn-syn carboxylate bridges. Magnetic susceptibility measurement indicates that (I) exhibits a dinuclear Cu(II) behavior with antiferromagnetic coupling (J = -35.69(1) cm-1).

  14. Design of layered structure for thermal cloak with complex shape

    NASA Astrophysics Data System (ADS)

    Yuan, Xuebo; Lin, Guochang; Wang, Youshan

    2016-07-01

    Thermal cloaks have potential applications in thermal protection and sensing, and those cloaks with complex shapes are much more efficient in application. Layered discretization is a valid way to realize thermal cloaks designed through spatial transformation which are usually nonhomogeneous and anisotropic. However, previous studies are limited to two-dimensional cylindrical ones. Based on the theories of spatial transformation and effective medium, a four-step design method for layered structure of thermal cloak with complex shape is proposed. It is expected to realize the designed layered structure by utilizing the existing regular materials. According to the numerical simulations, the thermal cloaking performances of layered structures are good and close to that of the perfect thermal cloaks. This study has provided an effective way for realizing thermal cloak with complex shape.

  15. Superconducting structure with layers of niobium nitride and aluminum nitride

    DOEpatents

    Murduck, James M.; Lepetre, Yves J.; Schuller, Ivan K.; Ketterson, John B.

    1989-01-01

    A superconducting structure is formed by depositing alternate layers of aluminum nitride and niobium nitride on a substrate. Deposition methods include dc magnetron reactive sputtering, rf magnetron reactive sputtering, thin-film diffusion, chemical vapor deposition, and ion-beam deposition. Structures have been built with layers of niobium nitride and aluminum nitride having thicknesses in a range of 20 to 350 Angstroms. Best results have been achieved with films of niobium nitride deposited to a thickness of approximately 70 Angstroms and aluminum nitride deposited to a thickness of approximately 20 Angstroms. Such films of niobium nitride separated by a single layer of aluminum nitride are useful in forming Josephson junctions. Structures of 30 or more alternating layers of niobium nitride and aluminum nitride are useful when deposited on fixed substrates or flexible strips to form bulk superconductors for carrying electric current. They are also adaptable as voltage-controlled microwave energy sources.

  16. Superconducting structure with layers of niobium nitride and aluminum nitride

    DOEpatents

    Murduck, J.M.; Lepetre, Y.J.; Schuller, I.K.; Ketterson, J.B.

    1989-07-04

    A superconducting structure is formed by depositing alternate layers of aluminum nitride and niobium nitride on a substrate. Deposition methods include dc magnetron reactive sputtering, rf magnetron reactive sputtering, thin-film diffusion, chemical vapor deposition, and ion-beam deposition. Structures have been built with layers of niobium nitride and aluminum nitride having thicknesses in a range of 20 to 350 Angstroms. Best results have been achieved with films of niobium nitride deposited to a thickness of approximately 70 Angstroms and aluminum nitride deposited to a thickness of approximately 20 Angstroms. Such films of niobium nitride separated by a single layer of aluminum nitride are useful in forming Josephson junctions. Structures of 30 or more alternating layers of niobium nitride and aluminum nitride are useful when deposited on fixed substrates or flexible strips to form bulk superconductors for carrying electric current. They are also adaptable as voltage-controlled microwave energy sources. 8 figs.

  17. WN4 longitudinal structure in the O (5S - 3P) and O+ (2P - 2D) ionospheric emissions as simulated by the C-IAM

    NASA Astrophysics Data System (ADS)

    Martynenko, Oleg; Ward, William E.; Shepherd, Gordon; Cho, Young-Min; Namgaladze, Alexander; Fomichev, Victor; McConnell, John; Semeniuk, Kirill; Beagley, Stephen

    A newly developed Canadian Ionosphere and Atmosphere Model (C-IAM) is introduced. It is being developed on the basis of two existing first principle models: the extended Canadian Middle Atmosphere Model (CMAM) and the ionospheric part of the Upper Atmosphere Model (UAM). The model extends from the surface to the inner magnetosphere and hence, is able to describe in a self-consistent way how lower atmosphere dynamical variability propagates into and affects the upper atmosphere and ionosphere. The C-IAM was applied to model the spatial structure of two different ionospheric emissions: the nighttime 135.6 nm O ( (5) S - (3) P) and daytime 732 nm O (+) ( (2) P - (2) D) emissions. The IMAGE satellite observations showed a wave number 4 (WN4) longitudinal structure in the 135.6 nm ionospheric emission emanating from the equatorial ionization anomaly at 350-400 km near 20:00 local time at each longitude. C-IAM simulations are in a good agreement with the observations. Model result analysis reveals that the main mechanism for generating the WN4 structure in the 135.6 nm emission is a modification of the ionospheric dynamo field caused by longitudinal variation of the zonal wind due to waves penetrating from the lower atmosphere. It was also shown, that during geomagnetic storms and substorms the high-latitudinal electric field fully suppresses the dynamo, so that the emission intensity dramatically decreases and the WN4 structure does not appear. The 732 nm emission simulated with the C-IAM also reveals the WN4 structure. Similar to the 135.6 nm emission, this structure is caused by waves penetrating from the lower atmosphere. However, the mechanism of excitation is quite different. The 732 nm emission is produced by the instant local ionization and excitation, and, hence, its variation is caused by the neutral density variability in the F2 region (above 200 km) without any involvement of the electric field effects. Correspondingly, latitudinal distribution of this

  18. Long structures in a turbulent boundary layer with a rod-roughened wall

    NASA Astrophysics Data System (ADS)

    Kim, Jung Hoon; Lee, Jae Hwa

    2015-11-01

    Direct numerical simulation (DNS) of a turbulent boundary layer (TBL) over a rod-roughened wall is performed with long streamwise domain to examine streamwise scale growth mechanism of streamwise velocity fluctuating structures. The surface roughness is the two-dimensional (2-D) rod arranged regularly in the streamwise direction. Inspection of the instantaneous flow fields and streamwise two-point spatial correlations of the streamwise velocity fluctuations shows that the streamwise and spanwise length scales of the structures over the rough wall are generally larger than those over the smooth wall, while the spanwise inclination angle to the streamwise direction (helix angle) is smaller over the rough wall. Inspection of time-evolving instantaneous fields clearly exhibits that adjacent long structures combine to form a longer structure by spanwise merging process over the rough wall, and the occurrence of the spanwise merging for the streamwise scale growth is expected to be more active over the rough wall due to turbulent scales generated by the 2-D roughness. This work was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2014R1A1A2057031) and 2015 Research Fund (1.150033.01) of UNIST.

  19. Syntheses, characterizations and crystal structures of two new lead(II) amino and carboxylate-sulfonates with a layered and a pillared layered structure

    NASA Astrophysics Data System (ADS)

    Yuan, Yan-Ping; Mao, Jiang-Gao; Song, Jun-Ling

    2004-03-01

    Reactions of lead(II) acetate with m-aminobenzenesulfonic acid (H L1) and 5-sulfoisophthalic acid (H 3L2) afforded two new lead(II) sulfonates, Pb( L1) 21 and Pb 2( L2)( μ3-OH)(H 2O) 2. In compound 1, the lead(II) ion is eight-coordinated by two sulfonate groups bidentately, two sulfonate groups unidentately and two amino groups from six ligands. Each L1 ligand is tetradentate and bridges with three Pb(II) ions. The interconnection of the Pb(II) ions via bridging sulfonate ligands resulted in <100> and <200> layers. In compound 2, one Pb(II) ion is six-coordinated by a carboxylate group bidentately, by two carboxylate groups unidentately, by a sulfonate oxygen atom and by an OH anion, whereas the other one is six-coordinated by a bidentate chelating carboxylate group, two μ3-OH anions, a sulfonate oxygen atom and an aqua ligand. The interconnection of irregular PbO 6 polyhedra via carboxylate-sulfonate ligands resulted in the formation of a pillared layered structure with the 2D layer being formed; the lead(II) ions, hydroxyl groups, carboxylate and sulfonate groups and the benzene ring as the pillar agent.

  20. Structure and properties of ITQ-8: a hydrous layer silicate with microporous silicate layers.

    PubMed

    Marler, Bernd; Müller, Melanie; Gies, Hermann

    2016-06-21

    ITQ-8 is a new hydrous layer silicate (HLS) with a chemical composition of [C4H8(C7H13N)2]8 [Si64O128(OH)16]·48H2O per unit cell. The synthesis of ITQ-8 was first described in 2002 by Díaz-Cabañas et al., the structure of this material, however, remained unsolved at that time. Physico-chemical characterization using solid-state NMR spectroscopy, SEM, TG-DTA, and FTIR spectroscopy confirmed that ITQ-8 is a layer silicate. The XRD powder pattern was indexed in the monoclinic system with lattice parameters of a0 = 35.5168(5) Å, b0 = 13.3989(2) Å, c0 = 16.0351(2) Å, β = 106.74(2)°. The crystal structure was solved by simulated annealing. Rietveld refinement of the structure in space group C2/c converged to residual values of RBragg = 0.023, RF = 0.022 and chi(2) = 2.3 confirming the structure model. The structure of ITQ-8 contains silicate layers with a topology that resembles a (11-1) section of the framework of zeolite levyne. So far, this layer topology is unique among layer silicates. The layer can be regarded as made up of 4-, 6-, double-six and 8-rings which are interconnected to form cup-like "half-cages". Unlike other HLSs, which possess impermeable silicate layers, ITQ-8 contains 8-rings pores with a free diameter of 3.5 Å × 3.4 Å and can be regarded as a "small-pore layer silicate". In the crystal structure, the organic cations, 1,4-diquiniclidiniumbutane, used as structure directing agents during synthesis are intercalated between the silicate layers. Clusters (bands) of water molecules which are hydrogen bonded to each other and to the terminal Si-OH/Si-O(-) groups are located between the organic cations and interconnect the silicate layers. ITQ-8 is a very interesting material as precursor for the synthesis of microporous framework silicates by topotactic condensation or interlayer expansion reactions leading to 3D micro-pore systems which may be useful in applications as e.g. catalysts, catalyst supports and adsorbents of for separation. PMID

  1. Manipulation by exchange coupling in layered magnetic structures

    SciTech Connect

    Moskalenko, M. A.; Uzdin, V. M.; Zabel, H.

    2014-02-07

    Exchange coupling in magnetic heterostructures can be modified via introduction of additional magnetic spacer layers at the interfaces. The magnetic characteristics and the spacer layer thickness determine the functional properties of the whole system. We show that the hysteresis loop area of trilayer spring magnets with two different soft magnetic layers (s1, s2) and one hard magnetic layer (h) with the sequence s1/s2/h can be increased as compared to both bilayer structures s1/h and s2/h with the same total thickness of the soft layers and for definite thickness ratios of the soft layers and their sequences. For ferrimagnetic spin valves, the perpendicular exchange bias effect can be tuned via the thickness of non-magnetic spacer layers at the interface, which determine the exchange coupling between ferrimagnets. A simple quasi one-dimensional phenomenological model is able to describe the magnetic hysteresis of even complex layered structures and to predict optimal geometrical and magnetic parameters of such heterostructures.

  2. Nanoimprint lithography: 2D or not 2D? A review

    NASA Astrophysics Data System (ADS)

    Schift, Helmut

    2015-11-01

    Nanoimprint lithography (NIL) is more than a planar high-end technology for the patterning of wafer-like substrates. It is essentially a 3D process, because it replicates various stamp topographies by 3D displacement of material and takes advantage of the bending of stamps while the mold cavities are filled. But at the same time, it keeps all assets of a 2D technique being able to pattern thin masking layers like in photon- and electron-based traditional lithography. This review reports about 20 years of development of replication techniques at Paul Scherrer Institut, with a focus on 3D aspects of molding, which enable NIL to stay 2D, but at the same time enable 3D applications which are "more than Moore." As an example, the manufacturing of a demonstrator for backlighting applications based on thermally activated selective topography equilibration will be presented. This technique allows generating almost arbitrary sloped, convex and concave profiles in the same polymer film with dimensions in micro- and nanometer scale.

  3. Simultaneous measurement of aero-optical distortion and turbulent structure in a heated boundary layer

    NASA Astrophysics Data System (ADS)

    Saxton-Fox, Theresa; McKeon, Beverley; Smith, Adam; Gordeyev, Stanislav

    2014-11-01

    This study examines the relationship between turbulent structures and the aero-optical distortion of a laser beam passing through a turbulent boundary layer. Previous studies by Smith et al. (AIAA, 2014--2491) have found a bulk convection velocity of 0 . 8U∞ for aero-optical distortion in turbulent boundary layers, motivating a comparison of the distortion with the outer boundary layer. In this study, a turbulent boundary layer is developed over a flat plate with a moderately-heated section of length 25 δ . Density variation in the thermal boundary layer leads to aero-optical distortion, which is measured with a Malley probe (Smith et al., AIAA, 2013--3133). Simultaneously, 2D PIV measurements are recorded in a wall-normal, streamwise plane centered on the Malley probe location. Experiments are run at Reθ = 2100 and at a Mach number of 0.03, with the heated wall 10 to 20°C above the free stream temperature. Correlations and conditional averages are carried out between Malley probe distortion angles and flow features in the PIV vector fields. Aero-optical distortion in this study will be compared to distortion in higher Mach number flows studied by Gordeyev et al. (J. Fluid Mech., 2014), with the aim of extending conclusions into compressible flows. This research is made possible by the Department of Defense through the National Defense & Engineering Graduate Fellowship (NDSEG) Program and by the Air Force Office of Scientific Research Grant # FA9550-12-1-0060.

  4. Hybrid Shubnikov--de Haas-photoluminescence analysis of two-dimensional electron density in strained quantum well structures with heavily doped contact layers

    SciTech Connect

    Lovejoy, M.L.; Simmons, J.A. ); Ho, P.; Martin, P.A. )

    1994-06-27

    A hybrid analysis technique is presented to accurately extract the two-dimensional (2D) electron density of PHEMT structures in which multiple subbands are occupied and severe parallel conduction by heavily doped contact layers occurs. Complications due to shorted Hall voltages by the parallel contact layer, which precludes simple Hall analysis, and to multiple subband occupation, which requires high magnetic-field sweeps in Shubnikov--de Haas (SdH) measurements, are eliminated by this hybrid analysis that combines SdH measurements with photoluminescence measurements to extract the total 2D density. Comparisons with other methods demonstrate the high accuracy of this new technique.

  5. RBS analysis of heteroepitaxial layered structures

    NASA Astrophysics Data System (ADS)

    Flagmeyer, R.

    1992-05-01

    Rutherford backscattering and channeling of energetic ions is applied to III-V semiconductor epitaxial systems. Grazing incidence RBS is employed to observed in-depth profiles of chemical composition, especially the well width Lz, of AlGaAs/GaAs and InGaAs/InP single quantum well (SQW) structures. In case of highly lattice-mismatched materials, RBS/channeling analyses reveal the pseudomorphic or relaxed state of the corresponding crystal lattices. Some new aspects in determining the elastic strain and in locating the misfit dislocation array in InGaAs/GaAs single heterostructures and superlattices are discussed. Finally, attention is drawn to the "internal" lattice distortion in epilayers of pseudobinary alloys, and the high sensibility of dechanneling to the intrinsic atomic displacements is demonstrated.

  6. Energy dissipating structures in turbulent boundary layers

    NASA Astrophysics Data System (ADS)

    Farge, Marie; Nguyen van Yen, Romain; Schneider, Kai

    2011-11-01

    We present numerical experiments of a dipole crashing into a wall, a generic event in two-dimensional incompressible flows with solid boundaries. The Reynolds number Re is varied from 985 to 7880, and no-slip boundary conditions are approximated by Navier boundary conditions with a slip length proportional to Re-1 . Energy dissipation is shown to first set up within a vorticity sheet of thickness proportional to Re-1 in the neighborhood of the wall, and to continue as this sheet rolls up into a spiral and detaches from the wall. The energy dissipation rate integrated over these regions appears to converge towards Rey -independent values, indicating the existence of energy dissipating structures that persist in the vanishing viscosity limit. Details can be found in Nguyen van yen, Farge and Schneider, PRL, 106, 184502 (2011).

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

    PubMed Central

    Grechko, Maksim; Zanni, Martin T.

    2012-01-01

    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. PMID:23163364

  8. 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.

  9. 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.

  10. 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.

  11. Development of a dual layered dielectric-loaded accelerating structure.

    SciTech Connect

    Gai, W.; Liu, W.; Jing, C.; Kanareykin, A.; Antipov, S.; Nenasheva, E.; Schoessow, P.; High Energy Physics; Euclid Techlabs, LLC; Illinois Inst. of Tech.; KEK

    2008-09-01

    Due to the high magnetic field-induced surface currents on its conducting sleeve, a conventional single layer Dielectric-Loaded Accelerating (DLA) structure exhibits a relatively high RF loss. One possible way to solve this problem is to use multilayered DLA structures. In these devices, the RF power attenuation is reduced by making use of the Bragg Fiber concept: the EM fields are well confined by multiple reflections from multiple dielectric layers. This paper presents the design of an X-band dual layer DLA structure as well as the results of bench tests of the device. We will also present results on the design, numerical modeling, and fabrication of structures for coupling RF into multilayer DLAs such as a novel TM{sub 03} mode launcher and a TM{sub 01}-TM{sub 03} mode converter using dielectric-loaded corrugated waveguide.

  12. The simulation of coherent structures in a laminar boundary layer

    NASA Technical Reports Server (NTRS)

    Breuer, Kenny; Landahl, Marten T.; Spalart, Philippe R.

    1987-01-01

    Coherent structures in turbulent shear flows were studied extensively by several techniques, including the VITA technique which selects rapidly accelerating or decelerating regions in the flow. The evolution of a localized disturbance in a laminar boundary layer shows strong similarity to the evolution of coherent structures in a turbulent-wall bounded flow. Starting from a liftup-sweep motion, a strong shear layer develops which shares many of the features seen in conditionally-sampled turbulent velocity fields. The structure of the shear layer, Reynolds stress distribution, and wall pressure footprint are qualitatively the same, indicating that the dynamics responsible for the structure's evolution are simple mechanisms dependent only on the presence of a high mean shear and a wall and independent of the effects of local random fluctuations and outer flow effects. As the disturbance progressed, the development of streak-like-high- and low-speed regions associated with the three-dimensionality.

  13. 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

  14. The impact of structural deformation in a 2D basin and petroleum system model of the East Coast Basin, New Zealand

    NASA Astrophysics Data System (ADS)

    Burgreen, B.; Graham, S. A.; Meisling, K. E.

    2013-12-01

    The East Coast Basin of New Zealand is a petroliferous forearc basin that has eluded commercial development largely because of challenges related to its complex structural and tectonic history. Basin formation is associated with three tectonic phases: 1) a Cretaceous convergent margin phase, 2) a Late Cretaceous to Paleogene rifting to passive margin phase, and 3) a Neogene to present convergent margin phase. Beginning in Neogene time, the basin underwent multiple stages of structural deformation including low angle thrust faulting, listric normal faulting, and inversion. This complex basin history provides an ideal situation to test the influence of tectonics on petroleum system development. This study focuses on offshore Hawke Bay where a regional 2D seismic line has been interpreted, palinspastically reconstructed, and incorporated into a basin and petroleum system model. In the model, several paleo-heat flow scenarios are developed to represent the tectonic evolution of the basin. Higher heat flow is modeled during the rifting to passive margin phase, and a reduction in heat flow is modeled during the Neogene phase to account for cold slab subduction. Heat flow scenarios are calibrated to temperature, apatite-fission track data, and vitrinite-intertinite reflectance and fluorescence data from the Hawke Bay-1 and Opoutama-1 wells. The palinspastic reconstructions are integrated into the basin and petroleum system model to assess the impact of different styles of deformation. Faults play a key role in the burial history/rate of burial, fluid migration, and pressure compartmentalization. The relative timing of paleo-heat flow and structural events are tested in the model to understand how they enhance and/or negate effects on petroleum generation. For example, models with early Miocene low angle thrusts (i.e. structural thickening) contemporaneous with remnant high heat flow from the passive margin phase create a scenario for mid-Miocene petroleum generation

  15. 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

  16. Electronic Structure and Fermi Surface of the Quaternary Intermetallic Borocarbide Superconductor YNi2B2C from 2D-ACAR

    NASA Astrophysics Data System (ADS)

    Hamid, A. S.

    We measured the angular momentum density distribution of YNi2B2C to acquire information about its electronic structure. The measurements were performed using the full-scale utility of the two-dimensional angular correlation of annihilation radiation (2D-ACAR). The measured spectra clarified that Ni (3d) like state, predominantly, affected the Fermi surface of YNi2B2C. Further, s- and p-like-states enhanced its superconducting properties. The Fermi surface of YNi2B2C. was reconstructed using Fourier transformation followed by the LCW (Loucks, Crisp and West) folding procedure. It showed a large and complex surface similar to that of the high temperature superconductors HTS, with anisotropic properties. It also disclosed the effect of d-like state. Nevertheless, the current Fermi surface could deliver the needed topological information to isolate its features. The general layouts of this Fermi surface are; two large electron surfaces running along Γ-Z direction; as well as an additional large electron surface centered on X point; beside one hole surface centered on 100 point. This Fermi surface was interpreted in view of the earlier results.

  17. 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

  18. 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.

  19. Analytic modeling of temperature dependence of 2D carrier mobility in as-grown and annealed GaInNAs/GaAs quantum well structures

    NASA Astrophysics Data System (ADS)

    Donmez, O.; Sarcan, F.; Lisesivdin, S. B.; Vaughan, M. P.; Erol, A.; Gunes, M.; Arikan, M. C.; Puustinen, J.; Guina, M.

    2014-12-01

    Temperature and nitrogen dependence of 2D carrier mobility in as-grown and annealed Ga1-xInxNyAs1-y/GaAs quantum well (QW) structures (x = 0.32 y = 0, 0.009, and 0.012) are investigated. An analytical model that accounts for the most prominent scattering mechanisms is used to explain the characteristic of temperature dependence of the carrier mobility. An expression for alloy scattering-limited mobility in N-related alloys is developed to explain the behavior of hole mobility for N-containing p-type samples. Analytical modeling of temperature dependence of the electron mobility indicates that N-related alloy scattering and interface roughness scattering are the dominant mechanism at the entire temperature range of interest. The temperature insensitivity of the electron mobility is explained in terms of the overriding effect of N-related alloy scattering and high 2D electron density. A deviation between theoretical and experimental electron mobility at low temperatures is observed not to have any dependency on N concentration. We, therefore, suggest that CNM interaction parameter of the band anti-crossing (BAC) model must be defined as temperature dependent in order to explain the observed low temperature characteristics of electron mobility. The hole mobility is mainly restricted by interface roughness and alloy scatterings at temperatures lower than 100 K, whilst high temperature hole mobility is drastically affected from optical phonon scattering. Moreover, the hole mobility at high temperatures exhibits an N-independent characteristic and hole density starts to increase at temperatures above 70 K, which is explained using the concept of parallel conduction. Extraction of the hole density in each transport channel (QW and barrier) by using a simple parallel conduction extraction method (SPCEM) shows that, in p-type samples, low temperature hole mobility takes place in quantum well, while as temperature increases barrier channel also contribute to the hole

  20. A frequency-based approach to locate common structure for 2D-3D intensity-based registration of setup images in prostate radiotherapy

    SciTech Connect

    Munbodh, Reshma; Chen Zhe; Jaffray, David A.; Moseley, Douglas J.; Knisely, Jonathan P. S.; Duncan, James S.

    2007-07-15

    In many radiotherapy clinics, geometric uncertainties in the delivery of 3D conformal radiation therapy and intensity modulated radiation therapy of the prostate are reduced by aligning the patient's bony anatomy in the planning 3D CT to corresponding bony anatomy in 2D portal images acquired before every treatment fraction. In this paper, we seek to determine if there is a frequency band within the portal images and the digitally reconstructed radiographs (DRRs) of the planning CT in which bony anatomy predominates over non-bony anatomy such that portal images and DRRs can be suitably filtered to achieve high registration accuracy in an automated 2D-3D single portal intensity-based registration framework. Two similarity measures, mutual information and the Pearson correlation coefficient were tested on carefully collected gold-standard data consisting of a kilovoltage cone-beam CT (CBCT) and megavoltage portal images in the anterior-posterior (AP) view of an anthropomorphic phantom acquired under clinical conditions at known poses, and on patient data. It was found that filtering the portal images and DRRs during the registration considerably improved registration performance. Without filtering, the registration did not always converge while with filtering it always converged to an accurate solution. For the pose-determination experiments conducted on the anthropomorphic phantom with the correlation coefficient, the mean (and standard deviation) of the absolute errors in recovering each of the six transformation parameters were {theta}{sub x}:0.18(0.19) deg., {theta}{sub y}:0.04(0.04) deg., {theta}{sub z}:0.04(0.02) deg., t{sub x}:0.14(0.15) mm, t{sub y}:0.09(0.05) mm, and t{sub z}:0.49(0.40) mm. The mutual information-based registration with filtered images also resulted in similarly small errors. For the patient data, visual inspection of the superimposed registered images showed that they were correctly aligned in all instances. The results presented in this

  1. Probing the role of interlayer coupling and coulomb interactions on electronic structure in few-layer MoSe₂ nanostructures.

    PubMed

    Bradley, Aaron J; Ugeda, Miguel M; da Jornada, Felipe H; Qiu, Diana Y; Ruan, Wei; Zhang, Yi; Wickenburg, Sebastian; Riss, Alexander; Lu, Jiong; Mo, Sung-Kwan; Hussain, Zahid; Shen, Zhi-Xun; Louie, Steven G; Crommie, Michael F

    2015-04-01

    Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning tunneling microscopy/spectroscopy and GW theoretical study of the electronic structure of high quality single- and few-layer MoSe2 grown on bilayer graphene. We find that the electronic (quasiparticle) bandgap, a fundamental parameter for transport and optical phenomena, decreases by nearly one electronvolt when going from one layer to three due to interlayer coupling and screening effects. Our results paint a clear picture of the evolution of the electronic wave function hybridization in the valleys of both the valence and conduction bands as the number of layers is changed. This demonstrates the importance of layer number and electron-electron interactions on van der Waals heterostructures and helps to clarify how their electronic properties might be tuned in future 2D nanodevices. PMID:25775022

  2. Turbulence structures in a strongly decelerated boundary layer

    NASA Astrophysics Data System (ADS)

    Gungor, Ayse G.; Maciel, Yvan; Simens, Mark P.

    2014-11-01

    The characteristics of three-dimensional intense Reynolds shear stress structures (Qs) are presented from a direct numerical simulation of an adverse pressure gradient boundary layer at Reθ = 1500 -2175. The intense Q2 (ejections) and Q4 (sweeps) structures separate into two groups: wall-attached and wall-detached structures. In the region where turbulent activity is maximal, between 0 . 2 δ and 0 . 6 δ , 94 % of the structures are detached structures. In comparison to canonical wall flows, the large velocity defect turbulent boundary layers are less efficient in extracting turbulent energy from the mean flow. There is, furthermore, much less turbulence activity and less velocity coherence near the wall. Additionally, the wall-detached structures are more frequent and carry a much larger amount of Reynolds shear stress. Funded in part by ITU, NSERC of Canada, and Multiflow program of the ERC.

  3. Structure of Non-Equilibrium Adsorbed Polymer Layers

    NASA Astrophysics Data System (ADS)

    O'Shaughnessy, Ben; Vavylonis, Dimitrios

    2004-03-01

    Equilibrium polymer adsorption has been widely studied theoretically. Many experiments however implicate strong non-equilibrium effects for monomer sticking energies somewhat larger than kT, the most common case. The structure and slow dynamics in these layers is not understood. We analyze theoretically non-equilibrium layers from dilute solutions in the limit of irreversible monomer adsorption. We find the density profile ˜ z-4/3 and loop distribution ˜ s-11/5 of the resulting layer are no different to equilibrium. However, single chain statistics are radically different: the layer consists of a flat inner portion of fully collapsed chains plus an outer part whose chains make only fN surface contacts where N is chain length. The contact fractions f follow a broad distribution, P(f) ˜ f-4/5, consistent with experiment [H. M. Schneider et al, Langmuir 12, 994 (1996)], and the lateral size R of adsorbed chains is of order the bulk coil size, R ˜ N^3/5. For equilibrium layers, by contrast, P has a unique peak at a value of f of order unity, while R ˜ N^1/2 is significantly less. The relaxation of a non-equilibrium layer towards equilibrium thus entails chain shrinkage and tighter binding. We speculate that the observed decrease of bulk-layer chain exchange rates with increasing aging reflects these internal layer dynamics.

  4. Electric-field-induced structural changes in water confined between two graphene layers

    NASA Astrophysics Data System (ADS)

    Sobrino Fernández, Mario; Peeters, F. M.; Neek-Amal, M.

    2016-07-01

    An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.

  5. Controlling avalanche criticality in 2D nano arrays

    NASA Astrophysics Data System (ADS)

    Zohar, Y. C.; Yochelis, S.; Dahmen, K. A.; Jung, G.; Paltiel, Y.

    2013-05-01

    Many physical systems respond to slowly changing external force through avalanches spanning broad range of sizes. Some systems crackle even without apparent external force, such as bursts of neuronal activity or charge transfer avalanches in 2D molecular layers. Advanced development of theoretical models describing disorder-induced critical phenomena calls for experiments probing the dynamics upon tuneable disorder. Here we show that isomeric structural transitions in 2D organic self-assembled monolayer (SAM) exhibit critical dynamics with experimentally tuneable disorder. The system consists of field effect transistor coupled through SAM to illuminated semiconducting nanocrystals (NCs). Charges photoinduced in NCs are transferred through SAM to the transistor surface and modulate its conductivity. Avalanches of isomeric structural transitions are revealed by measuring the current noise I(t) of the transistor. Accumulated surface traps charges reduce dipole moments of the molecules, decrease their coupling, and thus decrease the critical disorder of the SAM enabling its tuning during experiments.

  6. Investigation of 2D and 3D electrospun scaffolds intended for tendon repair.

    PubMed

    Bosworth, L A; Alam, N; Wong, J K; Downes, S

    2013-06-01

    Two-dimensional (2D) electrospun fibre mats have been investigated as fibrous sheets intended as biomaterials scaffolds for tissue repair. It is recognised that tissues are three-dimensional (3D) structures and that optimisation of the fabrication process should include both 2D and 3D scaffolds. Understanding the relative merits of the architecture of 2D and 3D scaffolds for tendon repair is required. This study investigated three different electrospun scaffolds based on poly(ε-caprolactone) fibres intended for repair of injured tendons, referred to as; 2D random sheet, 2D aligned sheet and 3D bundles. 2D aligned fibres and 3D bundles mimicked the parallel arrangement of collagen fibres in natural tendon and 3D bundles further replicated the tertiary layer of a tendon's hierarchical configuration. 3D bundles demonstrated greatest tensile properties, being significantly stronger and stiffer than 2D aligned and 2D random fibres. All scaffolds supported adhesion and proliferation of tendon fibroblasts. Furthermore, 2D aligned sheets and 3D bundles allowed guidance of the cells into a parallel, longitudinal arrangement, which is similar to tendon cells in the native tissue. With their superior physical properties and ability to better replicate tendon tissue, the 3D electrospun scaffolds warrant greater investigation as synthetic grafts in tendon repair. PMID:23504088

  7. 3D printing of layered brain-like structures using peptide modified gellan gum substrates.

    PubMed

    Lozano, Rodrigo; Stevens, Leo; Thompson, Brianna C; Gilmore, Kerry J; Gorkin, Robert; Stewart, Elise M; in het Panhuis, Marc; Romero-Ortega, Mario; Wallace, Gordon G

    2015-10-01

    The brain is an enormously complex organ structured into various regions of layered tissue. Researchers have attempted to study the brain by modeling the architecture using two dimensional (2D) in vitro cell culturing methods. While those platforms attempt to mimic the in vivo environment, they do not truly resemble the three dimensional (3D) microstructure of neuronal tissues. Development of an accurate in vitro model of the brain remains a significant obstacle to our understanding of the functioning of the brain at the tissue or organ level. To address these obstacles, we demonstrate a new method to bioprint 3D brain-like structures consisting of discrete layers of primary neural cells encapsulated in hydrogels. Brain-like structures were constructed using a bio-ink consisting of a novel peptide-modified biopolymer, gellan gum-RGD (RGD-GG), combined with primary cortical neurons. The ink was optimized for a modified reactive printing process and developed for use in traditional cell culturing facilities without the need for extensive bioprinting equipment. Furthermore the peptide modification of the gellan gum hydrogel was found to have a profound positive effect on primary cell proliferation and network formation. The neural cell viability combined with the support of neural network formation demonstrated the cell supportive nature of the matrix. The facile ability to form discrete cell-containing layers validates the application of this novel printing technique to form complex, layered and viable 3D cell structures. These brain-like structures offer the opportunity to reproduce more accurate 3D in vitro microstructures with applications ranging from cell behavior studies to improving our understanding of brain injuries and neurodegenerative diseases. PMID:26231917

  8. On-line 1D and 2D porous layer open tubular/LC-ESI-MS using 10-microm-i.d. poly(styrene-divinylbenzene) columns for ultrasensitive proteomic analysis.

    PubMed

    Luo, Quanzhou; Yue, Guihua; Valaskovic, Gary A; Gu, Ye; Wu, Shiaw-Lin; Karger, Barry L

    2007-08-15

    Following on our recent work, on-line one-dimensional (1D) and two-dimensional (2D) porous layer open tubular/liquid chromatography-electrospray ionization-mass spectrometry (PLOT/LC-ESI-MS) platforms using 3.2 mx10 microm i.d. poly(styrene-divinylbenzene) (PS-DVB) PLOT columns have been developed to provide robust, high-performance, and ultrasensitive proteomic analysis. With the use of a PicoClear tee, the dead volume connection between a 50 microm i.d. PS-DVB monolithic micro-SPE column and the PLOT column was minimized. The micro-SPE/PLOT column assembly provided a separation performance similar to that obtained with direct injection onto the PLOT column at a mobile phase flow rate of 20 nL/min. The trace analysis potential of the platform was evaluated using an in-gel tryptic digest sample of a gel fraction (15-40 kDa) of a cervical cancer (SiHa) cell line. As an example of the sensitivity of the system, approximately 2.5 ng of protein in 2 microL of solution, an amount corresponding to 20 SiHa cells, was subjected to on-line micro-SPE-PLOT/LC-ESI-MS/MS analysis using a linear ion trap MS. A total of 237 peptides associated with 163 unique proteins were identified from a single analysis when using stringent criteria associated with a false positive rate of less than 1%. The number of identified peptides and proteins increased to 638 and 343, respectively, as the injection amount was raised to approximately 45 ng of protein, an amount corresponding to 350 SiHa cells. In comparison, only 338 peptides and 231 unique proteins were identified (false positive rate again less than 1%) from 750 ng of protein from the identical gel fraction, an amount corresponding to 6000 SiHa cells, using a typical 15 cmx75 microm i.d. packed capillary column. The greater sensitivity, higher recovery, and higher resolving power of the PLOT column resulted in the increased number of identifications from only approximately 5% of the injected sample amount. The resolving power of the

  9. Coherent X-ray radiation by relativistic electron in a structure “amorphous layer-vacuum-periodic layered medium”

    NASA Astrophysics Data System (ADS)

    Blazhevich, S. V.; Gladkikh, J. P.; Nemtsev, S. N.; Zagorodnyuk, R. A.; Noskov, A. V.

    2016-07-01

    The dynamic theory of coherent X-ray radiation by relativistic electron crossing a three-layer structure consisting of an amorphous substance layer, a layer of vacuum and a layer with artificial periodic structure has been developed. The process of radiation and propagation of X-ray waves in an artificial periodic structure have been considered based on two-wave approximation of dynamic diffraction theory in Laue scattering geometry.

  10. Proposal of interband tunneling structures with strained layers

    NASA Astrophysics Data System (ADS)

    Ru, Guoping; Li, Aizhen

    1994-09-01

    A type of interband tunneling structure with strained layers is proposed. In(x)Ga(1 - x)Sb/In(x)Al(1 - x)Sb/InAs/In(x)Al(1 - x)Sb/In(x)Ga(1 - x)Sb strained resonant interband tunneling structures are theoretically studied by calculating current-voltage characteristics using realistic band structure and making comparisons to analogous unstrained structures. The results show that the interband tunneling windows of strained structures can be expanded by the introduction of strain in the InAs quantum-well layer. With a wider interband tunneling window, the peak current density is enhanced due to the broader tunneling transmission spectrum and higher bias required for resonant interband tunneling. The peak current density is also examined as a function of InAs well width for different InAlSb barrier widths.

  11. Evolutionary geometry of Lagrangian structures in a transitional boundary layer

    NASA Astrophysics Data System (ADS)

    Zheng, Wenjie; Yang, Yue; Chen, Shiyi

    2016-03-01

    We report a geometric study of Lagrangian structures in a weakly compressible, spatially evolving transitional boundary layer at the Mach number 0.7. The Lagrangian structures in the transition process are extracted from the Lagrangian scalar field by a sliding window filter at a sequence of reference times. The multi-scale and multi-directional geometric analysis is applied to characterize the geometry of spatially evolving Lagrangian structures, including the averaged inclination and sweep angles at different scales ranging from one half of the boundary layer thickness to several viscous length scales. Here, the inclination angle is on the plane of the streamwise and wall-normal directions, and the sweep angle is on the plane of the streamwise and spanwise directions. In general, the averaged inclination angle is increased and the sweep angle is decreased with the reference time. The variation of the angles for large-scale structures is smaller than that for small-scale structures. Before the transition, the averaged inclination and sweep angles are only slightly altered for all the scales. As the transition occurs, averaged inclination angles increase and sweep angles decrease rapidly for small-scale structures. In the late transitional stage, the averaged inclination angle of small-scale structures with 30 viscous length scales is approximately 42°, and the averaged sweep angle in the logarithm law region is approximately 30°. Additionally, the geometry of Lagrangian structures in transitional boundary layer flow is compared with that in the fully developed turbulent channel flow.

  12. TEMPERATURE STRUCTURE OF PROTOPLANETARY DISKS UNDERGOING LAYERED ACCRETION

    SciTech Connect

    Lesniak, M. V.; Desch, S. J.

    2011-10-20

    We calculate the temperature structures of protoplanetary disks (PPDs) around T Tauri stars heated by both incident starlight and viscous dissipation. We present a new algorithm for calculating the temperatures in disks in hydrostatic and radiative equilibrium, based on Rybicki's method for iteratively calculating the vertical temperature structure within an annulus. At each iteration, the method solves for the temperature at all locations simultaneously, and converges rapidly even at high (>>10{sup 4}) optical depth. The method retains the full frequency dependence of the radiation field. We use this algorithm to study for the first time disks evolving via the magnetorotational instability. Because PPD midplanes are weakly ionized, this instability operates preferentially in their surface layers, and disks will undergo layered accretion. We find that the midplane temperatures T{sub mid} are strongly affected by the column density {Sigma}{sub a} of the active layers, even for fixed mass accretion rate M-dot . Models assuming uniform accretion predict midplane temperatures in the terrestrial planet forming region several x 10{sup 2} K higher than our layered accretion models do. For M-dot < 10{sup -7} M{sub sun} yr{sup -1} and the column densities {Sigma}{sub a} < 10 g cm{sup -2} associated with layered accretion, disk temperatures are indistinguishable from those of a passively heated disk. We find emergent spectra are insensitive to {Sigma}{sub a}, making it difficult to observationally identify disks undergoing layered versus uniform accretion.

  13. 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

  14. Structural templating of multiple polycrystalline layers in organic photovoltaic cells

    SciTech Connect

    Lassiter, Brian E; Lunt, Richard R; Renshaw, Kyle; Forrest, Stephen R.

    2010-09-01

    We demonstrate that organic photovoltaic cell performance is influenced by changes in the crystalline orientation of composite layer structures. A 1.5 nm thick self-organized, polycrystalline template layer of 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) orients subsequently deposited layers of a diindenoperylene exciton blocking layer, and the donor, copper phthalocyanine (CuPc). Control over the crystalline orientation of the CuPc leads to changes in its frontier energy levels, absorption coefficient, and surface morphology, resulting in an increase of power conversion efficiency at 1 sun from 1.42 ± 0.04% to 2.19 ± 0.05% for a planar heterojunction and from 1.89 ± 0.05% to 2.49 ± 0.03% for a planar-mixed heterojunction.

  15. Structural templating of multiple polycrystalline layers in organic photovoltaic cells.

    PubMed

    Lassiter, Brian E; Lunt, Richard R; Renshaw, C Kyle; Forrest, Stephen R

    2010-09-13

    We demonstrate that organic photovoltaic cell performance is influenced by changes in the crystalline orientation of composite layer structures. A 1.5 nm thick self-organized, polycrystalline template layer of 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) orients subsequently deposited layers of a diindenoperylene exciton blocking layer, and the donor, copper phthalocyanine (CuPc). Control over the crystalline orientation of the CuPc leads to changes in its frontier energy levels, absorption coefficient, and surface morphology, resulting in an increase of power conversion efficiency at 1 sun from 1.42 ± 0.04% to 2.19 ± 0.05% for a planar heterojunction and from 1.89 ± 0.05% to 2.49 ± 0.03% for a planar-mixed heterojunction. PMID:21165074

  16. The structure and evolution of boundary layers in stratified convection

    NASA Astrophysics Data System (ADS)

    Anders, Evan H.; Brown, Benjamin; Brandenburg, Axel; Rast, Mark

    2016-05-01

    Solar convection is highly stratified, and the density in the Sun increases by many orders of magnitude from the photosphere to the base of the convection zone. The photosphere is an important boundary layer, and interactions between the surface convection and deep convection may lie at the root of the solar convection conundrum, where observed large-scale velocities are much lower than predicted by full numerical simulations. Here, we study the structure and time evolution of boundary layers in numerical stratified convection. We study fully compressible convection within plane-parallel layers using the Dedalus pseudospectral framework. Within the context of polytropic stratification, we study flows from low (1e-3) to moderately high (0.1) Mach number, and at moderate to high Rayleigh number to study both laminar and turbulent convective transport. We aim to characterize the thickness and time variation of velocity and thermal (entropy) boundary layers at the top and bottom boundaries of the domain.

  17. Novel layer-by-layer structured nanofibrous mats coated by protein films for dermal regeneration.

    PubMed

    Xin, Shangjing; Li, Xueyong; Wang, Qun; Huang, Rong; Xu, Xiaoli; Lei, Zhanjun; Deng, Hongbing

    2014-05-01

    Layer-by-layer coating technique is effective in modifying the surface of nanofibrous mats, but overmuch film-coating makes the mats less porous to hardly suit the condition for tissue engineering. We developed novel nanofibrous mats layer-by-layer coated by silk fibroin and lysozyme on the cellulose electrospun template via electrostatic interaction. The film-coating assembled on the mats was not excessive because the charge of the proteins varied in the coating process due to different pH value. In addition, pure nature materials made the mats nontoxic, biodegradable and low-cost. The morphology and composition variation during layer-by-layer coating process was investigated and the results showed that the structure and thickness of film-coatings could be well-controlled. The antibacterial assay and in vitro cell experiments indicated that the mats could actively inhibit bacteria and exhibit excellent biocompatibility. In vivo implant assay further verified the mats cultured with human epidermal cells could promote wound healing and avoid wound infection. Therefore, these mats showed promising prospects when performed for dermal reconstruction. PMID:24734533

  18. 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.

  19. Ternary metal-rich sulfide with a layered structure

    DOEpatents

    Franzen, Hugo F.; Yao, Xiaoqiang

    1993-08-17

    A ternary Nb-Ta-S compound is provided having the atomic formula, Nb.sub.1.72 Ta.sub.3.28 S.sub.2, and exhibiting a layered structure in the sequence S-M3-M2-M1-M2-M3-S wherein S represents sulfur layers and M1, M2, and M3 represent Nb/Ta mixed metal layers. This sequence generates seven sheets stacked along the [001] direction of an approximate body centered cubic crystal structure with relatively weak sulfur-to-sulfur van der Waals type interactions between adjacent sulfur sheets and metal-to-metal bonding within and between adjacent mixed metal sheets.

  20. 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

  1. Internal structure of the Martian south polar layered deposits

    NASA Astrophysics Data System (ADS)

    Byrne, S.; Ivanov, A. B.

    2004-11-01

    We investigate the three-dimensional (3-D) stratigraphic structure of the south polar layered deposits (SPLD) on Mars. Prominent bench-forming layers exposed on SPLD scarps were observed and mapped in three dimensions using high-resolution topographic and imaging data sets. Using the 3-D location of exposures of one of these strata, we can accurately describe the shape of that layer using simple mathematical functions. Analysis of these functions and the surface topography can be used to reliably predict where on other scarps this layer is exposed. In general this bench-forming layer (and its surrounding strata) is not flat and is well approximated as a parabolic dome near the center of the SPLD. Its curvature indicates that when deposited it was draped over a topographic dome similar in size to that of the present day. The scarps in which this layer is exposed must have formed subsequently and have not been significantly modified by flow processes. The basement topography exercises some control over the shape of the interior strata in extreme cases. Our successful layer-fitting technique illustrates the regional uniformity in layer formation and the lack of major internal defects (such as faulting) within the SPLD. We have mapped exposures of what appear to be this layer in scarps farther from the center of the deposits. The position of these exposures can be used to modify the modeled parabolic shape at the periphery of the SPLD. These peripheral elevations provide constraints on the role of flow in the overall shaping of the SPLD.

  2. Morphological transitions of elastic domain structures in constrained layers

    NASA Astrophysics Data System (ADS)

    Slutsker, J.; Artemev, A.; Roytburd, A. L.

    2002-06-01

    The phase transformation in a constrained layer is the subject of this article. The formation and evolution of polydomain microstructure under external stress in the constrained layer are investigated by phase-field simulation and analytically using homogeneous approximation. As a result of simulation, it has been shown that the three-domain hierarchical structure can be formed in the epitaxial films. Under external stress there are two types of morphological transitions: from the three-domain structure to the two-domain one and from the hierarchical three-domain structure to the cellular three-domain structure. The results of phase-field simulation are compared with conclusions of homogenous theory and with available experimental data.

  3. Coherent structures in compressible free-shear-layer flows

    SciTech Connect

    Aeschliman, D.P.; Baty, R.S.; Kennedy, C.A.; Chen, J.H.

    1997-08-01

    Large scale coherent structures are intrinsic fluid mechanical characteristics of all free-shear flows, from incompressible to compressible, and laminar to fully turbulent. These quasi-periodic fluid structures, eddies of size comparable to the thickness of the shear layer, dominate the mixing process at the free-shear interface. As a result, large scale coherent structures greatly influence the operation and efficiency of many important commercial and defense technologies. Large scale coherent structures have been studied here in a research program that combines a synergistic blend of experiment, direct numerical simulation, and analysis. This report summarizes the work completed for this Sandia Laboratory-Directed Research and Development (LDRD) project.

  4. High {Tc} trilayer tunneling and Josephson junction structures made using atomic layer by layer growth

    SciTech Connect

    Eckstein, J.N.; Bozovic, I.; Virshup, G.F.

    1994-12-31

    Very precise artificial structuring of high {Tc} heterostructures is possible using atomic layer-by-layer molecular beam epitaxy (ALL-MBE). Cuprates are combined with other oxides, such as titanates, to make atomically precise heterostructures for studying transport and interfacial effects. Titanate slabs as thin as one unit cell thick can be grown without pinholes and provide tunneling barriers for c-axis transport. Single doped unit cells of BSCCO-2212 can also be used as barriers. These give SNS Josephson junctions at temperatures as high as 65 K. Since the crystallographic structure of the barrier is identical to the structure of the 2212 electrode material, it is easily possible to stack more than junction in close proximity. This results in phase-locked operation of two junctions together.

  5. The Mode Method as a Framework for Theoretical Studies of Ultrasonic Waves Diffraction in Non-homogeneous Layered Structures

    NASA Astrophysics Data System (ADS)

    Shkerdin, G.

    Fundamentals of the mode method including orthogonality conditions between different modes and derivations of coupled equations systems for unknown expansion coefficients are given in the paper for the case of 2D isotropic structures. Using the mode method, several concrete problems of ultrasonic waves diffraction in non-homogeneous layered structures are presented in the paper such as: Scholte-Stoneley wave excitation and conversion at the edge of a liquid loaded plate, interaction of Lamb waves with delaminations in plates coated by highly absorbing materials and nonlinear modulation of Lamb modes by clapping delaminations.

  6. Interfacial Atomic Structure of Twisted Few-Layer Graphene

    PubMed Central

    Ishikawa, Ryo; Lugg, Nathan R.; Inoue, Kazutoshi; Sawada, Hidetaka; Taniguchi, Takashi; Shibata, Naoya; Ikuhara, Yuichi

    2016-01-01

    A twist in bi- or few-layer graphene breaks the local symmetry, introducing a number of intriguing physical properties such as opening new bandgaps. Therefore, determining the twisted atomic structure is critical to understanding and controlling the functional properties of graphene. Combining low-angle annular dark-field electron microscopy with image simulations, we directly determine the atomic structure of twisted few-layer graphene in terms of a moiré superstructure which is parameterized by a single twist angle and lattice constant. This method is shown to be a powerful tool for accurately determining the atomic structure of two-dimensional materials such as graphene, even in the presence of experimental errors. Using coincidence-site-lattice and displacement-shift-complete theories, we show that the in-plane translation state between layers is not a significant structure parameter, explaining why the present method is adequate not only for bilayer graphene but also a few-layered twisted graphene. PMID:26888259

  7. Layered structures and nanosheets of pyrimidinethiolate coordination polymers.

    PubMed

    Beldon, P J; Tominaka, S; Singh, P; Saha Dasgupta, T; Bithell, E G; Cheetham, A K

    2014-04-18

    We report the synthesis, crystal structure and exfoliation of a new member of an important family of layered compounds: lamellar pyrimidinethiolate coordination polymers. Conductivity measurements and DFT calculations of iron(II) pyrimidine-2-thiolate show that this material and a related compound are insulators. PMID:24599380

  8. Using Layer-Cake Geology to Illustrate Structural Topographic Relationships.

    ERIC Educational Resources Information Center

    Wagner, John Robert

    1987-01-01

    Discusses some of the difficulties of visualizing underlying geologic structural patterns by using maps or wooden blocks. Suggests the use of a modified layer cake to show dipping beds, folds, faults and differential erosion, as well as the relationships of stream valleys to outcrop patterns. (TW)

  9. Interfacial Atomic Structure of Twisted Few-Layer Graphene.

    PubMed

    Ishikawa, Ryo; Lugg, Nathan R; Inoue, Kazutoshi; Sawada, Hidetaka; Taniguchi, Takashi; Shibata, Naoya; Ikuhara, Yuichi

    2016-01-01

    A twist in bi- or few-layer graphene breaks the local symmetry, introducing a number of intriguing physical properties such as opening new bandgaps. Therefore, determining the twisted atomic structure is critical to understanding and controlling the functional properties of graphene. Combining low-angle annular dark-field electron microscopy with image simulations, we directly determine the atomic structure of twisted few-layer graphene in terms of a moiré superstructure which is parameterized by a single twist angle and lattice constant. This method is shown to be a powerful tool for accurately determining the atomic structure of two-dimensional materials such as graphene, even in the presence of experimental errors. Using coincidence-site-lattice and displacement-shift-complete theories, we show that the in-plane translation state between layers is not a significant structure parameter, explaining why the present method is adequate not only for bilayer graphene but also a few-layered twisted graphene. PMID:26888259

  10. Nonlinear dynamics and collective excitations in layered superconducting structures

    NASA Astrophysics Data System (ADS)

    Zel'Tser, A. S.; Kivshar', Iu. S.; Soboleva, T. K.

    1991-06-01

    Nonlinear excitations in layered superconducting structures representing a system of interacting extended Josephson junctions are investigated theoretically. The possibility of the propagation of dynamic supersolitons, localized vortex lattice density excitations, in such a system is demonstrated. Particular attention is given to soliton excitations of two types: kinks and envelope solitons. The relaxation of dynamic kinks is investigated numerically.

  11. Solid chemistry of the Zn{sup II}/1,2,4-triazolate/anion system: Separation of 2D isoreticular layers tuned by the terminal counteranions X (X=Cl{sup -}, Br{sup -}, I{sup -}, SCN{sup -})

    SciTech Connect

    Chen Sanping; Sun Shu; Gao Shengli

    2008-12-15

    An array of 2D isoreticular layers, viz. [Zn(atrz)X]{sub {infinity}} (1.X; X=Cl{sup -}, Br{sup -}, I{sup -}; atrz=3-amino-1,2,4-triazole anion), [Zn{sub 4}(atrz){sub 4}(SCN){sub 4}.H{sub 2}O]{sub {infinity}} (1.SCN.H{sub 2}O) and [Zn(trz)X]{sub {infinity}} (2.X; X=Cl{sup -}, Br{sup -}, I{sup -}; trz=1,2,4-triazole anion), have been hydrothermally synthesized and structurally characterized. Compounds 1.X and 1.SCN.H{sub 2}O are constructed from binuclear planar Zn{sub 2}(atrz){sub 2} subunits and exhibit (4,4) topological network when the subunits are simplified as four-connected nodes. Based on changing the terminal counteranions X (X=Cl{sup -}, Br{sup -}, I{sup -}, SCN{sup -}), the average interlayer separations of 1.X and 1.SCN.H{sub 2}O are enlarged, which equal to 5.851, 6.153, 6.651 and 8.292 A, respectively. As a result, H{sub 2}O molecules reside in the spaces between two adjacent layers of 1.SCN.H{sub 2}O. 2 and 1 are the isomorphous structures. In common with 1, the interlayer separations of 2.X are widened with increasing the ion radius. Solid-state luminescence properties and thermogravimetric analyses of 1 and 2 were investigated, respectively. - Graphical Abstract: Based on employing the various terminal counteranions X (X=Cl{sup -}, Br{sup -}, I{sup -}, SCN{sup -}) the average interlayer separations of four 2D isoreticular layer compounds [Zn(atrz)X]{sub {infinity}} are gradually enlarged, which equal to 5.851, 6.153, 6.651 and 8.292 A, respectively. As a result, guest H{sub 2}O molecules reside in the space between two adjacent layers of [Zn{sub 4}(atrz){sub 4}(SCN){sub 4}.H{sub 2}O]{sub {infinity}}.

  12. High-throughput critical dimensions uniformity (CDU) measurement of two-dimensional (2D) structures using scanning electron microscope (SEM) systems

    NASA Astrophysics Data System (ADS)

    Fullam, Jennifer; Boye, Carol; Standaert, Theodorus; Gaudiello, John; Tomlinson, Derek; Xiao, Hong; Fang, Wei; Zhang, Xu; Wang, Fei; Ma, Long; Zhao, Yan; Jau, Jack

    2011-03-01

    In this paper, we tested a novel methodology of measuring critical dimension (CD) uniformity, or CDU, with electron beam (e-beam) hotspot inspection and measurement systems developed by Hermes Microvision, Inc. (HMI). The systems were used to take images of two-dimensional (2D) array patterns and measure CDU values in a custom designated fashion. Because this methodology combined imaging of scanning micro scope (SEM) and CD value averaging over a large array pattern of optical CD, or OCD, it can measure CDU of 2D arrays with high accuracy, high repeatability and high throughput.

  13. Tuning the magnetic anisotropy in single-layer crystal structures

    NASA Astrophysics Data System (ADS)

    Torun, E.; Sahin, H.; Bacaksiz, C.; Senger, R. T.; Peeters, F. M.

    2015-09-01

    The effect of an applied electric field and the effect of charging are investigated on the magnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that the magnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuning MA of these compounds. In addition, charging can rotate the easy-axis direction of Co-on-graphene and Os-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important.

  14. Multi-Layer Laminated Thin Films for Inflatable Structures

    NASA Technical Reports Server (NTRS)

    Yavrouian, Andre; Plett, Gary; Mannella, Jerami

    2005-01-01

    Special-purpose balloons and other inflatable structures would be constructed as flexible laminates of multiple thin polymeric films interspersed with layers of adhesive, according to a proposal. In the original intended application, the laminate would serve as the envelope of the Titan Aerobot a proposed robotic airship for exploring Titan (one of the moons of Saturn). Potential terrestrial applications for such flexible laminates could include blimps and sails. In the original application, the multi-layered laminate would contain six layers of 0.14-mil (0.0036-mm)-thick Mylar (or equivalent) polyethylene terephthalate film with a layer of adhesive between each layer of Mylar . The overall thickness and areal density of this laminate would be nearly the same as those of 1-mil (0.0254-mm)-thick monolayer polyethylene terephthalate sheet. However, the laminate would offer several advantages over the monolayer sheet, especially with respect to interrelated considerations of flexing properties, formation of pinholes, and difficulty or ease of handling, as discussed next. Most of the damage during flexing of the laminate would be localized in the outermost layers, where the radii of bending in a given bend would be the largest and, hence, the bending stress would be the greatest. The adverse effects of formation of pinholes would be nearly completely mitigated in the laminate because a pinhole in a given layer would not propagate to adjacent layers. Hence, the laminate would tend to remain effective as a barrier to retain gas. Similar arguments can be made regarding cracks: While a crack could form as a result of stress or a defect in the film material, a crack would not propagate into adjacent layers, and the adjacent layer(s) would even arrest propagation of the crack. In the case of the monolayer sheet, surface damage (scratches, dents, permanent folds, pinholes, and the like) caused by handling would constitute or give rise to defects that could propagate through

  15. Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting

    SciTech Connect

    Liu, Jian; Li, Xi-Bo; Wang, Da; Liu, Li-Min E-mail: limin.liu@csrc.ac.cn; Lau, Woon-Ming; Peng, Ping E-mail: limin.liu@csrc.ac.cn

    2014-02-07

    The family of bulk metal phosphorus trichalcogenides (APX{sub 3}, A = M{sup II}, M{sub 0.5}{sup I}M{sub 0.5}{sup III}; X = S, Se; M{sup I}, M{sup II}, and M{sup III} represent Group-I, Group-II, and Group-III metals, respectively) has attracted great attentions because such materials not only own magnetic and ferroelectric properties, but also exhibit excellent properties in hydrogen storage and lithium battery because of the layered structures. Many layered materials have been exfoliated into two-dimensional (2D) materials, and they show distinct electronic properties compared with their bulks. Here we present a systematical study of single-layer metal phosphorus trichalcogenides by density functional theory calculations. The results show that the single layer metal phosphorus trichalcogenides have very low formation energies, which indicates that the exfoliation of single layer APX{sub 3} should not be difficult. The family of single layer metal phosphorus trichalcogenides exhibits a large range of band gaps from 1.77 to 3.94 eV, and the electronic structures are greatly affected by the metal or the chalcogenide atoms. The calculated band edges of metal phosphorus trichalcogenides further reveal that single-layer ZnPSe{sub 3}, CdPSe{sub 3}, Ag{sub 0.5}Sc{sub 0.5}PSe{sub 3}, and Ag{sub 0.5}In{sub 0.5}PX{sub 3} (X = S and Se) have both suitable band gaps for visible-light driving and sufficient over-potentials for water splitting. More fascinatingly, single-layer Ag{sub 0.5}Sc{sub 0.5}PSe{sub 3} is a direct band gap semiconductor, and the calculated optical absorption further convinces that such materials own outstanding properties for light absorption. Such results demonstrate that the single layer metal phosphorus trichalcogenides own high stability, versatile electronic properties, and high optical absorption, thus such materials have great chances to be high efficient photocatalysts for water-splitting.

  16. Turbulent boundary-layer structure of flows over freshwater biofilms

    NASA Astrophysics Data System (ADS)

    Walker, J. M.; Sargison, J. E.; Henderson, A. D.

    2013-12-01

    The structure of the turbulent boundary-layer for flows over freshwater biofilms dominated by the diatom Tabellaria flocculosa was investigated. Biofilms were grown on large test plates under flow conditions in an Australian hydropower canal for periods up to 12 months. Velocity-profile measurements were obtained using LDV in a recirculating water tunnel for biofouled, smooth and artificially sandgrain roughened surfaces over a momentum thickness Reynolds number range of 3,000-8,000. Significant increases in skin friction coefficient of up to 160 % were measured over smooth-wall values. The effective roughnesses of the biofilms, k s, were significantly higher than their physical roughness measured using novel photogrammetry techniques and consisted of the physical roughness and a component due to the vibration of the biofilm mat. The biofilms displayed a k-type roughness function, and a logarithmic relationship was found between the roughness function and roughness Reynolds number based on the maximum peak-to-valley height of the biofilm, R t. The structure of the boundary layer adhered to Townsend's wall-similarity hypothesis even though the scale separation between the effective roughness height and the boundary-layer thickness was small. The biofouled velocity-defect profiles collapsed with smooth and sandgrain profiles in the outer region of the boundary layer. The Reynolds stresses and quadrant analysis also collapsed in the outer region of the boundary layer.

  17. Structure of reconnection boundary layers in incompressible MHD

    SciTech Connect

    Sonnerup, B.U.Oe.; Wang, D.J. )

    1987-08-01

    The incompressible MHD equations with nonvanishing viscosity and resistivity are simplified by use of the boundary layer approximation to describe the flow and magnetic field in the exit flow regions of magnetic field reconnection configurations when the reconnection rate is small. The conditions are derived under which self-similar solutions exist of the resulting boundary layer equations. For the case of zero viscosity and resistivity, the equations describing such self-similar layers are then solved in terms of quadratures, and the resulting flow and field configurations are described. Symmetric solutions, relevant, for example, to reconnection in the geomagnetic tail, as well as asymmetric solutions, relevant to reconnection at the earth's magnetopause, are found to exist. The nature of the external solutions to which the boundary layer solutions should be matched is discussed briefly, but the actual matching, which is to occur at Alfven-wave characteristic curves in the boundary layer solutions, is not carried out. Finally, it is argued that the solutions obtained may also be used to describe the structure of the intense vortex layers observed to occur at magnetic separatrices in computer simulations and in certain analytical models of the reconnection process.

  18. Mixing layers and coherent structures in vegetated aquatic flows

    NASA Astrophysics Data System (ADS)

    Ghisalberti, Marco; Nepf, Heidi M.

    2002-02-01

    To date, flow through submerged aquatic vegetation has largely been viewed as perturbed boundary layer flow, with vegetative drag treated as an extension of bed drag. However, recent studies of terrestrial canopies demonstrate that the flow structure within and just above an unconfined canopy more strongly resembles a mixing layer than a boundary layer. This paper presents laboratory measurements, obtained from a scaled seagrass model, that demonstrate the applicability of the mixing layer analogy to aquatic systems. Specifically, all vertical profiles of mean velocity contained an inflection point, which makes the flow susceptible to Kelvin-Helmholtz instability. This instability leads to the generation of large, coherent vortices within the mixing layer (observed in the model at frequencies between 0.01 and 0.11 Hz), which dominate the vertical transport of momentum through the layer. The downstream advection of these vortices is shown to cause the progressive, coherent waving of aquatic vegetation, known as the monami. When the monami is present, the turbulent vertical transport of momentum is enhanced, with turbulent stresses penetrating an additional 30% of the plant height into the canopy.

  19. In situ processing of silicon carbide layer structures

    SciTech Connect

    Padture, N.P.; Pender, D.C.; Wuttiphan, S.; Lawn, B.R.

    1995-11-01

    A novel route to low-cost processing of silicon carbide (SiC) layer structures is described. The processing involves pressureless liquid-phase cosintering of compacted powder layers of SiC, containing alumina (Al{sub 2}O{sub 3}) and yttria (Y{sub 2}O{sub 3}) sintering additives to yield a yttrium aluminum garnet (YAG) second phase. By adjusting the {beta}:{alpha} SiC phase ratios in the individual starting powders, alternate layers with distinctly different microstructures are produced: (i) homogeneous microstructures, with fine equiaxed SiC grains, designed for high strength; and (ii) heterogeneous microstructures with coarse and elongate SiC grains, designed for high toughness. By virtue of the common SiC and YAG phases, the interlayer interfaces are chemically compatible and strongly bonded. Exploratory Hertzian indentation tests across a bilayer interface confirm the capacity of the tough heterogeneous layer to inhibit potentially dangerous cracks propagating through the homogeneous layer. The potential for application of this novel processing approach to other layer architectures and other ceramic systems is considered.

  20. Structural evolution of platinum thin films grown by atomic layer deposition

    SciTech Connect

    Geyer, Scott M.; Methaapanon, Rungthiwa; Bent, Stacey; Johnson, Richard; Clemens, Bruce; Brennan, Sean; Toney, Mike F.

    2014-08-14

    The structural properties of Pt films grown by atomic layer deposition (ALD) are investigated with synchrotron based x-ray scattering and x-ray diffraction techniques. Using grazing incidence small angle scattering, we measure the lateral growth rate of the Pt islands to be 1.0 Å/cycle. High resolution x-ray diffraction reveals that the in-plane strain of the Pt lattice undergoes a transition from compressive strain to tensile strain when the individual islands coalescence into a continuous film. This transition to tensile strain is attributed to the lateral expansion that occurs when neighboring islands merge to reduce their surface energy. Using 2D grazing incidence x-ray diffraction, we show that the lattice orientation becomes more (111) oriented during deposition, with a sharp transition occurring during coalescence. Pt ALD performed at a lower deposition temperature (250 °C) is shown to result in significantly more randomly oriented grains.

  1. New coordination polymers from 1D chain, 2D layer to 3D framework constructed from 1,2-phenylenediacetic acid and 1,3-bis(4-pyridyl)propane flexible ligands

    NASA Astrophysics Data System (ADS)

    Xin, Ling-Yun; Liu, Guang-Zhen; Wang, Li-Ya

    2011-06-01

    The hydrothermal reactions of Cd, Zn, or Cu(II) acetate salts with H 2PHDA and BPP flexible ligands afford three new coordination polymers, including [Cd(PHDA)(BPP)(H 2O)] n(1), [Zn(PHDA)(BPP)] n(2), and [Cu 2(PHDA) 2(BPP)] n(3) (H 2PHDA=1,2-phenylenediacetic acid, BPP=1,3-bis(4-pyridyl)propane). The single-crystal X-ray diffractions reveal that all three complexes feature various metal carboxylate subunits extended further by the BPP ligands to form a diverse range of structures, displaying a remarked structural sensitivity to metal(II) cation. Complex 1 containing PHDA-bridged binuclear cadmium generates 1D double-stranded chain, complex 2 results in 2D→2D interpenetrated (4,4) grids, and complex 3 displays a 3D self-penetrated framework with 4 86 68 rob topology. In addition, fluorescent analyses show that both 1 and 2 exhibit intense blue-violet photoluminescence in the solid state.

  2. Stable single-layer honeycomblike structure of silica.

    PubMed

    Özçelik, V Ongun; Cahangirov, S; Ciraci, S

    2014-06-20

    Silica or SiO(2), the main constituent of Earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphitelike layered structure in 3D. Our theoretical analysis and numerical calculations from the first principles predict a single-layer honeycomblike allotrope, hα silica, which can be viewed to be derived from the oxidation of silicene and it has intriguing atomic structure with reentrant bond angles in hexagons. It is a wide band gap semiconductor, which attains remarkable electromechanical properties showing geometrical changes under an external electric field. In particular, it is an auxetic metamaterial with a negative Poisson's ratio and has a high piezoelectric coefficient. While it can form stable bilayer and multilayer structures, its nanoribbons can show metallic or semiconducting behavior depending on their chirality. Coverage of dangling Si orbitals by foreign adatoms can attribute new functionalities to hα silica. In particular, Si(2)O(5), where Si atoms are saturated by oxygen atoms from top and bottom sides alternatingly can undergo a structural transformation to make silicatene, another stable, single layer structure of silica. PMID:24996101

  3. Stable Single-Layer Honeycomblike Structure of Silica

    NASA Astrophysics Data System (ADS)

    Özçelik, V. Ongun; Cahangirov, S.; Ciraci, S.

    2014-06-01

    Silica or SiO2, the main constituent of Earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphitelike layered structure in 3D. Our theoretical analysis and numerical calculations from the first principles predict a single-layer honeycomblike allotrope, hα silica, which can be viewed to be derived from the oxidation of silicene and it has intriguing atomic structure with reentrant bond angles in hexagons. It is a wide band gap semiconductor, which attains remarkable electromechanical properties showing geometrical changes under an external electric field. In particular, it is an auxetic metamaterial with a negative Poisson's ratio and has a high piezoelectric coefficient. While it can form stable bilayer and multilayer structures, its nanoribbons can show metallic or semiconducting behavior depending on their chirality. Coverage of dangling Si orbitals by foreign adatoms can attribute new functionalities to hα silica. In particular, Si2O5, where Si atoms are saturated by oxygen atoms from top and bottom sides alternatingly can undergo a structural transformation to make silicatene, another stable, single layer structure of silica.

  4. A new family of 1D, 2D and 3D frameworks aggregated from Ni5, Ni4 and Ni7 building units: synthesis, structure, and magnetism.

    PubMed

    Liu, Ya-Hui; Lu, Li-Ping; Zhu, Miao-Li; Feng, Si-Si; Su, Feng

    2016-05-31

    Three new Ni(ii)-clusters based on a Y-shaped ligand (biphenyl-3,4',5-tricarboxylate, H3BPT), [Ni5(HBPT)4(OH)2(H2O)12]n (), [Ni4(BPT)2(OH)2(H2O)6]n·4nH2O (), and [Ni7(BPT)2(1,4-bib)2(OH)6(HCO2)2]n·3nH2O () (1,4-bib = 1,4-bi(1H-imidazol-1-yl)benzene), have been synthesized under solvothermal conditions. They were studied by infrared spectroscopy (IR), single crystal X-ray diffraction, thermogravimetric analysis (TGA), and magnetochemistry. The complexes contain low nuclear Ni-clusters as building units (BUs). Structurally, in , the cluster BUs of [Ni5(μ3-OH)2](8+) can be viewed as two reverse triangles sharing a common vertex, which are connected by the partially deprotonated μ2-η(1):η(1)-HBPT(2-) forming 1D chains. The BUs of [Ni4(μ3-OH)2](6+) clusters in can be considered as two reverse triangles sharing a common edge and extended by deprotonated μ6-η(1):η(1):η(1):η(1):η(2)-BPT(3-) constructing a 2D framework. The 3D framework of complex consists of a [Ni7(μ3-OH)4(R-COO)7(HCO2)3] cluster BUs with fully deprotonated μ5-η(1):η(1):η(1):η(1):η(1):η(1)-BPT(3-) and 1,4-bib ligands. In addition, TGA reveals that the complexes are stable in the range of 293-548 K. Magnetostructural analyses indicate ferromagnetic coupling of J1 = 1.85(3) and J2 = 2.25(4) cm(-1) in and J = 5.76(6) cm(-1) in , whereas magnetic parameters J1 = -2.64(3), J2 = -23.22(19) and J3 = 12.02(5) cm(-1) indicate an alternating magnetic chain (AF/F) in . PMID:27180871

  5. Optimization of SMA layers in composite structures to enhance damping

    NASA Astrophysics Data System (ADS)

    Haghdoust, P.; Cinquemani, S.; Lecis, N.; Bassani, P.

    2016-04-01

    The performance of lightweight structures can be severely affected by vibration. New design concepts leading to lightweight, slender structural components can increase the vulnerability of the components to failure due to excessive vibration. The intelligent approach to address the problem would be the use of materials which are more capable in dissipating the energy due to their high value of loss factor. Among the different materials available to achieve damping, much attention has been attached to the use of shape memory alloys (SMAs) because of their unique microstructure, leading to good damping capacity. This work describes the design and optimization of a hybrid layered composite structure for the passive suppression of flexural vibrations in slender and light structures. Embedding the SMA layers in composite structure allows to combine different properties: the lightness of the base composite (e.g. fiber glass), the mechanical strength of the insert of metallic material and the relevant damping properties of SMA, in the martensitic phase. In particular, we put our attention on embedding the CuZnAl in the form of thin sheet in a layered composite made by glass fiber reinforced epoxy. By appropriately positioning of the SMA sheets so that they are subjected to the maximum curvature, the damping of the hybrid system can be considerably enhanced. Accordingly analytical method for evaluating the energy dissipation of the thin sheets with different shapes and patterns is developed and is followed by a shape optimization based on genetic algorithm. Eventually different configurations of the hybrid beam structure with different patterns of SMA layer are proposed and compared in the term of damping capacity.

  6. Structural characterisation of a layered double hydroxide nanosheet

    NASA Astrophysics Data System (ADS)

    Funnell, Nicholas P.; Wang, Qiang; Connor, Leigh; Tucker, Matthew G.; O'Hare, Dermot; Goodwin, Andrew L.

    2014-06-01

    We report the atomic-scale structure of a Zn2Al-borate layered double hydroxide (LDH) nanosheet, as determined by reverse Monte Carlo (RMC) modelling of X-ray total scattering data. This study involves the extension of the RMC method to enable structural refinement of two-dimensional nanomaterials. The refined LDH models show the intra-layer geometry in this highly-exfoliated phase to be consistent with that observed in crystalline analogues, with the reciprocal-space scattering data suggesting a disordered arrangement of the Zn2+ and Al3+ cations within the nanosheet. The approach we develop is generalisable and so offers a method of characterising the structures of arbitrary nanosheet phases, including systems that support complex forms of disorder within the nanosheets themselves.We report the atomic-scale structure of a Zn2Al-borate layered double hydroxide (LDH) nanosheet, as determined by reverse Monte Carlo (RMC) modelling of X-ray total scattering data. This study involves the extension of the RMC method to enable structural refinement of two-dimensional nanomaterials. The refined LDH models show the intra-layer geometry in this highly-exfoliated phase to be consistent with that observed in crystalline analogues, with the reciprocal-space scattering data suggesting a disordered arrangement of the Zn2+ and Al3+ cations within the nanosheet. The approach we develop is generalisable and so offers a method of characterising the structures of arbitrary nanosheet phases, including systems that support complex forms of disorder within the nanosheets themselves. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr01265h

  7. Multi-functional layered structure having structural and radiation shielding attributes

    NASA Technical Reports Server (NTRS)

    Kaul, Raj K. (Inventor); Barghouty, Abdulnasser Fakhri (Inventor); Penn, Benjamin G. (Inventor); Hulcher, Anthony Bruce (Inventor)

    2010-01-01

    A cosmic and solar radiation shielding structure that also has structural attributes is comprised of three layers. The first layer is 30-42 percent by volume of ultra-high molecular weight (UHMW) polyethylene fibers, 18-30 percent by volume of graphite fibers, and a remaining percent by volume of an epoxy resin matrix. The second layer is approximately 68 percent by volume of UHMW polyethylene fibers and a remaining percent by volume of a polyethylene matrix. The third layer is a ceramic material.

  8. Fabrication of particular structures of hexagonal boron nitride and boron-carbon-nitrogen layers by anisotropic etching

    NASA Astrophysics Data System (ADS)

    Vishwakarma, Riteshkumar; Sharma, Subash; Shinde, Sachin M.; Sharma, Kamal P.; Thangaraja, Amutha; Kalita, Golap; Tanemura, Masaki

    2016-05-01

    Anisotropic etching of hexagonal boron nitride (h-BN) and boron-carbon-nitrogen (BCN) basal plane can be an exciting platform to develop well-defined structures with interesting properties. Here, we developed an etching process of atomically thin h-BN and BCN layers to fabricate nanoribbons (NRs) and other distinct structures by annealing in H2 and Ar gas mixture. BCN and h-BN films are grown on Cu foil by chemical vapor deposition (CVD) using solid camphor and ammonia borane as carbon, nitrogen and boron source, respectively. Formation of micron size well-defined etched holes and NRs are obtained in both h-BN and BCN layers by the post growth annealing process. The etching process of h-BN and BCN basal plane to fabricate NRs and other structures with pronounced edges can open up new possibilities in 2D hybrid materials.

  9. Crystallographic structure and superconductive properties of Nb-Ti films with an artificially layered structure

    SciTech Connect

    Sato, N. )

    1990-06-15

    Artificially layered niobium-titanium (Nb-Ti) films with various thickness ratios (3/1--1/3) and periodicities (2--100 A) are made in an argon or in a mixed argon/nitrogen atmosphere by a dc magnetron sputtering method. Films with small periodicities (less than 30 A) have an artificial superlattice structure (ASL) with crystallographic coherence between constituent layers, where Nb and Ti grow epitaxially on the closest planes. The crystallographic structures of films are bcc with the (110) plane parallel to the film for films with the same or a thicker Nb layer than a Ti layer, and hcp with the (001) plane parallel to the film for films with a thinner Nb layer than a Ti layer. Films with large periodicities have an artificial superstructure (ASS) with only periodic stacking of constituent layers. Films deposited in the Ar/N atmosphere also have the artificially layered structures of ASL or ASS. The artificially layered structure is thermally stable at temperatures up to 500 {degree}C. The superconducting properties of the films depend strongly on the periodicity and thickness ratio of Nb and Ti layers. The dependence of the transition temperature on the periodicity and thickness ratio is qualitatively explained by a proximity effect with a three-region model. Films with periodicities less than 20 A, composed of the same or a thicker Nb layer than a Ti layer, show high transition temperatures (above 9.3 K). The highest {ital T}{sub {ital c}} of about 13.6 K is obtained in the film composed of monatomic layers of constituents deposited in an Ar atmosphere including 30 vol % N.

  10. Microemulsions: Structures, surfactant layer properties and wetting transitions

    NASA Astrophysics Data System (ADS)

    Abillon, O.; Lee, L. T.; Langevin, D.; Wong, K.

    1991-03-01

    We review briefly the basic known features of microemulsion structures, emphasizing the importance of the surfactant layer bending elasticity. The results for water-alkane-nonionic-surfactant systems, confirming the close relationship between the maximum characteristic size in the microemulsion and the persistence length of the surfactant layer, are presented. We show that microemulsions are formed when the surfactant layer bending moduli are in a well defined range: if the bending modulus is too large, ordered lamellar phases are obtained, while if it is too small, the surfactant film cannot form, and the medium is a structureless molecular mixture. The evolution between microemulsions and molecular mixtures is continuous; its relationship with the wetting transition between the microemulsion and the two excess phases is discussed.

  11. Bound States in the Continuum in double layer structures

    PubMed Central

    Li, LiangSheng; Yin, Hongcheng

    2016-01-01

    We have theoretically investigated the reflectivity spectrums of single- and double-layer photonic crystal slabs and the dielectric multilayer stack. It is shown that light can be perfectly confined in a single-layer photonic crystal slab at a given incident angle by changing the thickness, permittivity or hole radius of the structure. With a tunable double-layer photonic crystal slab, we demonstrate that the occurrence of tunable bound states in the continuum is dependent on the spacing between two slabs. Moreover, by analytically investigating the Drude lossless multilayer stack model, the spacing dependence of bound states in the continuum is characterized as the phase matching condition that illuminates these states can occur at any nonzero incident angles by adjusting the spacing. PMID:27245435

  12. Bound States in the Continuum in double layer structures.

    PubMed

    Li, LiangSheng; Yin, Hongcheng

    2016-01-01

    We have theoretically investigated the reflectivity spectrums of single- and double-layer photonic crystal slabs and the dielectric multilayer stack. It is shown that light can be perfectly confined in a single-layer photonic crystal slab at a given incident angle by changing the thickness, permittivity or hole radius of the structure. With a tunable double-layer photonic crystal slab, we demonstrate that the occurrence of tunable bound states in the continuum is dependent on the spacing between two slabs. Moreover, by analytically investigating the Drude lossless multilayer stack model, the spacing dependence of bound states in the continuum is characterized as the phase matching condition that illuminates these states can occur at any nonzero incident angles by adjusting the spacing. PMID:27245435

  13. Bound States in the Continuum in double layer structures

    NASA Astrophysics Data System (ADS)

    Li, Liangsheng; Yin, Hongcheng

    2016-06-01

    We have theoretically investigated the reflectivity spectrums of single- and double-layer photonic crystal slabs and the dielectric multilayer stack. It is shown that light can be perfectly confined in a single-layer photonic crystal slab at a given incident angle by changing the thickness, permittivity or hole radius of the structure. With a tunable double-layer photonic crystal slab, we demonstrate that the occurrence of tunable bound states in the continuum is dependent on the spacing between two slabs. Moreover, by analytically investigating the Drude lossless multilayer stack model, the spacing dependence of bound states in the continuum is characterized as the phase matching condition that illuminates these states can occur at any nonzero incident angles by adjusting the spacing.

  14. Inertial solvation in femtosecond 2D spectra

    NASA Astrophysics Data System (ADS)

    Hybl, John; Albrecht Ferro, Allison; Farrow, Darcie; Jonas, David

    2001-03-01

    We have used 2D Fourier transform spectroscopy to investigate polar solvation. 2D spectroscopy can reveal molecular lineshapes beneath ensemble averaged spectra and freeze molecular motions to give an undistorted picture of the microscopic dynamics of polar solvation. The transition from "inhomogeneous" to "homogeneous" 2D spectra is governed by both vibrational relaxation and solvent motion. Therefore, the time dependence of the 2D spectrum directly reflects the total response of the solvent-solute system. IR144, a cyanine dye with a dipole moment change upon electronic excitation, was used to probe inertial solvation in methanol and propylene carbonate. Since the static Stokes' shift of IR144 in each of these solvents is similar, differences in the 2D spectra result from solvation dynamics. Initial results indicate that the larger propylene carbonate responds more slowly than methanol, but appear to be inconsistent with rotational estimates of the inertial response. To disentangle intra-molecular vibrations from solvent motion, the 2D spectra of IR144 will be compared to the time-dependent 2D spectra of the structurally related nonpolar cyanine dye HDITCP.

  15. 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.

  16. 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 photol