Colloidal thallium halide nanocrystals with reasonable luminescence, carrier mobility and diffusion length.

PubMed

Mir, Wasim J; Warankar, Avinash; Acharya, Ashutosh; Das, Shyamashis; Mandal, Pankaj; Nag, Angshuman

2017-06-01

Colloidal lead halide based perovskite nanocrystals (NCs) have been recently established as an interesting class of defect-tolerant NCs with potential for superior optoelectronic applications. The electronic band structure of thallium halides (TlX, where X = Br and I) show a strong resemblance to lead halide perovskites, where both Pb 2+ and Tl + exhibit a 6s 2 inert pair of electrons and strong spin-orbit coupling. Although the crystal structure of TlX is not perovskite, the similarities of its electronic structure with lead halide perovskites motivated us to prepare colloidal TlX NCs. These TlX NCs exhibit a wide bandgap (>2.5 eV or <500 nm) and the potential to exhibit a reduced density of deep defect states. Optical pump terahertz (THz) probe spectroscopy with excitation fluence in the range of 0.85-5.86 × 10 13 photons per cm 2 on NC films shows that the TlBr NCs possess high effective carrier mobility (∼220 to 329 cm 2 V -1 s -1 ), long diffusion length (∼0.77 to 0.98 μm), and reasonably high photoluminescence efficiency (∼10%). This combination of properties is remarkable compared to other wide-bandgap (>2.5 eV) semiconductor NCs, which suggests a reduction in the deep-defect states in the TlX NCs. Furthermore, the ultrafast carrier dynamics and temperature-dependent reversible structural phase transition together with its influence on the optical properties of the TlX NCs are studied.

Effect of Surface Hydration on Antifouling Properties of Mixed Charged Polymers.

PubMed

Leng, Chuan; Huang, Hao; Zhang, Kexin; Hung, Hsiang-Chieh; Xu, Yao; Li, Yaoxin; Jiang, Shaoyi; Chen, Zhan

2018-05-07

Interfacial water structure on a polymer surface in water (or surface hydration) is related to the antifouling activity of the polymer. Zwitterionic polymer materials exhibit excellent antifouling activity due to their strong surface hydration. It was proposed to replace zwitterionic polymers using mixed charged polymers because it is much easier to prepare mixed charged polymer samples with much lower costs. In this study, using sum frequency generation (SFG) vibrational spectroscopy, we investigated interfacial water structures on mixed charged polymer surfaces in water, and how such structures change while exposing to salt solutions and protein solutions. The 1:1 mixed charged polymer exhibits excellent antifouling property while other mixed charged polymers with different ratios of the positive/negative charges do not. It was found that on the 1:1 mixed charged polymer surface, SFG water signal is dominated by the contribution of the strongly hydrogen bonded water molecules, indicating strong hydration of the polymer surface. The responses of the 1:1 mixed charged polymer surface to salt solutions are similar to those of zwitterionic polymers. Interestingly, exposure to high concentrations of salt solutions leads to stronger hydration of the 1:1 mixed charged polymer surface after replacing the salt solution with water. Protein molecules do not substantially perturb the interfacial water structure on the 1:1 mixed charged polymer surface and do not adsorb to the surface, showing that this mixed charged polymer is an excellent antifouling material.

Preparation and Characterization of Surface Photocatalytic Activity with NiO/TiO₂ Nanocomposite Structure.

PubMed

Chen, Jian-Zhi; Chen, Tai-Hong; Lai, Li-Wen; Li, Pei-Yu; Liu, Hua-Wen; Hong, Yi-You; Liu, Day-Shan

2015-07-13

This study achieved a nanocomposite structure of nickel oxide (NiO)/titanium dioxide (TiO₂) heterojunction on a TiO₂ film surface. The photocatalytic activity of this structure evaluated by decomposing methylene blue (MB) solution was strongly correlated to the conductive behavior of the NiO film. A p -type NiO film of high concentration in contact with the native n -type TiO₂ film, which resulted in a strong inner electrical field to effectively separate the photogenerated electron-hole pairs, exhibited a much better photocatalytic activity than the controlled TiO₂ film. In addition, the photocatalytic activity of the NiO/TiO₂ nanocomposite structure was enhanced as the thickness of the p -NiO film decreased, which was beneficial for the migration of the photogenerated carriers to the structural surface.

Creep Deformation of Allvac 718Plus

DOE PAGES

Hayes, Robert W.; Unocic, Raymond R.; Nasrollahzadeh, Maryam

2014-11-11

The creep deformation behavior of Allvac 718Plus was studied over the temperature range 650° to 732°C at initial applied stress levels ranging from 517 to 655 MPa. Over the entire experimental temperature stress regime this alloy exhibits Class M type creep behavior with all creep curves exhibiting a decelerating strain rate with strain or time throughout primary creep. However, unlike pure metals or simple solid solution alloys this gamma prime strengthened superalloy does not exhibit steady state creep. Rather, primary creep is instantly followed by a long duration of accelerating strain rate with strain or time. These creep characteristics aremore » common amongst the gamma prime strengthened superalloys. Allvac 718Plus also exhibits a very high temperature dependence of creep rate. Detailed TEM examination of the deformation structures of selected creep samples reveals dislocation mechanisms similar to those found in high volume fraction gamma prime strengthened superalloys. Strong evidence of microtwinning is found in several of the deformation structures. The presence of microtwinning may account for the strong temperature dependence of creep rate observed in this alloy. In addition, due to the presence of Nb and thus, grain boundary delta phase, matrix dislocation activity which is not present in non Nb bearing superalloys occurs in this alloy. The creep characteristics and dislocation mechanisms are presented and discussed in detail.« less

New Peptides Isolated from Marine Cyanobacteria, an Overview over the Past Decade.

PubMed

Mi, Yue; Zhang, Jinrong; He, Shan; Yan, Xiaojun

2017-05-05

Marine cyanobacteria are significant sources of structurally diverse marine natural products with broad biological activities. In the past 10 years, excellent progress has been made in the discovery of marine cyanobacteria-derived peptides with diverse chemical structures. Most of these peptides exhibit strong pharmacological activities, such as neurotoxicity and cytotoxicity. In the present review, we summarized peptides isolated from marine cyanobacteria since 2007.

Synthesis and SARs of novel lincomycin derivatives Part 5: optimization of lincomycin analogs exhibiting potent antibacterial activities by chemical modification at the 6- and 7-positions.

PubMed

Wakiyama, Yoshinari; Kumura, Ko; Umemura, Eijiro; Masaki, Satomi; Ueda, Kazutaka; Sato, Yasuo; Hirai, Yoko; Hayashi, Yoshio; Ajito, Keiichi

2018-02-01

In order to modify lincomycin at the C-6 and C-7 positions, we prepared target molecules, which have substituted pipecolinic acid at the 6-amino group and a para-substituted phenylthio group at the C-7 position, in application of palladium-catalyzed cross-coupling as a key reaction. As the result of structure-activity relationship (SAR) studies at the 6-position, analogs possessing 4'-cis-(cyclopropylmethyl)piperidine showed significantly strong antibacterial activities against Streptococcus pneumoniae and Streptococcus pyogenes with an erm gene. On the basis of SAR, we further synthesized novel analogs possessing 4'-cis-(cyclopropylmethyl)piperidine by transformation of a C-7 substituent. Consequently, novel derivatives possessing a para-heteroaromatic-phenylthio group at the C-7 position exhibited significantly strong activities against S. pneumoniae and S. pyogenes with an erm gene even when compared with those of telithromycin. Finally, in vivo efficacy of selected two derivatives was evaluated in a rat pulmonary infection model with resistant S. pneumoniae with erm + mef genes. One of them exhibited strong and constant in vivo efficacy in this model, and both compounds showed strong in vivo efficacy against resistant S. pneumoniae with a mef gene.

Effects of surface morphology of ZnO seed layers on growth of ZnO nanostructures prepared by hydrothermal method and annealing.

PubMed

Yim, Kwang Gug; Kim, Min Su; Leem, Jae-Young

2013-05-01

ZnO nanostructures were grown on Si (111) substrates by a hydrothermal method. Prior to growing the ZnO nanostructures, ZnO seed layers with different post-heat temperatures were prepared by a spin-coating process. Then, the ZnO nanostructures were annealed at 500 degrees C for 20 min under an Ar atmosphere. Scanning electron microscopy (SEM), X-ray diffraction (XRD), and photoluminescence (PL) were carried out at room temperature (RT) to investigate the structural and optical properties of the as-grown and annealed ZnO nanostructures. The surface morphologies of the seed layers changed from a smooth surface to a mountain chain-like structure as the post-heating temperatures increased. The as-grown and annealed ZnO nanostructures exhibited a strong (002) diffraction peak. Compared to the as-grown ZnO nanostructures, the annealed ZnO nanostructures exhibited significantly strong enhancement in the PL intensity ratio by almost a factor of 2.

Magnetosonic shock wave in collisional pair-ion plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adak, Ashish, E-mail: ashish-adak@yahoo.com; Khan, Manoranjan, E-mail: mkhan.ju@gmail.com; Sikdar, Arnab, E-mail: arnabs.ju@gmail.com

2016-06-15

Nonlinear propagation of magnetosonic shock wave has been studied in collisional magnetized pair-ion plasma. The masses of both ions are same but the temperatures are slightly different. Two fluid model has been taken to describe the model. Two different modes of the magnetosonic wave have been obtained. The dynamics of the nonlinear magnetosonic wave is governed by the Korteweg-de Vries Burgers' equation. It has been shown that the ion-ion collision is the source of dissipation that causes the Burgers' term which is responsible for the shock structures in equal mass pair-ion plasma. The numerical investigations reveal that the magnetosonic wavemore » exhibits both oscillatory and monotonic shock structures depending on the strength of the dissipation. The nonlinear wave exhibited the oscillatory shock wave for strong magnetic field (weak dissipation) and monotonic shock wave for weak magnetic field (strong dissipation). The results have been discussed in the context of the fullerene pair-ion plasma experiments.« less

Ordered quasi-two-dimensional structure of nanoparticles in semiflexible ring polymer brushes under compression

NASA Astrophysics Data System (ADS)

Hua, Yunfeng; Deng, Zhenyu; Jiang, Yangwei; Zhang, Linxi

2017-06-01

Molecular dynamics simulations of a coarse-grained bead-spring model of ring polymer brushes under compression are presented. Flexible polymer brushes are always disordered during compression, whereas semiflexible polymer brushes tend to be ordered under sufficiently strong compression. Further, the polymer monomer density of the semiflexible polymer brush is very high near the brush surface, inducing a peak value of the free energy near the surface. Therefore, when nanoparticles are compressed in semiflexible ring polymer brushes, they tend to exhibit a closely packed single-layer structure between the brush surface and the impenetrable wall, and a quasi-two-dimensional ordered structure near the brush surface is formed under strong compression. These findings provide a new approach to designing responsive applications.

One-Dimensional Photonic Crystal Superprisms

NASA Technical Reports Server (NTRS)

Ting, David

2005-01-01

Theoretical calculations indicate that it should be possible for one-dimensional (1D) photonic crystals (see figure) to exhibit giant dispersions known as the superprism effect. Previously, three-dimensional (3D) photonic crystal superprisms have demonstrated strong wavelength dispersion - about 500 times that of conventional prisms and diffraction gratings. Unlike diffraction gratings, superprisms do not exhibit zero-order transmission or higher-order diffraction, thereby eliminating cross-talk problems. However, the fabrication of these 3D photonic crystals requires complex electron-beam substrate patterning and multilayer thin-film sputtering processes. The proposed 1D superprism is much simpler in structural complexity and, therefore, easier to design and fabricate. Like their 3D counterparts, the 1D superprisms can exhibit giant dispersions over small spectral bands that can be tailored by judicious structure design and tuned by varying incident beam direction. Potential applications include miniature gas-sensing devices.

Dynamics and control of diseases in networks with community structure.

PubMed

Salathé, Marcel; Jones, James H

2010-04-08

The dynamics of infectious diseases spread via direct person-to-person transmission (such as influenza, smallpox, HIV/AIDS, etc.) depends on the underlying host contact network. Human contact networks exhibit strong community structure. Understanding how such community structure affects epidemics may provide insights for preventing the spread of disease between communities by changing the structure of the contact network through pharmaceutical or non-pharmaceutical interventions. We use empirical and simulated networks to investigate the spread of disease in networks with community structure. We find that community structure has a major impact on disease dynamics, and we show that in networks with strong community structure, immunization interventions targeted at individuals bridging communities are more effective than those simply targeting highly connected individuals. Because the structure of relevant contact networks is generally not known, and vaccine supply is often limited, there is great need for efficient vaccination algorithms that do not require full knowledge of the network. We developed an algorithm that acts only on locally available network information and is able to quickly identify targets for successful immunization intervention. The algorithm generally outperforms existing algorithms when vaccine supply is limited, particularly in networks with strong community structure. Understanding the spread of infectious diseases and designing optimal control strategies is a major goal of public health. Social networks show marked patterns of community structure, and our results, based on empirical and simulated data, demonstrate that community structure strongly affects disease dynamics. These results have implications for the design of control strategies.

Swelling-Induced Folding in Confined Nanoscale Responsive Polymer Gels

DTIC Science & Technology

2010-03-16

transformations leading to micrometer scale lenticular surface structures due to strong shear forces at the filmsubstrate interface. The growth of the...observed here. To further understand the origin of the observed lenticular folding patterns, we considered how the con- ditions for buckling patterns in...periodic- ity of 900 nm) exhibited organized lenticular structures popping up from nanoimprinted film similar to that ob- served in a uniform flat

New Peptides Isolated from Marine Cyanobacteria, an Overview over the Past Decade

PubMed Central

Mi, Yue; Zhang, Jinrong; He, Shan; Yan, Xiaojun

2017-01-01

Marine cyanobacteria are significant sources of structurally diverse marine natural products with broad biological activities. In the past 10 years, excellent progress has been made in the discovery of marine cyanobacteria-derived peptides with diverse chemical structures. Most of these peptides exhibit strong pharmacological activities, such as neurotoxicity and cytotoxicity. In the present review, we summarized peptides isolated from marine cyanobacteria since 2007. PMID:28475149

Interference-Free and Interference-Dominated Photoionization: Synthesis of Ultrashort and Coherent Single-Electron Wave Packets

NASA Astrophysics Data System (ADS)

Cajiao Vélez, F.; Kamiński, J. Z.; Krajewska, K.

2018-04-01

Ionization of hydrogen-like ions driven by intense, short, and circularly-polarized laser pulses is considered under the scope of the relativistic strong-field approximation. We show that the energy spectra of photoelectrons can exhibit two types of structures, i.e., interference-dominated or interference-free ones. These structures are analyzed in connection to the time-dependent ponderomotive energy of electrons in the laser field. A possibility of synthesis of ultrashort single-electron pulses from those structures is also investigated.

On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

NASA Astrophysics Data System (ADS)

Gruner, S.; Marczinke, J.; Hennet, L.; Hoyer, W.; Cuello, G. J.

2009-09-01

The atomic structure of the liquid NiSi and NiSi2 alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study.

PubMed

Gruner, S; Marczinke, J; Hennet, L; Hoyer, W; Cuello, G J

2009-09-23

The atomic structure of the liquid NiSi and NiSi(2) alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

The influence of magnetic fields on the wake field and stopping power of an ion-beam pulse in plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Xiao-ying; Zhang, Ya-ling; Duan, Wen-shan

2015-09-15

We performed two-dimensional particle-in-cell simulations to investigate how a magnetic field affects the wake field and stopping power of an ion-beam pulse moving in plasmas. The corresponding density of plasma electrons is investigated. At a weak magnetic field, the wakes exhibit typical V-shaped cone structures. As the magnetic field strengthens, the wakes spread and lose their typical V-shaped structures. At a sufficiently strong magnetic field, the wakes exhibit conversed V-shaped structures. Additionally, strengthening the magnetic field reduces the stopping power in regions of low and high beam density. However, the influence of the magnetic field becomes complicated in regions ofmore » moderate beam density. The stopping power increases in a weak magnetic field, but it decreases in a strong magnetic field. At high beam density and moderate magnetic field, two low-density channels of plasma electrons appear on both sides of the incident beam pulse trajectory. This is because electrons near the beam pulses will be attracted and move along with the beam pulses, while other electrons nearby are restricted by the magnetic field and cannot fill the gap.« less

Origin of the 900 cm{sup −1} broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Hoozen, Brian L.; Petersen, Poul B.

2015-03-14

Medium and strong hydrogen bonds are common in biological systems. Here, they provide structural support and can act as proton transfer relays to drive electron and/or energy transfer. Infrared spectroscopy is a sensitive probe of molecular structure and hydrogen bond strength but strongly hydrogen-bonded structures often exhibit very broad and complex vibrational bands. As an example, strong hydrogen bonds between carboxylic acids and nitrogen-containing aromatic bases commonly display a 900 cm{sup −1} broad feature with a remarkable double-hump structure. Although previous studies have assigned this feature to the OH, the exact origin of the shape and width of this unusualmore » feature is not well understood. In this study, we present ab initio calculations of the contributions of the OH stretch and bend vibrational modes to the vibrational spectrum of strongly hydrogen-bonded heterodimers of carboxylic acids and nitrogen-containing aromatic bases, taking the 7-azaindole—acetic acid and pyridine—acetic acid dimers as examples. Our calculations take into account coupling between the OH stretch and bend modes as well as how both of these modes are affected by lower frequency dimer stretch modes, which modulate the distance between the monomers. Our calculations reproduce the broadness and the double-hump structure of the OH vibrational feature. Where the spectral broadness is primarily caused by the dimer stretch modes strongly modulating the frequency of the OH stretch mode, the double-hump structure results from a Fermi resonance between the out of the plane OH bend and the OH stretch modes.« less

Vibronic Wavepackets and Energy Transfer in Cryptophyte Light-Harvesting Complexes.

PubMed

Jumper, Chanelle C; van Stokkum, Ivo H M; Mirkovic, Tihana; Scholes, Gregory D

2018-06-21

Determining the key features of high-efficiency photosynthetic energy transfer remains an ongoing task. Recently, there has been evidence for the role of vibronic coherence in linking donor and acceptor states to redistribute oscillator strength for enhanced energy transfer. To gain further insights into the interplay between vibronic wavepackets and energy-transfer dynamics, we systematically compare four structurally related phycobiliproteins from cryptophyte algae by broad-band pump-probe spectroscopy and extend a parametric model based on global analysis to include vibrational wavepacket characterization. The four phycobiliproteins isolated from cryptophyte algae are two "open" structures and two "closed" structures. The closed structures exhibit strong exciton coupling in the central dimer. The dominant energy-transfer pathway occurs on the subpicosecond timescale across the largest energy gap in each of the proteins, from central to peripheral chromophores. All proteins exhibit a strong 1585 cm -1 coherent oscillation whose relative amplitude, a measure of vibronic intensity borrowing from resonance between donor and acceptor states, scales with both energy-transfer rates and damping rates. Central exciton splitting may aid in bringing the vibronically linked donor and acceptor states into better resonance resulting in the observed doubled rate in the closed structures. Several excited-state vibrational wavepackets persist on timescales relevant to energy transfer, highlighting the importance of further investigation of the interplay between electronic coupling and nuclear degrees of freedom in studies on high-efficiency photosynthesis.

River network architecture, genetic effective size and distributional patterns predict differences in genetic structure across species in a dryland stream fish community.

PubMed

Pilger, Tyler J; Gido, Keith B; Propst, David L; Whitney, James E; Turner, Thomas F

2017-05-01

Dendritic ecological network (DEN) architecture can be a strong predictor of spatial genetic patterns in theoretical and simulation studies. Yet, interspecific differences in dispersal capabilities and distribution within the network may equally affect species' genetic structuring. We characterized patterns of genetic variation from up to ten microsatellite loci for nine numerically dominant members of the upper Gila River fish community, New Mexico, USA. Using comparative landscape genetics, we evaluated the role of network architecture for structuring populations within species (pairwise F ST ) while explicitly accounting for intraspecific demographic influences on effective population size (N e ). Five species exhibited patterns of connectivity and/or genetic diversity gradients that were predicted by network structure. These species were generally considered to be small-bodied or habitat specialists. Spatial variation of N e was a strong predictor of pairwise F ST for two species, suggesting patterns of connectivity may also be influenced by genetic drift independent of network properties. Finally, two study species exhibited genetic patterns that were unexplained by network properties and appeared to be related to nonequilibrium processes. Properties of DENs shape community-wide genetic structure but effects are modified by intrinsic traits and nonequilibrium processes. Further theoretical development of the DEN framework should account for such cases. © 2017 John Wiley & Sons Ltd.

A Zero-Dimensional Organic Seesaw-Shaped Tin Bromide with Highly Efficient Strongly Stokes-Shifted Deep-Red Emission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Chenkun; Lin, Haoran; Shi, Hongliang

The synthesis and characterization is reported of (C 9NH 20) 2SnBr 4, a novel organic metal halide hybrid with a zero-dimensional (0D) structure, in which individual seesaw-shaped tin (II) bromide anions (SnBr 4 2-) are co-crystallized with 1-butyl-1-methylpyrrolidinium cations (C 9NH 20 +). Upon photoexcitation, the bulk crystals exhibit a highly efficient broadband deep-red emission peaked at 695 nm, with a large Stokes shift of 332 nm and a high quantum efficiency of around 46 %. Furthermore, the unique photophysical properties of this hybrid material are attributed to two major factors: 1) the 0D structure allowing the bulk crystals tomore » exhibit the intrinsic properties of individual SnBr 4 2- species, and 2) the seesaw structure then enables a pronounced excited state structural deformation as confirmed by density functional theory (DFT) calculations.« less

Photonic water dynamically responsive to external stimuli

PubMed Central

Sano, Koki; Kim, Youn Soo; Ishida, Yasuhiro; Ebina, Yasuo; Sasaki, Takayoshi; Hikima, Takaaki; Aida, Takuzo

2016-01-01

Fluids that contain ordered nanostructures with periodic distances in the visible-wavelength range, anomalously exhibit structural colours that can be rapidly modulated by external stimuli. Indeed, some fish can dynamically change colour by modulating the periodic distance of crystalline guanine sheets cofacially oriented in their fluid cytoplasm. Here we report that a dilute aqueous colloidal dispersion of negatively charged titanate nanosheets exhibits structural colours. In this ‘photonic water', the nanosheets spontaneously adopt a cofacial geometry with an ultralong periodic distance of up to 675 nm due to a strong electrostatic repulsion. Consequently, the photonic water can even reflect near-infrared light up to 1,750 nm. The structural colour becomes more vivid in a magnetic flux that induces monodomain structural ordering of the colloidal dispersion. The reflective colour of the photonic water can be modulated over the entire visible region in response to appropriate physical or chemical stimuli. PMID:27572806

Spectroscopy of Isolated Prebiotic Nucleobases

NASA Technical Reports Server (NTRS)

Svadlenak, Nathan; Callahan, Michael P.; Ligare, Marshall; Gulian, Lisa; Gengeliczki, Zsolt; Nachtigallova, Dana; Hobza, Pavel; deVries, Mattanjah

2011-01-01

We use multiphoton ionization and double resonance spectroscopy to study the excited state dynamics of biologically relevant molecules as well as prebiotic nucleobases, isolated in the gas phase. Molecules that are biologically relevant to life today tend to exhibit short excited state lifetimes compared to similar but non-biologically relevant analogs. The mechanism is internal conversion, which may help protect the biologically active molecules from UV damage. This process is governed by conical intersections that depend very strongly on molecular structure. Therefore we have studied purines and pyrimidines with systematic variations of structure, including substitutions, tautomeric forms, and cluster structures that represent different base pair binding motifs. These structural variations also include possible alternate base pairs that may shed light on prebiotic chemistry. With this in mind we have begun to probe the ultrafast dynamics of molecules that exhibit very short excited states and search for evidence of internal conversions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fu, Fang; Yao, Yuze; Wang, Haiyan

Rational and precise control of the structure and dimension of electrode materials is an efficient way to improve their electrochemical performance. In this work, solvothermal or co-precipitation method is used to synthesize lithium-rich layered oxide materials of Li1.2Mn0.56Co0.12Ni0.12O2 (LLO) with various morphologies and structures, including microspheres, microrods, nanoplates, and irregular nanoparticles. These materials exhibit strong structure- dependent electrochemical properties. The porous hierarchical structured LLO microrods exhibit the best performance, delivering a discharge capacity of 264.6 mAh g(-1) at 0.5 C with over 91% retention after 100 cycles. At a high rate of 5 C, a high discharge capacity of 173.6more » mAh g(-1) can be achieved. This work reveals the relationship between the morphologies and electrochemical properties of LLO cathode materials, and provides a feasible approach to fabricating robust and high-performance electrode materials for lithium-ion batteries.« less

Electro-osmosis of non-Newtonian fluids in porous media using lattice Poisson-Boltzmann method.

PubMed

Chen, Simeng; He, Xinting; Bertola, Volfango; Wang, Moran

2014-12-15

Electro-osmosis in porous media has many important applications in various areas such as oil and gas exploitation and biomedical detection. Very often, fluids relevant to these applications are non-Newtonian because of the shear-rate dependent viscosity. The purpose of this study was to investigate the behaviors and physical mechanism of electro-osmosis of non-Newtonian fluids in porous media. Model porous microstructures (granular, fibrous, and network) were created by a random generation-growth method. The nonlinear governing equations of electro-kinetic transport for a power-law fluid were solved by the lattice Poisson-Boltzmann method (LPBM). The model results indicate that: (i) the electro-osmosis of non-Newtonian fluids exhibits distinct nonlinear behaviors compared to that of Newtonian fluids; (ii) when the bulk ion concentration or zeta potential is high enough, shear-thinning fluids exhibit higher electro-osmotic permeability, while shear-thickening fluids lead to the higher electro-osmotic permeability for very low bulk ion concentration or zeta potential; (iii) the effect of the porous medium structure depends significantly on the constitutive parameters: for fluids with large constitutive coefficients strongly dependent on the power-law index, the network structure shows the highest electro-osmotic permeability while the granular structure exhibits the lowest permeability on the entire range of power law indices considered; when the dependence of the constitutive coefficient on the power law index is weaker, different behaviors can be observed especially in case of strong shear thinning. Copyright © 2014 Elsevier Inc. All rights reserved.

Field emission properties and strong localization effect in conduction mechanism of nanostructured perovskite LaNiO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamble, Ramesh B., E-mail: rbk.physics@coep.ac.in; Department of Physics, College of Engineering, Pune 411005, Maharashtra; Tanty, Narendra

2016-08-22

We report the potential field emission of highly conducting metallic perovskite lanthanum nickelate (LaNiO{sub 3}) from the nanostructured pyramidal and whisker shaped tips as electron emitters. Nano particles of lanthanum nickelate (LNO) were prepared by sol-gel route. Structural and morphological studies have been carried out. Field emission of LNO exhibited high emission current density, J = 3.37 mA/cm{sup 2} at a low threshold electric field, E{sub th} = 16.91 V/μm, obeying Fowler–Nordheim tunneling. The DC electrical resistivity exhibited upturn at 11.6 K indicating localization of electron at low temperature. Magnetoresistance measurement at different temperatures confirmed strong localization in nanostructured LNO obeying Anderson localization effect at low temperature.

Vapor-liquid coexistence of the Stockmayer fluid in nonuniform external fields.

PubMed

Samin, Sela; Tsori, Yoav; Holm, Christian

2013-05-01

We investigate the structure and phase behavior of the Stockmayer fluid in the presence of nonuniform electric fields using molecular simulation. We find that an initially homogeneous vapor phase undergoes a local phase separation in a nonuniform field due to the combined effect of the field gradient and the fluid vapor-liquid equilibrium. This results in a high-density fluid condensing in the strong field region. The system polarization exhibits a strong field dependence due to the fluid condensation.

Ne matrix spectra of the sym-C6Br3F3+ radical cation

USGS Publications Warehouse

Bondybey, V.E.; Sears, T.J.; Miller, T.A.; Vaughn, C.; English, J.H.; Shiley, R.S.

1981-01-01

The electronic absorption and laser excited, wavelength resolved fluorescence spectra of the title cation have been observed in solid Ne matrix and vibrationally analysed. The vibrational structure of the excited B2A2??? state shows close similarity to the parent compound. The X2E??? ground state structure is strongly perturbed and irregular owing to a large Jahn-Teller distortion. The data are analysed in terms of a recently developed, sophisticated multimode Jahn-Teller theoretical model. We have generated the sym-C6Br3F3+ cations in solid Ne matrix and obtained their wavelength resolved emission and absorption spectra. T ground electronic X2E??? state exhibits an irregular and strongly perturbed vibrational structure, which can be successfully modeled using sophisticated multimode Jahn-Teller theory. ?? 1981.

NLOphoric multichromophoric auxiliary methoxy aided triphenylamine D-π-A chromophores - Spectroscopic and computational studies

NASA Astrophysics Data System (ADS)

Erande, Yogesh; Kothavale, Shantaram; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, Isaac H.; Sekar, Nagaiyan

2017-11-01

Molecules containing methoxy supported triphenylamine as strong electron-donor and dicyanovinyl as electron-acceptor groups interacting via isophorone as a configurationally locked polyene π-conjugated bridge are studied for their nonlinear optical properties. The photophysical study of examined chromophores in non-polar and polar solvents suggest that they exhibit strong emission solvatochromism and significant charge transfer characteristics supported by Lippert-Mataga plots and Generalised Mulliken Hush analysis. Linear and nonlinear optical properties as well as electronic properties measured by spectroscopic methods and cyclic voltametry and supported by DFT calculation were used to elucidate the structure property relationships. All three chromophores exhibit very high thermal stabilities with the decomposition temperatures higher than 340°C. The vibrational motions play very important role in determining the overall NLO response styryl chromophores which was established by DFT study. Dye 3 with maximum nonlinear optical susceptibility among three D-π-A systems proves that the multibranched push-pull chromophores exhibit a higher third order nonlinear susceptibility and justifies the design strategy.

Synthesis of Novel Cellulose Carbamates Possessing Terminal Amino Groups and Their Bioactivity.

PubMed

Ganske, Kristin; Wiegand, Cornelia; Hipler, Uta-Christina; Heinze, Thomas

2016-03-01

Cellulose phenyl carbonates are an excellent platform to synthesize a broad variety of soluble and functional cellulose carbamates. In this study, the synthesis of cellulose carbamates with terminal amino groups, namely ω-aminoethylcellulose- and ω-aminoethyl-p-aminobenzyl-cellulose carbamate, is discussed. The products are well soluble and their structures can be clearly described by NMR spectroscopy. The cellulose carbamates exhibit a bactericide and fungicide activity in vitro. The ω-aminoethylcellulose carbamate possesses a strong activity against Candida albicans and Staphylococcus aureus (IC50 of 0.02 mg mL(-1) and 0.05 mg mL(-1)). The antimicrobial activity and cytotoxicity can be improved by p-amino-benzylamine (ABA) as an additional substituent. The mixed cellulose carbamate exhibits a high biocompatibility (LC50 of 3.18 mg mL(-1)) and forms films on cotton and PES, which exhibit a strong activity against S. aureus and Klebsiella pneumoniae. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Saikat; Bansal, Dipanshu; Delaire, Olivier; Perrodin, Didier; Bourret-Courchesne, Edith; Singh, David J.; Lindsay, Lucas

2017-09-01

Strongly anharmonic phonon properties of CuCl are investigated with inelastic neutron-scattering measurements and first-principles simulations. An unusual quasiparticle spectral peak emerges in the phonon density of states with increasing temperature, in both simulations and measurements, emanating from exceptionally strong coupling between conventional phonon modes. Associated with this strong anharmonicity, the lattice thermal conductivity of CuCl is extremely low and exhibits anomalous, nonmonotonic pressure dependence. We show how this behavior arises from the structure of the phonon dispersions augmenting the phase space available for anharmonic three-phonon scattering processes, and contrast this mechanism with common arguments based on negative Grüneisen parameters. These results demonstrate the importance of considering intrinsic phonon-dispersion structure toward understanding scattering processes and designing new ultralow thermal conductivity materials.

Percolative theories of strongly disordered ceramic high-temperature superconductors.

PubMed

Phillips, J C

2010-01-26

Optimally doped ceramic superconductors (cuprates, pnictides, etc.) exhibit transition temperatures T(c) much larger than strongly coupled metallic superconductors like Pb (T(c) = 7.2 K, E(g)/kT(c) = 4.5) and exhibit many universal features that appear to contradict the Bardeen, Cooper, and Schrieffer theory of superconductivity based on attractive electron-phonon pairing interactions. These complex materials are strongly disordered and contain several competing nanophases that cannot be described effectively by parameterized Hamiltonian models, yet their phase diagrams also exhibit many universal features in both the normal and superconductive states. Here we review the rapidly growing body of experimental results that suggest that these anomalously universal features are the result of marginal stabilities of the ceramic electronic and lattice structures. These dual marginal stabilities favor both electronic percolation of a dopant network and rigidity percolation of the deformed lattice network. This "double percolation" model has previously explained many features of the normal-state transport properties of these materials and is the only theory that has successfully predicted strict lowest upper bounds for T(c) in the cuprate and pnictide families. Here it is extended to include Coulomb correlations and percolative band narrowing, as well as an angular energy gap equation, which rationalizes angularly averaged gap/T(c) ratios, and shows that these are similar to those of conventional strongly coupled superconductors.

Flame Structure and Emissions of Strongly-Pulsed Turbulent Diffusion Flames with Swirl

NASA Astrophysics Data System (ADS)

Liao, Ying-Hao

This work studies the turbulent flame structure, the reaction-zone structure and the exhaust emissions of strongly-pulsed, non-premixed flames with co-flow swirl. The fuel injection is controlled by strongly-pulsing the fuel flow by a fast-response solenoid valve such that the fuel flow is completely shut off between pulses. This control strategy allows the fuel injection to be controlled over a wide range of operating conditions, allowing the flame structure to range from isolated fully-modulated puffs to interacting puffs to steady flames. The swirl level is controlled by varying the ratio of the volumetric flow rate of the tangential air to that of the axial air. For strongly-pulsed flames, both with and without swirl, the flame geometry is strongly impacted by the injection time. Flames appear to exhibit compact, puff-like structures for short injection times, while elongated flames, similar in behaviors to steady flames, occur for long injection times. The flames with swirl are found to be shorter for the same fuel injection conditions. The separation/interaction level between flame puffs in these flames is essentially governed by the jet-off time. The separation between flame puffs decreases as swirl is imposed, consistent with the decrease in flame puff celerity due to swirl. The decreased flame length and flame puff celerity are consistent with an increased rate of air entrainment due to swirl. The highest levels of CO emissions are generally found for compact, isolated flame puffs, consistent with the rapid quenching due to rapid dilution with excess air. The imposition of swirl generally results in a decrease in CO levels, suggesting more rapid and complete fuel/air mixing by imposing swirl in the co-flow stream. The levels of NO emissions for most cases are generally below the steady-flame value. The NO levels become comparable to the steady-flame value for sufficiently short jet-off time. The swirled co-flow air can, in some cases, increase the NO emissions. The elevated NO emissions are due to a longer combustion residence time due to the flow recirculation within the swirl-induced recirculation zone. The reaction zone structure, based on OH planar laser-induced fluorescence (PLIF) is broadly consistent with the observation of luminous flame structure for these types of flames. In many cases, the reaction zone exhibits discontinuities at the instantaneous flame tip in the early period of fuel injection. These discontinuities in the reaction zone likely result from the non-ignition of injected fuel, due to a relatively slower reaction rate in comparison with the mixing rate. The discontinuity in the OH zone is generally seen to diminish with increased swirl level. Statistics generated from the OH PLIF signals show that the reaction zone area generally increases with increased swirl level, consistent with a broader and more convoluted OH-zone structure for flames with swirl. The reaction zone area for swirled flames generally exhibits a higher degree of fluctuation, suggesting a relatively stronger impact of flow turbulence on the flame structure for flames with swirl.

Strong circular dichroism in a non-chiral metasurface based on an array of metallic V-shaped nanostructures

NASA Astrophysics Data System (ADS)

Ardakani, Abbas Ghasempour; Moradi, Khatereh

2018-02-01

In this paper, an extrinsic chiral metasurface based on a silver thin film containing a periodic array of V-shaped nanostructures is proposed. The proposed structure is normally and obliquely illuminated by right- and left-handed circularly polarized plane waves and the transmission through the structure is calculated using the frequency domain finite-integration technique. Our simulation results show that the designed metasurface exhibits strong circular dichroism (CD) in the transmission Δ = T_{RCP}- T_{LCP}=0.98 in the near-infrared region under oblique incidence. To our knowledge, this is one of highest CD effects that have been achieved so far in the single-layer metasurface based on metallic nanostructures. The physical mechanism for this strong CD effect is explained in terms of the current density distribution. Furthermore, the effects of change of the incident angle, the refractive index of surrounding medium and structure parameters, such as film thickness and lattice constants on CD spectrum, are investigated. In addition, the CD phenomenon in the structure is analyzed in other frequency regions.

Anomalous High-Energy Waterfall-Like Electronic Structure in 5 d Transition Metal Oxide Sr2IrO4 with a Strong Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Liu, Yan; Yu, Li; Jia, Xiaowen; Zhao, Jianzhou; Weng, Hongming; Peng, Yingying; Chen, Chaoyu; Xie, Zhuojin; Mou, Daixiang; He, Junfeng; Liu, Xu; Feng, Ya; Yi, Hemian; Zhao, Lin; Liu, Guodong; He, Shaolong; Dong, Xiaoli; Zhang, Jun; Xu, Zuyan; Chen, Chuangtian; Cao, Gang; Dai, Xi; Fang, Zhong; Zhou, X. J.

2015-08-01

The low energy electronic structure of Sr2IrO4 has been well studied and understood in terms of an effective Jeff = 1/2 Mott insulator model. However, little work has been done in studying its high energy electronic behaviors. Here we report a new observation of the anomalous high energy electronic structure in Sr2IrO4. By taking high-resolution angle-resolved photoemission measurements on Sr2IrO4 over a wide energy range, we have revealed for the first time that the high energy electronic structures show unusual nearly-vertical bands that extend over a large energy range. Such anomalous high energy behaviors resemble the high energy waterfall features observed in the cuprate superconductors. While strong electron correlation plays an important role in producing high energy waterfall features in the cuprate superconductors, the revelation of the high energy anomalies in Sr2IrO4, which exhibits strong spin-orbit coupling and a moderate electron correlation, points to an unknown and novel route in generating exotic electronic excitations.

Anomalous High-Energy Waterfall-Like Electronic Structure in 5 d Transition Metal Oxide Sr2IrO4 with a Strong Spin-Orbit Coupling.

PubMed

Liu, Yan; Yu, Li; Jia, Xiaowen; Zhao, Jianzhou; Weng, Hongming; Peng, Yingying; Chen, Chaoyu; Xie, Zhuojin; Mou, Daixiang; He, Junfeng; Liu, Xu; Feng, Ya; Yi, Hemian; Zhao, Lin; Liu, Guodong; He, Shaolong; Dong, Xiaoli; Zhang, Jun; Xu, Zuyan; Chen, Chuangtian; Cao, Gang; Dai, Xi; Fang, Zhong; Zhou, X J

2015-08-12

The low energy electronic structure of Sr2IrO4 has been well studied and understood in terms of an effective Jeff = 1/2 Mott insulator model. However, little work has been done in studying its high energy electronic behaviors. Here we report a new observation of the anomalous high energy electronic structure in Sr2IrO4. By taking high-resolution angle-resolved photoemission measurements on Sr2IrO4 over a wide energy range, we have revealed for the first time that the high energy electronic structures show unusual nearly-vertical bands that extend over a large energy range. Such anomalous high energy behaviors resemble the high energy waterfall features observed in the cuprate superconductors. While strong electron correlation plays an important role in producing high energy waterfall features in the cuprate superconductors, the revelation of the high energy anomalies in Sr2IrO4, which exhibits strong spin-orbit coupling and a moderate electron correlation, points to an unknown and novel route in generating exotic electronic excitations.

Superior Tensile Ductility in Bulk Metallic Glass with Gradient Amorphous Structure

PubMed Central

Wang, Q.; Yang, Y.; Jiang, H.; Liu, C. T.; Ruan, H. H.; Lu, J.

2014-01-01

Over centuries, structural glasses have been deemed as a strong yet inherently ‘brittle’ material due to their lack of tensile ductility. However, here we report bulk metallic glasses exhibiting both a high strength of ~2 GPa and an unprecedented tensile elongation of 2–4% at room temperature. Our experiments have demonstrated that intense structural evolution can be triggered in theses glasses by the carefully controlled surface mechanical attrition treatment, leading to the formation of gradient amorphous microstructures across the sample thickness. As a result, the engineered amorphous microstructures effectively promote multiple shear banding while delay cavitation in the bulk metallic glass, thus resulting in superior tensile ductility. The outcome of our research uncovers an unusual work-hardening mechanism in monolithic bulk metallic glasses and demonstrates a promising yet low-cost strategy suitable for producing large-sized, ultra-strong and stretchable structural glasses. PMID:24755683

Design of thin-film photonic crystal waveguides

NASA Astrophysics Data System (ADS)

Silvestre, E.; Pottage, J. M.; Russell, P. St. J.; Roberts, P. J.

2000-08-01

We present numerical designs for single-mode leak-free photonic crystal waveguides exhibiting strongly anisotropic spatial and temporal dispersion. These structures may be produced quite simply by drilling regular arrays of holes into thin films of high refractive index, and permit the realization of highly compact optical elements and wavelength division multiplexing devices.

Effect of Gd3+ Ions on the Thermal Behavior, Optical, Electrical and Magnetic Properties of PbS Thin Films

NASA Astrophysics Data System (ADS)

Ravishankar, S.; Balu, A. R.; Nagarethinam, V. S.

2018-02-01

This paper reports the effect of Gd doping concentration on the thermal behavior, structural, morphological, optical, electrical and magnetic properties of PbS thin films. Gd doping concentration in PbS was varied as 0 wt.%, 1 wt.%, 2 wt.%, 3 wt.% and 4 wt.%, respectively. Thermogravimetric-Differential Thermal Analysis curves confirm that both the undoped and doped films become well crystallized above 354°C and 342°C, respectively. X-ray diffraction studies confirm that all the films exhibit face-centered cubic crystal structure with a strong (2 0 0) preferential growth. Undoped films exhibit triangular-shaped grains which modify to small cuboids with Gd doping. Energy dispersive x-ray spectra confirm the presence of Gd in the doped films. Transmission electron microscopy images confirm the presence of nanosized grains for both the undoped and doped films. The doped films showed increased transparency and improved magnetic behaviour. The results obtained confirm that Gd3+, a rare earth ion, strongly influences the physical properties of PbS thin films to a large extent.

Weak-coupling superconductivity in a strongly correlated iron pnictide

PubMed Central

Charnukha, A.; Post, K. W.; Thirupathaiah, S.; Pröpper, D.; Wurmehl, S.; Roslova, M.; Morozov, I.; Büchner, B.; Yaresko, A. N.; Boris, A. V.; Borisenko, S. V.; Basov, D. N.

2016-01-01

Iron-based superconductors have been found to exhibit an intimate interplay of orbital, spin, and lattice degrees of freedom, dramatically affecting their low-energy electronic properties, including superconductivity. Albeit the precise pairing mechanism remains unidentified, several candidate interactions have been suggested to mediate the superconducting pairing, both in the orbital and in the spin channel. Here, we employ optical spectroscopy (OS), angle-resolved photoemission spectroscopy (ARPES), ab initio band-structure, and Eliashberg calculations to show that nearly optimally doped NaFe0.978Co0.022As exhibits some of the strongest orbitally selective electronic correlations in the family of iron pnictides. Unexpectedly, we find that the mass enhancement of itinerant charge carriers in the strongly correlated band is dramatically reduced near the Γ point and attribute this effect to orbital mixing induced by pronounced spin-orbit coupling. Embracing the true band structure allows us to describe all low-energy electronic properties obtained in our experiments with remarkable consistency and demonstrate that superconductivity in this material is rather weak and mediated by spin fluctuations. PMID:26729630

Relating dynamics of model unentangled, crystallizable polymeric liquids to their local structure

NASA Astrophysics Data System (ADS)

Nguyen, Hong T.; Hoy, Robert S.

We study the liquid-state dynamics of a recently developed, crystallizable bead-spring polymer model. The model possesses a single ground state (NCP, wherein monomers close-pack and chains are nematically aligned) for all finite bending stiffnesses kb, but the solid morphologies formed under cooling vary strongly with kb, varying from NCP to amorphous. We find that systems with kb producing amorphous order are good glass-formers exhibiting the classic Vogel-Fulcher slowdown with decreasing temperature T. In contrast, systems with kb producing crystalline solids exhibit a simpler dynamics when kb is small. Larger kb produce more complex dynamics, but these are associated with the existence of an intermediate nematic liquid rather than glassy slowdown. We relate these differences to local, cluster-level structure measured via TCC analyses. Formation propensities and lifetimes of various clusters (associated with amorphous or crystalline order) vary strongly with kb and T. We relate these differences to those measured by the self-intermediate scattering function and other macroscopic measures of dynamics. Our results should aid in understanding the competition between crystallization and glass-formation in synthetic polymers.

Topological Insulators in Ternary Compounds with a Honeycomb Lattice

NASA Astrophysics Data System (ADS)

Zhang, Hai-Jun; Chadov, Stanislav; Muchler, Lukas; Yan, Binghai; Qi, Xiao-Liang; Kübler, Jürgen; Zhang, Shou-Cheng; Felser, Claudia

2011-03-01

One of the most exciting subjects in solid state physics is a single layer of graphite which exhibits a variety of unconventional novel properties. The key feature of its electronic structure are linear dispersive bands which cross in a single point at the Fermi energy. This is so-called Dirac cone. The ternary compounds, such as LiAuSe and KHgSb with a honeycomb structure of their Au-Se and Hg-Sb layers feature band inversion very similar to HgTe which is a strong precondition for existence of the topological surface states. These materials exhibit the surface states formed by only a single Dirac cone at the G point together with the small direct band gap opened by a strong spin-orbit coupling (SOC) in the bulk. These materials are centro-symmetric, therefore, it is possible to determine the parity of their wave functions, and hence, their topological character. The work was supported by the supercomputing center at Stanford Institute Materials and Energy Science. The financial support of the DFG/ASPIMATT project (unit 1.2-A) is gratefully acknowledged.

Synthesis and enhanced electrochemical catalytic performance of monolayer WS2(1-x) Se2x with a tunable band gap.

PubMed

Fu, Qi; Yang, Lei; Wang, Wenhui; Han, Ali; Huang, Jian; Du, Pingwu; Fan, Zhiyong; Zhang, Jingyu; Xiang, Bin

2015-08-26

The first realization of a tunable band-gap in monolayer WS2(1-x) Se2x is demonstrated. The tuning of the bandgap exhibits a strong dependence of S and Se content, as proven by PL spectroscopy. Because of its remarkable electronic structure, monolayer WS2(1-x) Se2x exhibits novel electrochemical catalytic activity and offers long-term electrocatalytic stability for the hydrogen evolution reaction. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Many-body instabilities and mass generation in slow Dirac materials

NASA Astrophysics Data System (ADS)

Triola, Christopher; Zhu, Jian-Xin; Migliori, Albert; Balatsky, Alexander V.

2015-07-01

Some Kondo insulators are expected to possess topologically protected surface states with linear Dirac spectrum: the topological Kondo insulators. Because the bulk states of these systems typically have heavy effective electron masses, the surface states may exhibit extraordinarily small Fermi velocities that could force the effective fine structure constant of the surface states into the strong coupling regime. Using a tight-binding model, we study the many-body instabilities of these systems and identify regions of parameter space in which the system exhibits spin density wave and charge density wave order.

Chloroplast thylakoid structure in evergreen leaves employing strong thermal energy dissipation.

PubMed

Demmig-Adams, Barbara; Muller, Onno; Stewart, Jared J; Cohu, Christopher M; Adams, William W

2015-11-01

In nature, photosynthetic organisms cope with highly variable light environments--intensities varying over orders of magnitudes as well as rapid fluctuations over seconds-to-minutes--by alternating between (a) highly effective absorption and photochemical conversion of light levels limiting to photosynthesis and (b) powerful photoprotective thermal dissipation of potentially damaging light levels exceeding those that can be utilized in photosynthesis. Adjustments of the photosynthetic apparatus to changes in light environment involve biophysical, biochemical, and structural adjustments. We used electron micrographs to assess overall thylakoid grana structure in evergreen species that exhibit much stronger maximal levels of thermal energy dissipation than the more commonly studied annual species. Our findings indicate an association between partial or complete unstacking of thylakoid grana structure and strong reversible thermal energy dissipation that, in contrast to what has been reported for annual species with much lower maximal levels of energy dissipation, is similar to what is seen under photoinhibitory conditions. For a tropical evergreen with tall grana stacks, a loosening, or vertical unstacking, of grana was seen in sun-grown plants exhibiting pronounced pH-dependent, rapidly reversible thermal energy dissipation as well as for sudden low-to-high-light transfer of shade-grown plants that responded with photoinhibition, characterized by strong dark-sustained, pH-independent thermal energy dissipation and photosystem II (PSII) inactivation. On the other hand, full-sun exposed subalpine confers with rather short grana stacks transitioned from autumn to winter via conversion of most thylakoids from granal to stromal lamellae concomitant with photoinhibitory photosynthetic inactivation and sustained thermal energy dissipation. We propose that these two types of changes (partial or complete unstacking of grana) in thylakoid arrangement are both associated with the strong non-photochemical quenching (NPQ) of chlorophyll fluorescence (a measure of photoprotective thermal energy dissipation) unique to evergreen species rather than with PSII inactivation per se. Copyright © 2015 Elsevier B.V. All rights reserved.

Unveiling the Role of the Magnetic Field at the Smallest Scales of Star Formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hull, Charles L. H.; Mocz, Philip; Burkhart, Blakesley

We report Atacama Large Millimeter/submillimeter Array (ALMA) observations of polarized dust emission from the protostellar source Ser-emb 8 at a linear resolution of 140 au. Assuming models of dust-grain alignment hold, the observed polarization pattern gives a projected view of the magnetic field structure in this source. Contrary to expectations based on models of strongly magnetized star formation, the magnetic field in Ser-emb 8 does not exhibit an hourglass morphology. Combining the new ALMA data with previous observational studies, we can connect magnetic field structure from protostellar core (∼80,000 au) to disk (∼100 au) scales. We compare our observations withmore » four magnetohydrodynamic gravo-turbulence simulations made with the AREPO code that have initial conditions ranging from super-Alfvénic (weakly magnetized) to sub-Alfvénic (strongly magnetized). These simulations achieve the spatial dynamic range necessary to resolve the collapse of protostars from the parsec scale of star-forming clouds down to the ∼100 au scale probed by ALMA. Only in the very strongly magnetized simulation do we see both the preservation of the field direction from cloud to disk scales and an hourglass-shaped field at <1000 au scales. We conduct an analysis of the relative orientation of the magnetic field and the density structure in both the Ser-emb 8 ALMA observations and the synthetic observations of the four AREPO simulations. We conclude that the Ser-emb 8 data are most similar to the weakly magnetized simulations, which exhibit random alignment, in contrast to the strongly magnetized simulation, where the magnetic field plays a role in shaping the density structure in the source. In the weak-field case, it is turbulence—not the magnetic field—that shapes the material that forms the protostar, highlighting the dominant role that turbulence can play across many orders of magnitude in spatial scale.« less

High pressure hydrogen stabilised by quantum nuclear motion

NASA Astrophysics Data System (ADS)

Needs, Richard; Monserrat, Bartomeu; Pickard, Chris

Hydrogen under extreme pressures is of fundamental interest, as it might exhibit exotic physical phenomena, and of practical interest, as it is a major component of many astrophysical objects. Structure searches have been successful at identifying promising candidates for the known phases of high pressure hydrogen. However, these searches have so far been restricted to the location of minima of the potential energy landscape. In this talk, we will describe a new structure searching method, ``saddle-point ab initio random structure searching'' (sp-AIRSS), that allows us to identify structures associated with saddle points of the potential energy landscape. Using sp-AIRSS, we find two new high-pressure hydrogen structures that exhibit a harmonic dynamical instability, but quantum and thermal anharmonic motion render them dynamically stable. These structures are formed by mixed layers of strongly and softly bound hydrogen molecules, and become thermodynamically competitive at the highest pressures reached in experiment. The experimental implications of these new structures will also be discussed. BM is supported by Robinson College, Cambridge, and the Cambridge Philosophical Society. RJN and CJP are supported by the Engineering and Physical Sciences Research Council (EPSRC) of the UK.

Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ong, Mitchell T.; Bhatia, Harsh; Gyulassy, Attila G.

Li-ion battery performance is strongly influenced by ionic conductivity, which depends on the mobility of the Li ions in solution, and is related to their solvation structure. In this work, we have performed first-principles molecular dynamics (FPMD) simulations of a LiPF6 salt solvated in different Li-ion battery organic electrolytes. We employ an analytical method using relative angles from successive time intervals to characterize complex ionic motion in multiple dimensions from our FPMD simulations. We find different characteristics of ionic motion on different time scales. We find that the Li ion exhibits a strong caging effect due to its strong solvationmore » structure, while the counterion, PF6– undergoes more Brownian-like motion. Lastly, our results show that ionic motion can be far from purely diffusive and provide a quantitative characterization of the microscopic motion of ions over different time scales.« less

Strong coupling and stimulated emission in single parabolic quantum well microcavity for terahertz cascade

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tzimis, A.; Savvidis, P. G.; Institute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, 71110 Heraklion, Crete

2015-09-07

We report observation of strong light-matter coupling in an AlGaAs microcavity (MC) with an embedded single parabolic quantum well. The parabolic potential is achieved by varying aluminum concentration along the growth direction providing equally spaced energy levels, as confirmed by Brewster angle reflectivity from a reference sample without MC. It acts as an active region of the structure which potentially allows cascaded emission of terahertz (THz) light. Spectrally and time resolved pump-probe spectroscopy reveals characteristic quantum beats whose frequencies range from 0.9 to 4.5 THz, corresponding to energy separation between relevant excitonic levels. The structure exhibits strong stimulated nonlinear emissionmore » with simultaneous transition to weak coupling regime. The present study highlights the potential of such devices for creating cascaded relaxation of bosons, which could be utilized for THz emission.« less

Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes

DOE PAGES

Ong, Mitchell T.; Bhatia, Harsh; Gyulassy, Attila G.; ...

2017-03-06

Li-ion battery performance is strongly influenced by ionic conductivity, which depends on the mobility of the Li ions in solution, and is related to their solvation structure. In this work, we have performed first-principles molecular dynamics (FPMD) simulations of a LiPF6 salt solvated in different Li-ion battery organic electrolytes. We employ an analytical method using relative angles from successive time intervals to characterize complex ionic motion in multiple dimensions from our FPMD simulations. We find different characteristics of ionic motion on different time scales. We find that the Li ion exhibits a strong caging effect due to its strong solvationmore » structure, while the counterion, PF6– undergoes more Brownian-like motion. Lastly, our results show that ionic motion can be far from purely diffusive and provide a quantitative characterization of the microscopic motion of ions over different time scales.« less

Time-dependent local and average structural evolution of δ-phase 239Pu-Ga alloys

DOE PAGES

Smith, Alice I.; Page, Katharine L.; Siewenie, Joan E.; ...

2016-08-05

Here, plutonium metal is a very unusual element, exhibiting six allotropes at ambient pressure, between room temperature and its melting point, a complicated phase diagram, and a complex electronic structure. Many phases of plutonium metal are unstable with changes in temperature, pressure, chemical additions, or time. This strongly affects structure and properties, and becomes of high importance, particularly when considering effects on structural integrity over long periods of time [1]. This paper presents a time-dependent neutron total scattering study of the local and average structure of naturally aging δ-phase 239Pu-Ga alloys, together with preliminary results on neutron tomography characterization.

Ordered structures in rotating ultracold Bose gases

NASA Astrophysics Data System (ADS)

Barberán, N.; Lewenstein, M.; Osterloh, K.; Dagnino, D.

2006-06-01

Two-dimentional systems of trapped samples of few cold bosonic atoms submitted to strong rotation around the perpendicular axis may be realized in optical lattices and microtraps. We investigate theoretically the evolution of ground state structures of such systems as the rotational frequency Ω increases. Various kinds of ordered structures are observed. In some cases, hidden interference patterns exhibit themselves only in the pair correlation function; in some other cases explicit broken-symmetry structures appear that modulate the density. For N<10 atoms, the standard scenario, valid for large sytems is absent, and is only gradually recovered as N increases. On the one hand, the Laughlin state in the strong rotational regime contains ordered structures much more similar to a Wigner molecule than to a fermionic quantum liquid. On the other hand, in the weak rotational regime, the possibility to obtain equilibrium states, whose density reveals an array of vortices, is restricted to the vicinity of some critical values of the rotational frequency Ω .

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sturza, Mihai; Allred, Jared M.; Malliakas, Christos D.

Effecting and controlling ferromagnetic-like properties hi senticonductors has proven to be a complex problem, especially when approaching room temperature. Here, we demonstrate the important role of defects in the magnetic properties of semiconductors by reporting the structures and properties of the iron chalcogenides (BaF)(2)Fe2-x Q(3) (Q= S, Se), which exhibit anomalous Magnetic properties that are correlated' with detects in the Fe-sublattice, The compounds form in both long-range ordered and disordered polytypes of a new structure typified by the alternate stacking of fluorite (BaF)(2)(2+) and (Fe(2-x)Q(3))(2-) layers. The latter layers exhibit an ordered array of strong Pe-Pe dimers in edge-Sharing tetrahedra.more » Given the strong Fe-Fe interaction, it is expected that the Fe-Fe dimer is,antiferromagnetically coupled, yet crystals exhibit a Weak ferromagnetic moment that orders at relatively-high temperature: below 280-315 K and 240275 K for the sulfide and selenide analogues, respectively. This transition temperature positively correlates with the concentration of defect in the Fe-sublattice, as determined by single-crystal X-ray diffraction. Our results indicate that internal defects in Fe(2-x)Q(3) layers play an important role in dictating the magnetic properties of newly discovered (BaF)2Fe(2),Q-3, (Q= 5-, Se), which can yield switchable ferromagnetically ordered mother-its at or above room temperature.« less

Lack of quantum confinement in Ga2O3 nanolayers

NASA Astrophysics Data System (ADS)

Peelaers, Hartwin; Van de Walle, Chris G.

2017-08-01

β -Ga2Ox3 is a wide-band-gap semiconductor with promising applications in transparent electronics and in power devices. β -Ga2O3 has monoclinic crystal symmetry and does not display a layered structured characteristic of 2D materials in the bulk; nevertheless, monolayer-thin Ga2O3 layers can be created. We used first-principles techniques to investigate the structural and electronic properties of these nanolayers. Surprisingly, freestanding films do not exhibit any signs of quantum confinement and exhibit the same electronic structure as bulk material. A detailed examination reveals that this can be attributed to the presence of states that are strongly confined near the surface. When the Ga2O3 layers are embedded in a wider band-gap material such as Al2O3 , the expected effects of quantum confinement can be observed. The effective mass of electrons in all the nanolayers is small, indicating promising device applications.

Thiazoloisoindigo: a Building Block that Merges the Merits of Thienoisoindigo and Diazaisoindigo for Conjugated Polymers.

PubMed

Wan, Xiaobo; Li, Chenchen; Wang, Xiao; Hio-Ieng, Un; Peng, Jiawei; Lan, Zhenggang; Cai, Mian; Pei, Jian; Wang, Jieyu

2018-04-24

Thiazoloisoindigo, a novel structural variation of isoindigo, is for the first time utilized to synthesize conjugated polymers. Polymer based on thiazoloisoindigo merges the advantages of the one based on thienoisoindigo and diazaisoindigo: It not only exhibits a greatly red shifted UV-vis absorption to the near-infrared region due to its strong tendency to form quinoidal structures, similar to that based on thienoisoindigo, but also shows excellent ambipolar mobility (hole 3.93 and electron 1.07 cm2 V-1 s-1, respectively) in organic field-effect transistors (OFETs), superior than that based on diazaisoindigo, showing the strong electron-withdrawing capability of thiazoloisoindigo. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optimally designed gold nanorattles with strong built-in hotspots and weak polarization dependence

NASA Astrophysics Data System (ADS)

Zhang, Xuemin; Wang, Tieqiang; Li, Yunong; Fu, Yu; Guo, Lei

2017-12-01

Localized electromagnetic fields generated by interparticle plasmon coupling suffer greatly from nonreproducibility because they are extremely sensitive to the nanoparticle aggregation status and the incident polarization. Here, we synthesize gold nanorattles that exhibit inherent aggregation-insensitive hotspots due to the intraparticle core-shell plasmon coupling, and investigate the structural effect on the intraparticle coupling strength and its polarization dependence. Through optimizing the structural parameters, we successfully synthesize gold nanorattles with strong built-in hotspots and weak polarization dependence. These aggregation-insensitive and weakly polarization-dependent hotspots make the Raman enhancement from nanorattle aggregates show an unusual weak dependence on the particle aggregation status, which therefore affords the opportunity to fabricate uniform and reproducible surface enhanced Raman scattering substrates.

Structural characterization combined with the first principles simulations of barium/strontium cobaltite/ferrite as promising material for solid oxide fuel cells cathodes and high-temperature oxygen permeation membranes.

PubMed

Gangopadhayay, Shruba; Inerbaev, Talgat; Masunov, Artëm E; Altilio, Deanna; Orlovskaya, Nina

2009-07-01

Mixed ionic-electronic conducting perovskite type oxides with a general formula ABO(3) (where A = Ba, Sr, Ca and B = Co, Fe, Mn) often have high mobility of the oxygen vacancies and exhibit strong ionic conductivity. They are key materials that find use in several energy related applications, including solid oxide fuel cell (SOFC), sensors, oxygen separation membranes, and catalysts. Barium/strontium cobaltite/ferrite (BSCF) Ba(0.5)Sr(0.5)Co(0.8)Fe(0.2)O(3-delta) was recently identified as a promising candidate for cathode material in intermediate temperature SOFCs. In this work, we perform experimental and theoretical study of the local atomic structure of BSFC. Micro-Raman spectroscopy was performed to characterize the vibrational properties of BSCF. The Jahn-Teller distortion of octahedral coordination around Co(4+) cations was observed experimentally and explained theoretically. Different cations and oxygen vacancies ordering are examined using plane wave pseudopotential density functional theory. We find that cations are completely disordered, whereas oxygen vacancies exhibit a strong trend for aggregation in L-shaped trimer and square tetramer structure. On the basis of our results, we suggest a new explanation for BSCF phase stability. Instead of linear vacancy ordering, which must take place before the phase transition into brownmillerite structure, the oxygen vacancies in BSCF prefer to form the finite clusters and preserve the disordered cubic structure. This structural feature could be found only in the first-principles simulations and can not be explained by the effect of the ionic radii alone.

Resolving the Chemically Discrete Structure of Synthetic Borophene Polymorphs.

PubMed

Campbell, Gavin P; Mannix, Andrew J; Emery, Jonathan D; Lee, Tien-Lin; Guisinger, Nathan P; Hersam, Mark C; Bedzyk, Michael J

2018-05-09

Atomically thin two-dimensional (2D) materials exhibit superlative properties dictated by their intralayer atomic structure, which is typically derived from a limited number of thermodynamically stable bulk layered crystals (e.g., graphene from graphite). The growth of entirely synthetic 2D crystals, those with no corresponding bulk allotrope, would circumvent this dependence upon bulk thermodynamics and substantially expand the phase space available for structure-property engineering of 2D materials. However, it remains unclear if synthetic 2D materials can exist as structurally and chemically distinct layers anchored by van der Waals (vdW) forces, as opposed to strongly bound adlayers. Here, we show that atomically thin sheets of boron (i.e., borophene) grown on the Ag(111) surface exhibit a vdW-like structure without a corresponding bulk allotrope. Using X-ray standing wave-excited X-ray photoelectron spectroscopy, the positions of boron in multiple chemical states are resolved with sub-angström spatial resolution, revealing that the borophene forms a single planar layer that is 2.4 Å above the unreconstructed Ag surface. Moreover, our results reveal that multiple borophene phases exhibit these characteristics, denoting a unique form of polymorphism consistent with recent predictions. This observation of synthetic borophene as chemically discrete from the growth substrate suggests that it is possible to engineer a much wider variety of 2D materials than those accessible through bulk layered crystal structures.

Strong Photoluminescence Enhancement in All-Dielectric Fano Metasurface with High Quality Factor.

PubMed

Yuan, Shuai; Qiu, Xingzhi; Cui, Chengcong; Zhu, Liangqiu; Wang, Yuxi; Li, Yi; Song, Jinwen; Huang, Qingzhong; Xia, Jinsong

2017-11-28

All-dielectric metamaterials offer great flexibility for controlling light-matter interaction, owing to their strong electric and magnetic resonances with negligible loss at wavelengths above the material bandgap. Here, we propose an all-dielectric asymmetric metasurface structure exhibiting high quality factor and prominent Fano line shape. Over three-orders photoluminescence enhancement is demonstrated in the fabricated all-dielectric metasurface with record-high quality factor of 1011. We find this strong emission enhancement is attributed to the coherent Fano resonances, which originate from the destructive interferences of antisymmetric displacement currents in the asymmetric all-dielectric metasurface. Our observations show a promising approach to realize light emitters based on all-dielectric metasurfaces.

Topological Insulators in Ternary Compounds with a Honeycomb Lattice

NASA Astrophysics Data System (ADS)

Zhang, Hai-Jun; Chadov, Stanislav; Müchler, Lukas; Yan, Binghai; Qi, Xiao-Liang; Kübler, Jürgen; Zhang, Shou-Cheng; Felser, Claudia

2011-04-01

We investigate a new class of ternary materials such as LiAuSe and KHgSb with a honeycomb structure in Au-Se and Hg-Sb layers. We demonstrate the band inversion in these materials similar to HgTe, which is a strong precondition for existence of the topological surface states. In contrast with graphene, these materials exhibit strong spin-orbit coupling and a small direct band gap at the Γ point. Since these materials are centrosymmetric, it is straightforward to determine the parity of their wave functions, and hence their topological character. Surprisingly, the compound with strong spin-orbit coupling (KHgSb) is trivial, whereas LiAuSe is found to be a topological insulator.

Anomalous High-Energy Waterfall-Like Electronic Structure in 5 d Transition Metal Oxide Sr2IrO4 with a Strong Spin-Orbit Coupling

PubMed Central

Liu, Yan; Yu, Li; Jia, Xiaowen; Zhao, Jianzhou; Weng, Hongming; Peng, Yingying; Chen, Chaoyu; Xie, Zhuojin; Mou, Daixiang; He, Junfeng; Liu, Xu; Feng, Ya; Yi, Hemian; Zhao, Lin; Liu, Guodong; He, Shaolong; Dong, Xiaoli; Zhang, Jun; Xu, Zuyan; Chen, Chuangtian; Cao, Gang; Dai, Xi; Fang, Zhong; Zhou, X. J.

2015-01-01

The low energy electronic structure of Sr2IrO4 has been well studied and understood in terms of an effective Jeff = 1/2 Mott insulator model. However, little work has been done in studying its high energy electronic behaviors. Here we report a new observation of the anomalous high energy electronic structure in Sr2IrO4. By taking high-resolution angle-resolved photoemission measurements on Sr2IrO4 over a wide energy range, we have revealed for the first time that the high energy electronic structures show unusual nearly-vertical bands that extend over a large energy range. Such anomalous high energy behaviors resemble the high energy waterfall features observed in the cuprate superconductors. While strong electron correlation plays an important role in producing high energy waterfall features in the cuprate superconductors, the revelation of the high energy anomalies in Sr2IrO4, which exhibits strong spin-orbit coupling and a moderate electron correlation, points to an unknown and novel route in generating exotic electronic excitations. PMID:26267653

Relationship of Piaget's sensorimotor period to language acquisition of profoundly retarded children.

PubMed

Kahn, J V

1975-05-01

The relationship of Stage 6 of Piaget's sensorimotor period and the acquisition of meaningful expressive language was investigated. The sample consisted of eight profoundly retarded children who exhibited some meaningful expressive language and eight profoundly retarded children who exhibited none. Chronological ages of the children ranged from 47 to 98 months. A strong relationship was found between meaningful expressive language and Stage 6 functioning as tested by the Uzgiris and Hunt (Note 1) instrument. The findings were discussed in terms of supporting Piaget's theory that cognitive structures exist which are prerequisites for the development of language.

Depression and anxiety among elderly earthquake survivors in China.

PubMed

Liang, Ying

2017-12-01

This study investigated depression and anxiety among Chinese elderly earthquake survivors, addressing relevant correlations. We sampled one earthquake-prone city, utilising the Geriatric Depression Scale and Beck Anxiety Inventory. In addition, explorative factor analysis and structural equation model methods were used. Results indicated elderly earthquake survivors exhibited symptoms of moderate depression and anxiety; depression and anxiety are highly positively correlated. The overlap between these two psychological problems may be due to subjective fear and motoric dimensions; subjective fear and motoric dimensions of Beck Anxiety Inventory are more strongly related to Geriatric Depression Scale domains. The two scales exhibit high reliability and validity.

A novel tridentate coordination mode for the carbonatonickel system exhibited in an unusual hexanuclear nickel(II) mu3-carbonato-bridged complex.

PubMed

Anderson, James C; Blake, Alexander J; Moreno, Rafael Bou; Raynel, Guillaume; van Slageren, Joris

2009-11-14

The fixation of CO(2) at ambient temperature has been achieved by the reaction of Ni(cod)(2) and TMEDA in CO(2) saturated THF that yields a novel hexanuclear nickel(II) mu(3)-carbonato bridged complex [Ni(6)(mu(3)-CO(3))(4)(TMEDA)(6)(H(2)O)(12)](OH)(4) in 59% yield. The complex was characterised by MS analysis and the structure corroborated by single-crystal X-ray crystallography. The complex exhibits a rare carbonato binding mode for Ni(II) complexes and moderately strong antiferromagnetic interactions.

Carrier generation and electronic properties of a single-component pure organic metal

NASA Astrophysics Data System (ADS)

Kobayashi, Yuka; Terauchi, Takeshi; Sumi, Satoshi; Matsushita, Yoshitaka

2017-01-01

Metallic conduction generally requires high carrier concentration and wide bandwidth derived from strong orbital interaction between atoms or molecules. These requisites are especially important in organic compounds because a molecule is fundamentally an insulator; only multi-component salts with strong intermolecular interaction--namely, only charge transfer complexes and conducting polymers--have demonstrated intrinsic metallic behaviour. Herein we report a single-component electroactive molecule, zwitterionic tetrathiafulvalene(TTF)-extended dicarboxylate radical (TED), exhibiting metallic conduction even at low temperatures. TED exhibits d.c. conductivities of 530 S cm-1 at 300 K and 1,000 S cm-1 at 50 K with copper-like electronic properties. Spectroscopic and theoretical investigations of the carrier-generation mechanism and the electronic states of this single molecular species reveal a unique electronic structure with a spin-density gradient in the extended TTF moieties that becomes, in itself, a metallic state.

Fano resonance assisting plasmonic circular dichroism from nanorice heterodimers for extrinsic chirality

NASA Astrophysics Data System (ADS)

Hu, Li; Huang, Yingzhou; Fang, Liang; Chen, Guo; Wei, Hua; Fang, Yurui

2015-11-01

In this work, the circular dichroisms (CD) of nanorice heterodimers consisting of two parallel arranged nanorices with the same size but different materials are investigated theoretically. Symmetry-breaking is introduced by using different materials and oblique incidence to achieve strong CD at the vicinity of Fano resonance peaks. We demonstrate that all Au-Ag heterodimers exhibit multipolar Fano resonances and strong CD effect. A simple quantitative analysis shows that the structure with larger Fano asymmetry factor has stronger CD. The intensity and peak positions of the CD effect can be flexibly tuned in a large range by changing particle size, shape, the inter-particle distance and surroundings. Furthermore, CD spectra exhibit high sensitivity to ambient medium in visible and near infrared regions. Our results here are beneficial for the design and application of high sensitive CD sensors and other related fields.

Autonomous self-healing structural composites with bio-inspired design

PubMed Central

D’Elia, Eleonora; Eslava, Salvador; Miranda, Miriam; Georgiou, Theoni K.; Saiz, Eduardo

2016-01-01

Strong and tough natural composites such as bone, silk or nacre are often built from stiff blocks bound together using thin interfacial soft layers that can also provide sacrificial bonds for self-repair. Here we show that it is possible exploit this design in order to create self-healing structural composites by using thin supramolecular polymer interfaces between ceramic blocks. We have built model brick-and-mortar structures with ceramic contents above 95 vol% that exhibit strengths of the order of MPa (three orders of magnitude higher than the interfacial polymer) and fracture energies that are two orders of magnitude higher than those of the glass bricks. More importantly, these properties can be fully recovered after fracture without using external stimuli or delivering healing agents. This approach demonstrates a very promising route towards the design of strong, ideal self-healing materials able to self-repair repeatedly without degradation or external stimuli. PMID:27146382

Autonomous self-healing structural composites with bio-inspired design.

PubMed

D'Elia, Eleonora; Eslava, Salvador; Miranda, Miriam; Georgiou, Theoni K; Saiz, Eduardo

2016-05-05

Strong and tough natural composites such as bone, silk or nacre are often built from stiff blocks bound together using thin interfacial soft layers that can also provide sacrificial bonds for self-repair. Here we show that it is possible exploit this design in order to create self-healing structural composites by using thin supramolecular polymer interfaces between ceramic blocks. We have built model brick-and-mortar structures with ceramic contents above 95 vol% that exhibit strengths of the order of MPa (three orders of magnitude higher than the interfacial polymer) and fracture energies that are two orders of magnitude higher than those of the glass bricks. More importantly, these properties can be fully recovered after fracture without using external stimuli or delivering healing agents. This approach demonstrates a very promising route towards the design of strong, ideal self-healing materials able to self-repair repeatedly without degradation or external stimuli.

Autonomous self-healing structural composites with bio-inspired design

NASA Astrophysics Data System (ADS)

D'Elia, Eleonora; Eslava, Salvador; Miranda, Miriam; Georgiou, Theoni K.; Saiz, Eduardo

2016-05-01

Strong and tough natural composites such as bone, silk or nacre are often built from stiff blocks bound together using thin interfacial soft layers that can also provide sacrificial bonds for self-repair. Here we show that it is possible exploit this design in order to create self-healing structural composites by using thin supramolecular polymer interfaces between ceramic blocks. We have built model brick-and-mortar structures with ceramic contents above 95 vol% that exhibit strengths of the order of MPa (three orders of magnitude higher than the interfacial polymer) and fracture energies that are two orders of magnitude higher than those of the glass bricks. More importantly, these properties can be fully recovered after fracture without using external stimuli or delivering healing agents. This approach demonstrates a very promising route towards the design of strong, ideal self-healing materials able to self-repair repeatedly without degradation or external stimuli.

Spintronics Based on Topological Insulators

NASA Astrophysics Data System (ADS)

Fan, Yabin; Wang, Kang L.

2016-10-01

Spintronics using topological insulators (TIs) as strong spin-orbit coupling (SOC) materials have emerged and shown rapid progress in the past few years. Different from traditional heavy metals, TIs exhibit very strong SOC and nontrivial topological surface states that originate in the bulk band topology order, which can provide very efficient means to manipulate adjacent magnetic materials when passing a charge current through them. In this paper, we review the recent progress in the TI-based magnetic spintronics research field. In particular, we focus on the spin-orbit torque (SOT)-induced magnetization switching in the magnetic TI structures, spin-torque ferromagnetic resonance (ST-FMR) measurements in the TI/ferromagnet structures, spin pumping and spin injection effects in the TI/magnet structures, as well as the electrical detection of the surface spin-polarized current in TIs. Finally, we discuss the challenges and opportunities in the TI-based spintronics field and its potential applications in ultralow power dissipation spintronic memory and logic devices.

Spin texture of the surface state of three-dimensional Dirac material Ca3PbO

NASA Astrophysics Data System (ADS)

Kariyado, Toshikaze

2015-04-01

The bulk and surface electronic structures of a candidate three-dimensional Dirac material Ca3PbO and its family are discussed especially focusing on the spin texture on the surface states. We first explain the basic features of the bulk band structure of Ca3PbO, such as emergence of Dirac fermions near the Fermi energy, and compare it with the other known three-dimensional Dirac semimetals. Then, the surface bands and spin-texture on them are investigated in detail. It is shown that the surface bands exhibit strong momentum-spin locking, which may be useful in some application for spin manipulation, induced by a combination of the inversion symmetry breaking at the surface and the strong spin-orbit coupling of Pb atoms. The surface band structure and the spin-textures are sensitive to the surface types.

Two-dimensional ferroelectric topological insulators in functionalized atomically thin bismuth layers

NASA Astrophysics Data System (ADS)

Kou, Liangzhi; Fu, Huixia; Ma, Yandong; Yan, Binghai; Liao, Ting; Du, Aijun; Chen, Changfeng

2018-02-01

We introduce a class of two-dimensional (2D) materials that possess coexisting ferroelectric and topologically insulating orders. Such ferroelectric topological insulators (FETIs) occur in noncentrosymmetric atomic layer structures with strong spin-orbit coupling (SOC). We showcase a prototype 2D FETI in an atomically thin bismuth layer functionalized by C H2OH , which exhibits a large ferroelectric polarization that is switchable by a ligand molecule rotation mechanism and a strong SOC that drives a band inversion leading to the topologically insulating state. An external electric field that switches the ferroelectric polarization also tunes the spin texture in the underlying atomic lattice. Moreover, the functionalized bismuth layer exhibits an additional quantum order driven by the valley splitting at the K and K' points in the Brillouin zone stemming from the symmetry breaking and strong SOC in the system, resulting in a remarkable state of matter with the simultaneous presence of the quantum spin Hall and quantum valley Hall effect. These phenomena are predicted to exist in other similarly constructed 2D FETIs, thereby offering a unique quantum material platform for discovering novel physics and exploring innovative applications.

A Label-Free Aptasensor for Ochratoxin a Detection Based on the Structure Switch of Aptamer.

PubMed

Liu, Feng; Ding, Ailing; Zheng, Jiushang; Chen, Jiucun; Wang, Bin

2018-06-01

A label-free sensing platform is developed based on switching the structure of aptamer for highly sensitive and selective fluorescence detection of ochratoxin A (OTA). OTA induces the structure of aptamer, transforms into G-quadruplex and produces strong fluorescence in the presence of zinc(II)-protoporphyrin IX probe due to the specific bind to G-quadruplex. The simple method exhibits high sensitivity towards OTA with a detection limit of 0.03 nM and excellent selectivity over other mycotoxins. In addition, the successful detection of OTA in real samples represents a promising application in food safety.

Superconductivity in BaPtSb with an Ordered Honeycomb Network

NASA Astrophysics Data System (ADS)

Kudo, Kazutaka; Saito, Yuki; Takeuchi, Takaaki; Ayukawa, Shin-ya; Kawamata, Takayuki; Nakamura, Shinichiro; Koike, Yoji; Nohara, Minoru

2018-06-01

Superconductivity in BaPtSb with the SrPtSb-type structure (space group P\\bar{6}m2, D3h1, No. 187) is reported. The structure consists of a PtSb ordered honeycomb network that stacks along the c-axis so that spatial inversion symmetry is broken globally. Electrical resistivity and specific-heat measurements revealed that the compound exhibited superconductivity at 1.64 K. The noncentrosymmetric structure and the strong spin-orbit coupling of Pt and Sb make BaPtSb an attractive compound for studying the exotic superconductivity predicted for a honeycomb network.

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

2016-07-06

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.

Comment on de-averaged back-angle heavy-ion elastic scattering excitation functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hussein, M.S.; Canto, L.F.; Donangelo, R.

1984-06-01

It is suggested that the de-averaged 180/sup 0/ excitation function of /sup 16/O+ /sup 28/Si, recently considered by Frahn and Kaufmann, is strongly model dependent. Within a multistep ..cap alpha..-transfer description of the back-angle anomaly, we obtain a de-averaged 180/sup 0/ excitation function that exhibits a more regular gross structure.

Dimensionality and entropy of spontaneous and evoked rate activity

NASA Astrophysics Data System (ADS)

Engelken, Rainer; Wolf, Fred

Cortical circuits exhibit complex activity patterns both spontaneously and evoked by external stimuli. Finding low-dimensional structure in population activity is a challenge. What is the diversity of the collective neural activity and how is it affected by an external stimulus? Using concepts from ergodic theory, we calculate the attractor dimensionality and dynamical entropy production of these networks. We obtain these two canonical measures of the collective network dynamics from the full set of Lyapunov exponents. We consider a randomly-wired firing-rate network that exhibits chaotic rate fluctuations for sufficiently strong synaptic weights. We show that dynamical entropy scales logarithmically with synaptic coupling strength, while the attractor dimensionality saturates. Thus, despite the increasing uncertainty, the diversity of collective activity saturates for strong coupling. We find that a time-varying external stimulus drastically reduces both entropy and dimensionality. Finally, we analytically approximate the full Lyapunov spectrum in several limiting cases by random matrix theory. Our study opens a novel avenue to characterize the complex dynamics of rate networks and the geometric structure of the corresponding high-dimensional chaotic attractor. received funding from Evangelisches Studienwerk Villigst, DFG through CRC 889 and Volkswagen Foundation.

Non-enzymatic glucose sensing properties of MoO3 nanorods: experimental and density functional theory investigations

NASA Astrophysics Data System (ADS)

Sharma, Maneesha; Gangan, Abhijeet; Chakraborty, Brahmananda; Sekhar Rout, Chandra

2017-11-01

We report the growth of monoclinic MoO3 nanorods by a simple and highly reproducible hydrothermal method. Structural and morphological studies provide significant insights about the phase and crystalline structure of the synthesized samples. Further, the non-enzymatic glucose sensing properties were investigated and the MoO3 nanorods exhibited a sensitivity of 15.4 µA µM-1 cm-2 in the 5-175 µM linear range. Also, a quick response time of 8 s towards glucose molecules was observed, exhibiting an excellent electrochemical activity. We have also performed density functional theory (DFT) simulations to qualitatively support our experimental observations by investigating the interactions and charge-transfer mechanism of glucose on MoO3. There is a strong interaction between glucose and the MoO3 surface due to charge transfer from a bonded O atom of glucose to a Mo atom of MoO3 resulting in a strong hybridization between the p orbital of O and d orbital of Mo. Thus, the MoO3 nanorod-based electrodes are found to be good glucose sensing materials for practical industrial applications.

Electron beam physical vapor deposition of thin ruby films for remote temperature sensing

NASA Astrophysics Data System (ADS)

Li, Wei; Coppens, Zachary J.; Greg Walker, D.; Valentine, Jason G.

2013-04-01

Thermographic phosphors (TGPs) possessing temperature-dependent photoluminescence properties have a wide range of uses in thermometry due to their remote access and large temperature sensitivity range. However, in most cases, phosphors are synthesized in powder form, which prevents their use in high resolution micro and nanoscale thermal microscopy. In the present study, we investigate the use of electron beam physical vapor deposition to fabricate thin films of chromium-doped aluminum oxide (Cr-Al2O3, ruby) thermographic phosphors. Although as-deposited films were amorphous and exhibited weak photoluminescence, the films regained the stoichiometry and α-Al2O3 crystal structure of the combustion synthesized source powder after thermal annealing. As a consequence, the annealed films exhibit both strong photoluminescence and a temperature-dependent lifetime that decreases from 2.9 ms at 298 K to 2.1 ms at 370 K. Ruby films were also deposited on multiple substrates. To ensure a continuous film with smooth surface morphology and strong photoluminescence, we use a sapphire substrate, which is thermal expansion coefficient and lattice matched to the film. These thin ruby films can potentially be used as remote temperature sensors for probing the local temperatures of micro and nanoscale structures.

Explorations on TiOsX (X=B, C, N, O and Si) alloys for potential superhard materials from first-principle calculation

NASA Astrophysics Data System (ADS)

Wu, Junyan; Zhang, Bo; Zhan, Yongzhong

2017-05-01

Using the first-principle calculations, we gained a deep insight of the structural, mechanical, electronic and thermal properties of the TiOs and TiOs-X (X=B, C, N, O and Si) compounds. The calculated results of formation enthalpy Hform and ternary transfer energy EXOs → Ti illustrate that O element exhibits strong Os site preference and all the compounds here are structurally stable. The results of mechanical properties confirm that there is no superhard character in those intermetallics which are mechanically stable. It is noted that the Ti7Os8Si possesses the best mechanical properties. All the compounds here show elastic anisotropy, and the Ti8Os7O exhibits the strongest elastic anisotropy, while the Ti8Os7Si strongly tends to be isotropic. There exists a mixture of covalent, ionic and metallic characters in these compounds. The covalent bond strength of Ti7Os8X is supposed to be better than that of the corresponding Ti8Os7X. Moreover, the minimum thermal conductivity kmin of these compounds are comparatively small and show dependence of directions, and they have potential thermal-insulating application in engineering.

Characterization of the hydrogen-bond network of water around sucrose and trehalose: Microwave and terahertz spectroscopic study

NASA Astrophysics Data System (ADS)

Shiraga, Keiichiro; Adachi, Aya; Nakamura, Masahito; Tajima, Takuro; Ajito, Katsuhiro; Ogawa, Yuichi

2017-03-01

Modification of the water hydrogen bond network imposed by disaccharides is known to serve as a bioprotective agent in living organisms, though its comprehensive understanding is still yet to be reached. In this study, aiming to characterize the dynamical slowing down and destructuring effect of disaccharides, we performed broadband dielectric spectroscopy, ranging from 0.5 GHz to 12 THz, of sucrose and trehalose aqueous solutions. The destructuring effect was examined in two ways (the hydrogen bond fragmentation and disordering) and our result showed that both sucrose and trehalose exhibit an obvious destructuring effect with a similar strength, by fragmenting hydrogen bonds and distorting the tetrahedral-like structure of water. This observation strongly supports a chaotropic (structure-breaking) aspect of disaccharides on the water structure. At the same time, hydration water was found to exhibit slower dynamics and a greater reorientational cooperativity than bulk water because of the strengthened hydrogen bonds. These results lead to the conclusion that strong disaccharide-water hydrogen bonds structurally incompatible with native water-water bonds lead to the rigid but destructured hydrogen bond network around disaccharides. Another important finding in this study is that the greater dynamical slowing down of trehalose was found compared with that of sucrose, at variance with the destructuring effect where no solute dependent difference was observed. This discovery suggests that the exceptionally greater bioprotective impact especially of trehalose among disaccharides is mainly associated with the dynamical slowing down (rather than the destructuring effect).

Geochemistry of impact glasses and target rocks from the Zhamanshin impact structure, Kazakhstan: Implications for mixing of target and impactor matter

NASA Astrophysics Data System (ADS)

Jonášová, Šárka; Ackerman, Lukáš; Žák, Karel; Skála, Roman; Ďurišová, Jana; Deutsch, Alexander; Magna, Tomáš

2016-10-01

Internal structure and element chemistry including contents of highly siderophile elements (HSE) and Os isotope ratios have been studied in target rocks and several groups of impact glasses of the Zhamanshin impact structure, Kazakhstan. These include larger irregularly-shaped fragments and blocks of impact glass (zhamanshinites), and three types of tektite-like splash-form glasses, part of fallback ejecta. These glassy objects typically are up to 30 mm large and are shaped as teardrops, irregularly bent and curved glass rods and fibers. They can be subdivided into acidic types (irghizites; typically 69-76 wt.% SiO2), basic splash-forms (typically 53-56 wt.% SiO2), and rarely occurring highly inhomogeneous composites with abundant mineral inclusions. A comparison with the target rocks shows that zhamanshinites and basic splash-forms usually have no detectable admixture of the projectile matter, indicated by major and trace elements as well as highly siderophile element contents, with the exception of one sample containing Fe-, Cr-, Ni- and Ti-enriched particles and elevated HSE contents. In contrast, irghizites exhibit clear admixture of the projectile matter, which was incorporated by complex processes accompanied by strong element fractionations. Microscopic investigations confirm that irghizites were formed mainly by coalescence of smaller molten glass droplets sized typically below 1 mm. Irghizites exhibit significant enrichments in Ni, Co and Cr, whose concentrations are locally elevated in the rims of the original small droplets. A portion of these elements and also part of Fe and Mn and other elements were derived from the impactor, most likely a Ni-rich carbonaceous chondrite. The contents of HSE are low and strongly fractionated, with moderate depletions of Pt and Pd and strong depletions of other HSE with respect to chondritic element ratios. Osmium shows the strongest depletion, likely related to the presence of oxygen in the post-impact atmosphere causing strong Os loss through volatilization. One composite splash-form contains Fe-Ni-S inclusions and exhibits a less fractionated HSE pattern suggesting the lowest degree of melting, volatilization and condensation. The observed structural and microchemical features of irghizites are interpreted to reflect variable proportions of the uppermost target sediments and the projectile matter, with HSE element ratios influenced by evaporation and condensation processes, and differences in volatility of individual HSE elements and/or their compounds. Two possible pathways of incorporation of the projectile matter into the irghizites include either re-condensation of evaporated projectile matter on the surface of glass droplets, or incorporation of less chemically fractionated microparticles dispersed by the explosion.

An Observation of Diamond-Shaped Particle Structure in a Soya Phosphatidylcohline and Bacteriorhodopsin Composite Langmuir Blodgett Film Fabricated by Multilayer Molecular Thin Film Method

NASA Astrophysics Data System (ADS)

Tsujiuchi, Y.; Makino, Y.

A composite film of soya phosphatidylcohline (soya PC) and bacteriorhodopsin (BR) was fabricated by the multilayer molecular thin film method using fatty acid and lipid on a quartz substrate. Direct Force Microscopy (DFM), UV absorption spectra and IR absorption spectra of the film were characterized on the detail of surface structure of the film. The DFM data revealed that many rhombus (diamond-shaped) particles were observed in the film. The spectroscopic data exhibited the yield of M-intermediate of BR in the film. On our modelling of molecular configuration indicate that the coexistence of the strong inter-molecular interaction and the strong inter-molecular interaction between BR trimmers attributed to form the particles.

An organoboron compound with a wide absorption spectrum for solar cell applications.

PubMed

Liu, Fangbin; Ding, Zicheng; Liu, Jun; Wang, Lixiang

2017-11-09

Organoboron compounds offer new approaches to tune the electronic structures of π-conjugated molecules. In this work, an electron acceptor (M-BNBP4P-1) is developed by endcapping an organoboron core unit with two strong electron-withdrawing groups. M-BNBP4P-1 exhibits a unique wide absorption spectrum with two strong absorption bands in the long wavelength region (λ max = 771 nm) and the short wavelength region (λ max = 502 nm), which indicate superior sunlight harvesting capability. This is due to its special electronic structure, i.e. a delocalized LUMO and a localized HOMO. Prototype solution-processed organic solar cells based on M-BNBP4P-1 show a power conversion efficiency of 7.06% and a wide photoresponse from 350 nm to 880 nm.

Effect of Surface and Defect Chemistry on the Photocatalytic Properties of Intentionally Defect-Rich ZnO Nanorod Arrays.

PubMed

Kegel, Jan; Zubialevich, Vitaly Z; Schmidt, Michael; Povey, Ian M; Pemble, Martyn E

2018-05-30

Due to the abundance of intrinsic defects in zinc oxide (ZnO), the material properties are often governed by same. Knowledge of the defect chemistry has proven to be highly important, especially in terms of the photocatalytic degradation of pollutants. Given the fact that defect-free materials or structures exhibiting only one type of defect are extremely difficult to produce, it is necessary to evaluate what influence various defects may have when present together in the material. In this study, intentionally defect-rich ZnO nanorod (NR) arrays are grown using a simple low-temperature solution-based growth technique. Upon changing the defect chemistry using rapid thermal annealing (RTA) the material properties are carefully assessed and correlated to the resulting photocatalytic properties. Special focus is put on the investigation of these properties for samples showing strong orange photoluminescence (PL). It is shown that intense orange emitting NR arrays exhibit improved dye-degradation rates under UV-light irradiation. Furthermore, strong dye-adsorption has been observed for some samples. This behavior is found to stem from a graphitic surface structure (e.g., shell) formed during RTA in vacuum. Since orange-luminescent samples also exhibit an enhancement of the dye adsorption a possible interplay and synergy of these two defects is elucidated. Additionally, evidence is presented suggesting that in annealed ZnO NRs structural defects may be responsible for the often observed PL emission at 3.31 eV. However, a clear correlation with the photocatalytic properties could not be established for these defects. Building on the specific findings presented here, this study also presents some more general guidelines which, it is suggested, should be employed when assessing the photocatalytic properties of defect-rich ZnO.

Crystal structure, thermally stability and photoluminescence properties of novel Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} phosphors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Qingfeng; Liao, Libing, E-mail: clayl@cugb.edu.cn; Mei, Lefu

2015-03-15

A series of novel luminescent phosphors Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} with apatite structure were synthesized via a high temperature solid-state reaction. The phase structure, photoluminescence (PL) properties, the PL thermal stability, as well as the fluorescence decay curves of the samples were investigated to characterize the resulting samples, and the selected Sr{sub 9.97}(PO{sub 4}){sub 6}O:0.03Eu{sup 2+} phosphor exhibits strong thermal quenching resistance, retaining the luminance of 88.73% at 150 °C. The quenching concentration of Eu{sup 2+} in Sr{sub 10}(PO{sub 4}){sub 6}O was about 0.03 attributing to the dipole–quadrupole interaction. The Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} phosphor exhibited a broad-bandmore » blue emission at 439 nm upon excitation at 346 nm. The results indicate that Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} phosphors have potential applications as near UV-convertible phosphors for white-light UV LEDs. - Graphical abstract: Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} phosphors have potential applications as near UV-convertible phosphors for white-light UV LEDs. - Highlights: • Sr{sub 9.97}(PO{sub 4}){sub 6}O:0.03Eu{sup 2+} phosphor exhibits strong thermal quenching resistance. • Two different Eu{sup 2+} emission centers exists in Sr{sub 10}(PO{sub 4}){sub 6}O. • The activation energy was also estimated for the Eu{sup 2+} luminescence center.« less

Mesoporous stilbene-based lanthanide metal organic frameworks: synthesis, photoluminescence and radioluminescence characteristics.

PubMed

Mathis Ii, Stephan R; Golafale, Saki T; Bacsa, John; Steiner, Alexander; Ingram, Conrad W; Doty, F Patrick; Auden, Elizabeth; Hattar, Khalid

2017-01-03

Ultra large pore isostructural metal organic frameworks (MOFs) which exhibit both photoluminescence and scintillation properties, were synthesized from trans-4,4'-stilbenedicarboxylic acid (H 2 L) and trivalent lanthanide (Ln) metal salts under solvothermal conditions (Ln = Er 3+ (1) and Tm 3+ (2)). This new class of mesoporous materials is a non-interpenetrating network that features ultra-large diamond shaped pores of dimensions with approximate cross-sectional dimensions of 28 Å × 12 Å. The fully deprotonated ligand, L, is isolated and rigidified as it serves as the organic linker component of the MOF structure. Its low density unit cells possess asymmetric units with two crystallographically independent Ln 3+ ions in seven coordinate arrangements. A distinct feature of the structure is the bis-bidentate carboxylate groups. They serve as a ligand that coordinates two Ln(iii) ions while each L connects four Ln(iii) ions yielding an exceptionally large diamond-shaped rectangular network. The structure exhibits ligand-based photoluminescence with increased lifetime compared to free stilbene molecules on exposure to UV radiation, and also exhibits strong scintillation characteristics, comprising of both prompt and delayed radioluminescence features, on exposure to ionizing radiation.

How Molecular Structure Affects Mechanical Properties of an Advanced Polymer

NASA Technical Reports Server (NTRS)

Nicholson, Lee M.; Whitley, Karen S.; Gates, Thomas S.; Hinkley, Jeffrey A.

2000-01-01

density was performed over a range of temperatures below the glass transition temperature. The physical characterization, elastic properties and notched tensile strength all as a function of molecular weight and test temperature were determined. For the uncrosslinked SI material, it was shown that notched tensile strength is a strong function of both temperature and molecular weight, whereas stiffness is only a strong function of temperature. For the crosslinked PETI-SI material, it was shown that the effect of crosslinking significantly enhances the mechanical performance of the low molecular weight material; comparable to that exhibited by the high molecular weight material.

Manifestation of resonance-related chaos in coupled Josephson junctions

NASA Astrophysics Data System (ADS)

Shukrinov, Yu. M.; Hamdipour, M.; Kolahchi, M. R.; Botha, A. E.; Suzuki, M.

2012-11-01

Manifestation of chaos in the temporal dependence of the electric charge is demonstrated through the calculation of the maximal Lyapunov exponent, phase-charge and charge-charge Lissajous diagrams and correlation functions. It is found that the number of junctions in the stack strongly influences the fine structure in the current-voltage characteristics and a strong proximity effect results from the nonperiodic boundary conditions. The observed resonance-related chaos exhibits intermittency. The criteria for a breakpoint region with no chaos are obtained. Such criteria could clarify recent experimental observations of variations in the power output from intrinsic Josephson junctions in high temperature superconductors.

Highly Structured Wind in Vela X-1

NASA Technical Reports Server (NTRS)

Kreykenbohm, Ingo; Wilms, Joern; Kretschmar, Peter; Torrejon, Jose Miguel; Pottschmidt, Katja; Hanke, Manfred; Santangelo, Andrea; Ferrigno, Carlo; Staubert, Ruediger

2008-01-01

We present an in-depth analysis of the spectral and temporal behavior of a long almost uninterrupted INTEGRAL observation of Vela X-1 in Nov/Dec 2003. In addition to an already high activity level, Vela X-1 exhibited several very intense flares with a maximum intensity of more than 5 Crab in the 20 40 keV band. Furthermore Vela X-1 exhibited several off states where the source became undetectable with ISGRI. We interpret flares and off states as being due to the strongly structured wind of the optical companion: when Vela X-1 encounters a cavity in the wind with strongly reduced density, the flux will drop, thus potentially triggering the onset of the propeller effect which inhibits further accretion, thus giving rise to the off states. The required drop in density to trigger the propeller effect in Vela X-1 is of the same order as predicted by theoretical papers for the densities in the OB star winds. The same structured wind can give rise to the giant flares when Vela X-1 encounters a dense blob in the wind. Further temporal analysis revealed that a short lived QPO with a period of 6800 sec is present. The part of the light curve during which the QPO is present is very close to the off states and just following a high intensity state, thus showing that all these phenomena are related.

Two-dimensional artificial light-harvesting antennae with predesigned high-order structure and robust photosensitising activity

PubMed Central

Feng, Xiao; Ding, Xuesong; Chen, Long; Wu, Yang; Liu, Lili; Addicoat, Matthew; Irle, Stephan; Dong, Yuping; Jiang, Donglin

2016-01-01

Highly ordered discrete assemblies of chlorophylls that are found in natural light-harvesting antennae are key to photosynthesis, which converts light energy to chemical energy and is the principal producer of organic matter on Earth. Porphyrins and phthalocyanines, which are analogues of chlorophylls, exhibit a strong absorbance of visible and near-infrared light, respectively. A highly ordered porphyrin-co-phthalocyanine antennae would harvest photons over the entire solar spectrum for chemical transformation. However, such a robust antennae has not yet been synthesised. Herein, we report a strategy that merges covalent bonds and noncovalent forces to produce highly ordered two-dimensional porphyrin-co-phthalocyanine antennae. This methodology enables control over the stoichiometry and order of the porphyrin and phthalocyanine units; more importantly, this approach is compatible with various metalloporphyrin and metallophthalocyanine derivatives and thus may lead to the generation of a broad structural diversity of two-dimensional artificial antennae. These ordered porphyrin-co-phthalocyanine two-dimensional antennae exhibit unique optical properties and catalytic functions that are not available with single-component or non-structured materials. These 2D artificial antennae exhibit exceptional light-harvesting capacity over the entire solar spectrum as a result of a synergistic light-absorption effect. In addition, they exhibit outstanding photosensitising activities in using both visible and near-infrared photons for producing singlet oxygen. PMID:27622274

Colloidal thallium halide nanocrystals with reasonable luminescence, carrier mobility and diffusion length† †Electronic supplementary information (ESI) available: Synthesis and additional characterization of nanocrystals, characterization of nanocrystal films, temperature-dependent phase transition, coefficient of volume expansion, PL decay dynamics, tabulated best fit parameters, and methodology analysis of ultrafast optical pump THz probe (OPTP) spectroscopy. See DOI: 10.1039/c7sc01219e Click here for additional data file.

PubMed Central

Mir, Wasim J.; Warankar, Avinash; Acharya, Ashutosh; Das, Shyamashis

2017-01-01

Colloidal lead halide based perovskite nanocrystals (NCs) have been recently established as an interesting class of defect-tolerant NCs with potential for superior optoelectronic applications. The electronic band structure of thallium halides (TlX, where X = Br and I) show a strong resemblance to lead halide perovskites, where both Pb2+ and Tl+ exhibit a 6s2 inert pair of electrons and strong spin–orbit coupling. Although the crystal structure of TlX is not perovskite, the similarities of its electronic structure with lead halide perovskites motivated us to prepare colloidal TlX NCs. These TlX NCs exhibit a wide bandgap (>2.5 eV or <500 nm) and the potential to exhibit a reduced density of deep defect states. Optical pump terahertz (THz) probe spectroscopy with excitation fluence in the range of 0.85–5.86 × 1013 photons per cm2 on NC films shows that the TlBr NCs possess high effective carrier mobility (∼220 to 329 cm2 V–1 s–1), long diffusion length (∼0.77 to 0.98 μm), and reasonably high photoluminescence efficiency (∼10%). This combination of properties is remarkable compared to other wide-bandgap (>2.5 eV) semiconductor NCs, which suggests a reduction in the deep-defect states in the TlX NCs. Furthermore, the ultrafast carrier dynamics and temperature-dependent reversible structural phase transition together with its influence on the optical properties of the TlX NCs are studied. PMID:28970882

Strong coercivity reduction and high initial permeability in NiCoP coated BaFe12O19-polystyrene bilayer composite

NASA Astrophysics Data System (ADS)

Hamad, Mahmoud A.; El-Sayed, Adly H.; Hemeda, O. M.; Tawfik, A.

2016-03-01

Soft-magnetic NiCoP coated hard-magnetic M-type ferrite BaFe12O19 (BaM)-polystyrene (PS) bilayer composite film was successfully synthesized. X-ray diffraction peaks exhibited no change in the structure of BaM after coating with PS. The NiCoP coated BaM-PS composite exhibited a wasp-waisted magnetic hysteretic loop with remarkable reduction in the coercivity, remanence and squareness with respect to BaM-PS, which is useful for the core of a magnetic switching device to control currents so large that they are unmanageable. Moreover, the initial permeability measurement exhibits initial permeability of around 100 000 and thermal stability up to 558 K, which is good for flux-amplifying components of smaller inductors.

Tunable multiband plasmonic response of indium antimonide touching microrings in the terahertz range.

PubMed

Moridsadat, Maryam; Golmohammadi, Saeed; Baghban, Hamed

2018-06-01

In this paper, we propose a terahertz (THz) plasmonic structure that supports three resonance modes, including the charge transfer plasmon (CTP), the bonding dipole-dipole plasmon, and the antibonding dipole-dipole plasmon, which can be strongly tuned by geometrical parameters, passively, and the temperature, actively. The structure exhibits a considerable thermal sensitivity of more than 0.01 THz/K. The introduced multiband and tunable THz plasmonic structures offer important applications in thermal switches, thermo-optical modulators, broadband filters, design of multifunctional molecules originating from the multiband specification of the proposed structure, and improvement in plasmonic sensor applications stemming from a detailed study of the CTP mode.

Low-temperature growth of aligned ZnO nanorods: effect of annealing gases on the structural and optical properties.

PubMed

Umar, Ahmad; Hahn, Yoon-Bong; Al-Hajry, A; Abaker, M

2014-06-01

Aligned ZnO nanorods were grown on ZnO/Si substrate via simple aqueous solution process at low-temperature of - 65 degrees C by using zinc nitrate and hexamethylenetetramine (HMTA). The detailed morphological and structural properties measured by FESEM, XRD, EDS and TEM confirmed that the as-grown nanorods are vertically aligned, well-crystalline possessing wurtzite hexagonal phase and grown along the [0001] direction. The room-temperature photoluminescence spectrum of the grown nanorods exhibited a strong and broad green emission and small ultraviolet emission. The as-prepared ZnO nanorods were post-annealed in nitrogen (N2) and oxygen (O2) environments and further characterized in terms of their morphological, structural and optical properties. After annealing the nanorods exhibit well-crystallinity and wurtzite hexagonal phase. Moreover, by annealing the PL spectra show the enhancement in the UV emission and suppression in the green emission. The presented results demonstrate that simply by post-annealing process, the optical properties of ZnO nanostructures can be controlled.

Tuning zinc(II) coordination architectures by rigid long bis(triazole) and different carboxylates: Synthesis, structures and fluorescence properties

NASA Astrophysics Data System (ADS)

Wang, Xiao-xiao; Li, Zuo-xi; Yu, Baoyi; Van Hecke, Kristof; Cui, Guang-hua

2015-10-01

Three metal-organic coordination polymers containing rigid bis(triazole) ligand, namely, [Zn1.5(btb)(nbta)(H2O)]n (1), {[Zn(btb)(3-nph)]·(H2O)}n (2) and [Zn(btb)(4-nph)]n (3) (btb = 4,4‧-bis(1,2,4-triazolyl-1-yl)-biphenyl, 3-H2nph = 3-nitrophthalic acid, H3nbta = 5-nitro-1,2,3-benzenetricarboxylic acid, and 4-H2nph = 4-nitrophthalic acid) were synthesized under hydrothermal conditions and structurally characterized by X-ray single-crystal diffraction. Complex 1 possesses an interesting 3D coordination framework with a rarely binodal (4,4)-connected frl topological structure. Complexes 2 and 3 exhibit similiar 2D (4,4) grid layers with different point symbol (44 · 64) in 2 and (44 · 62) in 3. Furthermore, thermal stability of these compounds has been discussed. Complexes 1-3 exhibit strong solid-state fluorescence at room temperature in solid state.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ding, Ling; Zhong, Jie-Cen; Qiu, Xing-Tai

Two series of lanthanide-carboxylates, [Ln(2,2′-dtba)(2,2′-Hdtba)(EtOH)]{sub n} (I:Ln=Eu(1a), Dy(1b)) and [Ln(2,2′-dtba)(2,2′-Hdtba)(4,4′-bpy){sub 0.5}]{sub n} (II:Ln=Eu(2a), Dy(2b), Tb(2c) 2,2′-H{sub 2}dtba=2,2′-dithiodibenzoic acid, 4,4′-bpy=4,4′-bipyridine) have been synthesized under hydrothermal conditions. Interestingly, the H{sub 2}dtba organic ligand was generated by in situ S–S reaction of 2-mercaptobenzoic acid. Compounds I and II possess different 2D layered structures based on similar 1D [Ln(2,2′-dtba)]{sup +} chains. Photoluminescence studies reveal that compounds I and II exhibit strong lanthanide characteristic emission bands. Remarkably, Compounds 1b and 2a both exhibit good photocatalytic activity for degradation of Rhodamine-B (Rh-B) under the simulated sunlight irradiation. - Graphical abstract: Two series of lanthanide-carboxylates have beenmore » in situ synthesized under hydrothermal conditions. The lanthanide-carboxylates exhibit strong lanthanide characteristic emission bands and good photocatalytic activity for degradation of Rhodamine-B. - Highlights: • 2D layered lanthanide-carboxylates with 2,2′-dithiodibenzoic acid. • In situ S–S reaction of 2-mercaptobenzoic acid under hydrothermal condition. • The Emission spectra of I and II exhibit the characteristic transition of lanthanide ions. • Compounds 1b and 2a exhibit good photocatalytic activity for degradation of Rhodamine-B.« less

Magnetic field tuning of an excitonic insulator between the weak and strong coupling regimes in quantum limit graphite [Tunable excitonic insulator in quantum limit graphite

DOE PAGES

Zhu, Zengwei; McDonald, R. D.; Shekhter, A.; ...

2017-05-04

Here, the excitonic insulator phase has long been predicted to form in proximity to a band gap opening in the underlying band structure. The character of the pairing is conjectured to crossover from weak (BCS-like) to strong coupling (BEC-like) as the underlying band structure is tuned from the metallic to the insulating side of the gap opening. Here we report the high-magnetic field phase diagram of graphite to exhibit just such a crossover. By way of comprehensive angle-resolved magnetoresistance measurements, we demonstrate that the underlying band gap opening occurs inside the magnetic field-induced phase, paving the way for a systematicmore » study of the BCS-BEC-like crossover by means of conventional condensed matter probes.« less

Magnetic field tuning of an excitonic insulator between the weak and strong coupling regimes in quantum limit graphite [Tunable excitonic insulator in quantum limit graphite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Zengwei; McDonald, R. D.; Shekhter, A.

Here, the excitonic insulator phase has long been predicted to form in proximity to a band gap opening in the underlying band structure. The character of the pairing is conjectured to crossover from weak (BCS-like) to strong coupling (BEC-like) as the underlying band structure is tuned from the metallic to the insulating side of the gap opening. Here we report the high-magnetic field phase diagram of graphite to exhibit just such a crossover. By way of comprehensive angle-resolved magnetoresistance measurements, we demonstrate that the underlying band gap opening occurs inside the magnetic field-induced phase, paving the way for a systematicmore » study of the BCS-BEC-like crossover by means of conventional condensed matter probes.« less

Untangleing the effects of chain rigidity on the structure and dynamics of strongly adsorbed polymer melts

DOE PAGES

Carrillo, Jan-Michael Y.; Cheng, Shiwang; Kumar, Rajeev; ...

2015-06-11

Here, we present a detailed analysis of coarse-grained molecular dynamics simulations of semiflexible polymer melts in contact with a strongly adsorbing substrate. We have characterized the segments in the interfacial layer by counting the number of trains, loops, tails and unadsorbed segments. For more rigid chains, a tail and an adsorbed segment (a train) dominate while loops are more prevalent in more flexible chains. The tails exhibit a non-uniformly stretched conformation akin to the polydispersed pseudobrush envisioned by Guiselin. To probe the dynamics of the segments we computed the layer z-resolved intermediate coherent collective dynamics structure factor, S(q, t, z),more » mean-square displacement of segments, and the 2nd Legendre polynomial of the time-autocorrelation of unit bond vectors, 2[n i(t,z)•n i(0,z)]>. Our results show that segmental dynamics is slower for stiffer chains and there is a strong correlation between the structure and dynamics in the interfacial layer. There is no glassy layer, and the slowing down in dynamics of stiffer chains in the adsorbed region can be attributed to the densification and the more persistent layering of segments.« less

Effect of tacticity on the structure and glass transition temperature of polystyrene adsorbed onto solid surfaces

NASA Astrophysics Data System (ADS)

Negash, Solomon; Tatek, Yergou B.; Tsige, Mesfin

2018-04-01

We have carried out atomistic (all-atom) molecular dynamics simulations to investigate the effect of tacticity on the structure and glass transition temperature (Tg) of polystyrene (PS) thin films adsorbed on two distinct types of solid substrates. The systems consist of thin films made of atactic, isotactic, and syndiotactic PS chains supported by graphite or hydroxylated α-quartz substrates, which are known to be atomically flat but chemically and structurally different. We have observed a marked dependence of the film structure on substrate type as well as on tacticity. For instance, rings' orientation near substrate surfaces depends on substrate type for atactic PS and isotactic PS films, while no such dependence is observed for syndiotactic PS films whose interfacial structure seems to result from their propensity to adopt the trans conformation rather than their specific interaction with the substrates. Moreover, our results indicate that glass transition temperatures of substrate supported polystyrene films are higher compared to those of the corresponding free-standing films. More specifically, PS films on graphite exhibit larger Tg values than those on α-quartz, and we have noticed that syndiotactic PS has the largest Tg irrespective of the substrate type. Furthermore, the local Tg in the region of the film in contact with the substrates shows a strong tacticity and substrate dependence, whereas no dependencies were found for the local Tg in the middle of the film. Substrate-film interaction energy and chains' dynamics near substrate-film interfaces were subsequently investigated in order to substantiate the obtained Tgs, and it was found that films with higher Tgs are strongly adsorbed on the substrates and/or exhibit smaller interfacial chains' dynamics essentially due to steric hindrance.

Genetic effects of landscape, habitat preference and demography on three co-occurring turtle species.

PubMed

Reid, Brendan N; Mladenoff, David J; Peery, M Zachariah

2017-02-01

Expanding the scope of landscape genetics beyond the level of single species can help to reveal how species traits influence responses to environmental change. Multispecies studies are particularly valuable in highly threatened taxa, such as turtles, in which the impacts of anthropogenic change are strongly influenced by interspecific differences in life history strategies, habitat preferences and mobility. We sampled approximately 1500 individuals of three co-occurring turtle species across a gradient of habitat change (including varying loss of wetlands and agricultural conversion of upland habitats) in the Midwestern USA. We used genetic clustering and multiple regression methods to identify associations between genetic structure and permanent landscape features, past landscape composition and landscape change in each species. Two aquatic generalists (the painted turtle, Chrysemys picta, and the snapping turtle Chelydra serpentina) both exhibited population genetic structure consistent with isolation by distance, modulated by aquatic landscape features. Genetic divergence for the more terrestrial Blanding's turtle (Emydoidea blandingii), on the other hand, was not strongly associated with geographic distance or aquatic features, and Bayesian clustering analysis indicated that many Emydoidea populations were genetically isolated. Despite long generation times, all three species exhibited associations between genetic structure and postsettlement habitat change, indicating that long generation times may not be sufficient to delay genetic drift resulting from recent habitat fragmentation. The concordances in genetic structure observed between aquatic species, as well as isolation in the endangered, long-lived Emydoidea, reinforce the need to consider both landscape composition and demographic factors in assessing differential responses to habitat change in co-occurring species. © 2016 John Wiley & Sons Ltd.

Two-Functional Direct Current Sputtered Silver-Containing Titanium Dioxide Thin Films

NASA Astrophysics Data System (ADS)

Musil, J.; Louda, M.; Cerstvy, R.; Baroch, P.; Ditta, I. B.; Steele, A.; Foster, H. A.

2009-04-01

The article reports on structure, mechanical, optical, photocatalytic and biocidal properties of Ti-Ag-O films. The Ti-Ag-O films were reactively sputter-deposited from a composed Ti/Ag target at different partial pressures of oxygen p_{O2} on unheated glass substrate held on floating potential U fl. It was found that addition of 2 at.% of Ag into TiO2 film has no negative influence on UV-induced hydrophilicity of TiO2 film. Thick ( 1,500 nm) TiO2/Ag films containing (200) anatase phase exhibit the best hydrophilicity with water droplet contact angle (WDCA) lower than 10° after UV irradiation for 20 min. Thick ( 1,500 nm) TiO2/Ag films exhibited a better UV-induced hydrophilicity compared to that of thinner ( 700 nm) TiO2/Ag films. Further it was found that hydrophilic TiO2/Ag films exhibit a strong biocidal effect under both the visible light and the UV irradiation with 100% killing efficiency of Escherichia coli ATCC 10536 after UV irradiation for 20 min. Reported results show that single layer of TiO2 with Ag distributed in its whole volume exhibits, after UV irradiation, simultaneously two functions: (1) excellent hydrophilicity with WDCA < 10° and (2) strong power to kill E. coli even under visible light due to direct toxicity of Ag.

Polarization holograms in a bifunctional amorphous polymer exhibiting equal values of photoinduced linear and circular birefringences.

PubMed

Provenzano, Clementina; Pagliusi, Pasquale; Cipparrone, Gabriella; Royes, Jorge; Piñol, Milagros; Oriol, Luis

2014-10-09

Light-controlled molecular alignment is a flexible and useful strategy introducing novelty in the fields of mechanics, self-organized structuring, mass transport, optics, and photonics and addressing the development of smart optical devices. Azobenzene-containing polymers are well-known photocontrollable materials with large and reversible photoinduced optical anisotropies. The vectorial holography applied to these materials enables peculiar optical devices whose properties strongly depend on the relative values of the photoinduced birefringences. Here is reported a polarization holographic recording based on the interference of two waves with orthogonal linear polarization on a bifunctional amorphous polymer that, exceptionally, exhibits equal values of linear and circular birefringence. The peculiar photoresponse of the material coupled with the holographic technique demonstrates an optical device capable of decomposing the light into a set of orthogonally polarized linear components. The holographic structures are theoretically described by the Jones matrices method and experimentally investigated.

Magneto-optical properties of biogenic photonic crystals in algae

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iwasaka, M., E-mail: iwasaka-m@umin.ac.jp; Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi 332-0012 Saitama; Mizukawa, Y.

In the present study, the effects of strong static magnetic fields on the structural colors of the cell covering crystals on a microalgae, coccolithophore, were investigated. The coccolithophore, Emiliania huxleyi, generates a precise assembly of calcite crystals called coccoliths by biomineralization. The coccoliths attached to the cells exhibited structural colors under side light illumination, and the colors underwent dynamic transitions when the magnetic fields were changed between 0 T and 5 T, probably due to diamagnetically induced changes of their inclination under the magnetic fields. The specific light-scattering property of individual coccoliths separated from the cells was also observed. Light scattering frommore » a condensed suspension of coccoliths drastically decreased when magnetic fields of more than 4 T were applied parallel to the direction of observation. The magnetically aligned cell-covering crystals of the coccolithophores exhibited the properties of both a photonic crystal and a minimum micromirror.« less

Sequence Determinants of Compaction in Intrinsically Disordered Proteins

PubMed Central

Marsh, Joseph A.; Forman-Kay, Julie D.

2010-01-01

Abstract Intrinsically disordered proteins (IDPs), which lack folded structure and are disordered under nondenaturing conditions, have been shown to perform important functions in a large number of cellular processes. These proteins have interesting structural properties that deviate from the random-coil-like behavior exhibited by chemically denatured proteins. In particular, IDPs are often observed to exhibit significant compaction. In this study, we have analyzed the hydrodynamic radii of a number of IDPs to investigate the sequence determinants of this compaction. Net charge and proline content are observed to be strongly correlated with increased hydrodynamic radii, suggesting that these are the dominant contributors to compaction. Hydrophobicity and secondary structure, on the other hand, appear to have negligible effects on compaction, which implies that the determinants of structure in folded and intrinsically disordered proteins are profoundly different. Finally, we observe that polyhistidine tags seem to increase IDP compaction, which suggests that these tags have significant perturbing effects and thus should be removed before any structural characterizations of IDPs. Using the relationships observed in this analysis, we have developed a sequence-based predictor of hydrodynamic radius for IDPs that shows substantial improvement over a simple model based upon chain length alone. PMID:20483348

Pore-scale water dynamics during drying and the impacts of structure and surface wettability

NASA Astrophysics Data System (ADS)

Cruz, Brian C.; Furrer, Jessica M.; Guo, Yi-Syuan; Dougherty, Daniel; Hinestroza, Hector F.; Hernandez, Jhoan S.; Gage, Daniel J.; Cho, Yong Ku; Shor, Leslie M.

2017-07-01

Plants and microbes secrete mucilage into soil during dry conditions, which can alter soil structure and increase contact angle. Structured soils exhibit a broad pore size distribution with many small and many large pores, and strong capillary forces in narrow pores can retain moisture in soil aggregates. Meanwhile, contact angle determines the water repellency of soils, which can result in suppressed evaporation rates. Although they are often studied independently, both structure and contact angle influence water movement, distribution, and retention in soils. Here drying experiments were conducted using soil micromodels patterned to emulate different aggregation states of a sandy loam soil. Micromodels were treated to exhibit contact angles representative of those in bulk soil (8.4° ± 1.9°) and the rhizosphere (65° ± 9.2°). Drying was simulated using a lattice Boltzmann single-component, multiphase model. In our experiments, micromodels with higher contact angle surfaces took 4 times longer to completely dry versus micromodels with lower contact angle surfaces. Microstructure influenced drying rate as a function of saturation and controlled the spatial distribution of moisture within micromodels. Lattice Boltzmann simulations accurately predicted pore-scale moisture retention patterns within micromodels with different structures and contact angles.

Microstructure and phase composition characterization in a Co{sub 38}Ni{sub 33}Al{sub 29} ferromagnetic shape memory alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, J.B.

2016-08-15

Transmission electron microscopy was performed to investigate the microstructures of a secondary phase and its surrounding matrix in a Co{sub 38}Ni{sub 33}Al{sub 29} ferromagnetic shape memory alloy. The secondary phase shows a γ′ L1{sub 2} structure exhibiting a dendritic morphology with enclosed B2 austenite regions while the matrix shows the L1{sub 0} martensitic structure. A secondary phase-austenite-martensite sandwich structure with residual austenite ranging from several hundred nanometers to several micrometers wide is observed at the secondary phase-martensite interface due to the depletion of Co and enrichment of Al in the chemical gradient zone and the effect of the strong martensiticmore » start temperature dependency of the element concentrations. The crystallographic orientation relationship of the secondary phase and the B2 austenite fits the Kurdjumov-Sachs relationship. - Highlights: •The secondary phase has a γ′ L1{sub 2} structure exhibiting a dendritic morphology. •A secondary phase-austenite-martensite sandwich structure is observed. •The structural sandwich structure is due to elemental composition variation. •The secondary phase and the B2 austenite fit the Kurdjumov-Sachs relationship.« less

Chiral-selective nonlinear optical generation and emission control with plasmonic metamaterials (Conference Presentation)

NASA Astrophysics Data System (ADS)

Cai, Wenshan

2016-09-01

Metamaterials can be designed to exhibit extraordinarily strong chiral responses. Here we present a chiral metamaterial that produces both distinguishable linear and nonlinear features in the visible to near-infrared range. In additional to the gigantic chiral effects in the linear regime, the metamaterial demonstrates a pronounced contrast between second harmonic responses from the two circular polarizations. Linear and nonlinear images probed with circularly polarized lights show strongly defined contrast. Moreover, the chiral centers of the nanometallic structures with enhanced hotspots can be purposely opened for direct access, where emitters occupying the light-confining regions produce chiral-selective enhancement of two-photon luminescence.

Spatially Resolved Nano-Scale Characterization of Electronic States in SrTiO3(001) Surfaces by STM/STS

NASA Astrophysics Data System (ADS)

Iwaya, Katsuya; Ohsawa, Takeo; Shimizu, Ryota; Hashizume, Tomihiro; Hitosugi, Taro

2012-02-01

We have performed low temperature scanning tunneling microscopy/spectroscopy (STM/STS) measurements on TiO2-terminated SrTiO3(001) thin film surfaces. The conductance map exhibited electronic modulations that were completely different from the surface structure. We also found that the electronic modulations were strongly dependent on temperature and the density of atomic defects associated with oxygen vacancies. These results suggest the existence of strongly correlated two-dimensional electronic states near the SrTiO3 surface, implying the importance of electron correlation at the interfaces of SrTiO3-related heterostructures.

Universal interaction-driven gap in metallic carbon nanotubes

NASA Astrophysics Data System (ADS)

Senger, Mitchell J.; McCulley, Daniel R.; Lotfizadeh, Neda; Deshpande, Vikram V.; Minot, Ethan D.

2018-02-01

Suspended metallic carbon nanotubes (m-CNTs) exhibit a remarkably large transport gap that can exceed 100 meV. Both experiment and theory suggest that strong electron-electron interactions play a crucial role in generating this electronic structure. To further understand this strongly interacting system, we have performed electronic measurements of suspended m-CNTs with known diameter and chiral angle. Spectrally resolved photocurrent microscopy was used to determine m-CNT structure. The room-temperature electrical characteristics of 18 individually contacted m-CNTs were compared to their respective diameter and chiral angle. At the charge neutrality point, we observe a peak in m-CNT resistance that scales exponentially with inverse diameter. Using a thermally activated transport model, we estimate that the transport gap is (450 meV nm)/D , where D is CNT diameter. We find no correlation between the gap and the CNT chiral angle. Our results add important constraints to theories attempting to describe the electronic structure of m-CNTs.

Coexistence of strongly and weakly confined energy levels in (Cd,Zn)Se quantum dots: Tailoring the near-band-edge and defect-levels for white light emission

NASA Astrophysics Data System (ADS)

Das, Tapan Kumar; Ilaiyaraja, P.; Sudakar, C.

2017-05-01

We demonstrate white light emission (WLE) from (Cd,Zn)Se system, which is a composite of Zn alloyed CdSe quantum dot and ZnSe-amorphous (ZnSe-a) phase. Detailed structural and photoluminescence emission studies on pure CdSe and (Cd,Zn)Se show cubic zinc blende structure in the size range of 2.5 to 5 nm. (Cd,Zn)Se quantum dots (QDs) also have a significant fraction of ZnSe-a phase. The near-band-edge green-emission in crystalline CdSe and (Cd,Zn)Se is tunable between 500 to 600 nm. The (Cd,Zn)Se system also exhibits a broad, deep defect level (DL) red-emission in the range 600 to 750 nm and a sharp ZnSe near-band-edge blue-emission (ZS-NBE) between 445 to 465 nm. While DL and CdSe near-band-edge (CS-NBE) emissions significantly shift with the size of QD due to strong confinement effect, the ZS-NBE show minimal change in peak position indicating a weak confinement effect. The intensities of ZS-NBE and DL emissions also exhibit a strong dependence on the QD size. A gamut of emission colors is obtained by combining the CS-NBE with the ZS-NBE emission and broad DL emission in (Cd,Zn)Se system. Interestingly, we find the convergence of Commission Internationale de l'Eclairage (CIE) coordinates towards the white light with increasing Zn concentration in CdSe. We demonstrate by combining these three emissions in a proper weight ratio WLE can be achieved. Cd1-yZnySe (y = 0. 5; QD size ˜4.9 nm) alloy with a maximum quantum yield of 57% exhibits CIE coordinates of (0.39, 0.4), color rendering index (CRI) of 82, correlated color temperature (CCT) of 3922 K, and Duv of 0.0078 which is very promising for white light applications.

Electronic transport properties of intermediately coupled superconductors: PdTe2 and Cu0.04PdTe2

NASA Astrophysics Data System (ADS)

Hooda, M. K.; Yadav, C. S.

2018-01-01

We have investigated the electrical resistivity (1.8-480 K), Seebeck coefficient (2.5-300 K) and thermal conductivity (2.5-300 K) of PdTe2 and 4% Cu intercalated PdTe2 compounds. The electrical resistivity for the compounds shows a Bloch-Gruneisen-type linear temperature (T) dependence for 100 \\text{K}, and Fermi liquid behavior (ρ (T) \\propto T2) for T<50 \\text{K} . Seebeck coefficient data exhibit a strong competition between Normal (N) and Umklapp (U) scattering processes at low T. The low-T, thermal conductivity (κ) of the compounds is strongly dominated by the electronic contribution, and exhibits a rare linear T-dependence below 10 K. However, high-T, κ (T) shows the usual 1/T -dependence, dominated by the U-scattering process. The electron-phonon coupling parameters, estimated from the low-T, specific-heat data and first-principle electronic structure calculations suggest that PdTe2 and Cu0.04PdTe2 are intermediately coupled superconductors.

Flavonoids function as antioxidants: By scavenging reactive oxygen species or by chelating iron?

NASA Astrophysics Data System (ADS)

Wuguo, Deng; Xingwang, Fang; Jilan, Wu

1997-09-01

Flavonoids have been reported to exhibit strong antioxidative activity. In the present work, a systematic mechanistic study has been performed on five flavonoids (baicalin, hesperidin, naringin, quercetin and rutin) selected according to their structural characteristics. The experimental results reveal that flavonoids function as antioxidant mainly by chelating iron ions and by scavenging peroxyl radicals whereas their OH radical scavenging effect is much less important.

High-T c superconductivity in undoped ThFeAsN.

PubMed

Shiroka, T; Shang, T; Wang, C; Cao, G-H; Eremin, I; Ott, H-R; Mesot, J

2017-07-31

Unlike the widely studied ReFeAsO series, the newly discovered iron-based superconductor ThFeAsN exhibits a remarkably high critical temperature of 30 K, without chemical doping or external pressure. Here we investigate in detail its magnetic and superconducting properties via muon-spin rotation/relaxation and nuclear magnetic resonance techniques and show that ThFeAsN exhibits strong magnetic fluctuations, suppressed below ~35 K, but no magnetic order. This contrasts strongly with the ReFeAsO series, where stoichiometric parent materials order antiferromagnetically and superconductivity appears only upon doping. The ThFeAsN case indicates that Fermi-surface modifications due to structural distortions and correlation effects are as important as doping in inducing superconductivity. The direct competition between antiferromagnetism and superconductivity, which in ThFeAsN (as in LiFeAs) occurs at already zero doping, may indicate a significant deviation of the s-wave superconducting gap in this compound from the standard s ± scenario.Exploring the interplay between the superconducting gap and the antiferromagnetic phase in Fe-based superconductors remains an open issue. Here, the authors show that Fermi-surface modifications by means of structural distortions and correlation effects are as important as doping in inducing superconductivity in undoped ThFeAsN.

Higher order mode laser beam intensity fluctuations in strong oceanic turbulence

NASA Astrophysics Data System (ADS)

Baykal, Yahya

2017-05-01

Intensity fluctuations of the higher order mode laser beams are evaluated when these beams propagate in a medium exhibiting strong oceanic turbulence. Our formulation involves the modified Rytov solution that extends the Rytov solution to cover strong turbulence as well, and our recently reported expression that relates the atmospheric turbulence structure constant to the oceanic turbulence parameters and oceanic wireless optical communication link parameters. The variations of the intensity fluctuations are reported against the changes of the ratio of temperature to salinity contributions to the refractive index spectrum, rate of dissipation of kinetic energy per unit mass of fluid, rate of dissipation of mean-squared temperature, viscosity and the source size of the higher order mode laser beam. Our results indicate that under any oceanic turbulence parameters, it is advantageous to employ higher order laser modes in reducing the scintillation noise in wireless optical communication links operating in a strongly turbulent ocean.

Second Harmonic Generation Optical Rotation Solely Attributable to Chirality in Plasmonic Metasurfaces.

PubMed

Collins, Joel T; Hooper, David C; Mark, Andrew G; Kuppe, Christian; Valev, Ventsislav Kolev

2018-05-31

Chiral plasmonic nanostructures, those lacking mirror symmetry, can be designed to manipulate the polarization of incident light resulting in chiroptical (chiral optical) effects such as circular dichroism (CD) and optical rotation (OR). Due to high symmetry sensitivity, corresponding effects in second harmonic generation (SHG-CD and SHG-OR) are typically much stronger in comparison. These nonlinear effects have long been used for chiral molecular analysis and characterization, however both linear and nonlinear optical rotation can occur even in achiral structures, if the structure is birefringent due to anisotropy. Crucially, chiroptical effects resulting from anisotropy typically exhibit a strong dependence on structural orientation. Here we report large second-harmonic generation optical rotation of ±45°, due to intrinsic chirality in a highly anisotropic helical metamaterial. The SHG intensity is found to strongly relate to the structural anisotropy, however the angle of SHG-OR is invariant under sample rotation. We show that by tuning the geometry of anisotropic nanostructures, the interaction between anisotropy, chirality, and experiment geometry can allow even greater control over the chiroptical properties of plasmonic metamaterials.

Water as a matrix for life

NASA Technical Reports Server (NTRS)

Pohorille, Andrew; Pratt, Lawrence

2006-01-01

"Follow the water" is the canonical strategy in searching for life in the universe. Conventionally, discussion of this topic is focused on how solvent supports organic chemistry sufficiently rich to seed life. Perhaps more importantly, solvent must promote self-organization of organic matter into functional structures capable of responding to environmental changes. This process is based on non-covalent interactions. They are constantly formed and broken in response to internal and external stimuli. This requires that their strength must be properly tuned. If they were too weak, the system would exhibit undesired, uncontrolled response to natural fluctuations of physical and chemical parameters. If they were too strong kinetics of biological processes would be slow and energetics costly. Non-covalent interactions are strongly mediated by the solvent. Specifically, high dielectric solvents for life are needed for solubility of polar species and flexibility of biological structures stabilized by electrostatic interactions. Water exhibits a remarkable trait that it promotes solvophobic interactions between non-polar species, which are responsible for self-organization phenomena such as the formation of cellular boundary structures, and protein folding and aggregation. Unusual temperature dependence of hydrophobic interactions - they often become stronger as temperature increases - is a consequence of the temperature insensitivity of properties of the liquid water. This contributes to the existence of robust life over a wide temperature range. Water is not the only liquid with favorable properties for supporting life. Other pure liquids or their mixtures that have high dielectric constants and simultaneously support some level of self-organization will be discussed.

First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sánchez-Ochoa, F., E-mail: fsanchez@ifuap.buap.mx; Cocoletzi, Gregorio H.; Canto, Gabriel I.

2014-06-07

We have performed ab-initio calculations to investigate the structural and electronic properties of (m,m) chiral magnesium oxide nanotubes, (m,m)MgONTs, to explore the encapsulation, inclusion, and adsorption of dyes (organic molecules) such as Indigo (IND). Studies start by determining the structural parameters of the MgO nanotubes with different diameters and the IND. The indigo encapsulation into the MgONT is studied considering four (m,m) chiralities which yield 4 different NT diameters. In the endohedral functionalization, the indigo is within the NT at a tilt angle as in previous theoretical studies of organic molecules inside carbon and boron-nitride nanotubes. Results show that themore » encapsulation is a strong exothermic process with the m = 6 case exhibiting the largest encapsulation energy. It is also explored the indigo adsorption on the NT surface in the parallel and perpendicular configurations. The perpendicular configuration of the IND adsorption on the (8,8)MgONT exhibits the largest energy. The indigo inclusion within the NTs meets a potential barrier when m < 6, however this barrier diminishes as the index increases. Additionally, we have determined the total density of states (DOS), partial DOS, electron charge redistributions, and the highest occupied molecular orbital–lowest unoccupied molecular orbital levels for the NTs with m = 6. Very strong binding energies and electron charge transfer from the IND to NTs is present in the atomic structures.« less

The load and release characteristics on a strong cationic ion-exchange fiber: kinetics, thermodynamics, and influences.

PubMed

Yuan, Jing; Gao, Yanan; Wang, Xinyu; Liu, Hongzhuo; Che, Xin; Xu, Lu; Yang, Yang; Wang, Qifang; Wang, Yan; Li, Sanming

2014-01-01

Ion-exchange fibers were different from conventional ion-exchange resins in their non-cross-linked structure. The exchange was located on the surface of the framework, and the transport resistance reduced significantly, which might mean that the exchange is controlled by an ionic reaction instead of diffusion. Therefore, this work aimed to investigate the load and release characteristics of five model drugs with the strong cationic ion-exchange fiber ZB-1. Drugs were loaded using a batch process and released in United States Pharmacopoeia (USP) dissolution apparatus 2. Opposing exchange kinetics, suitable for the special structure of the fiber, were developed for describing the exchange process with the help of thermodynamics, which illustrated that the load was controlled by an ionic reaction. The molecular weight was the most important factor to influence the drug load and release rate. Strong alkalinity and rings in the molecular structures made the affinity between the drug and fiber strong, while logP did not cause any profound differences. The drug-fiber complexes exhibited sustained release. Different kinds and concentrations of counter ions or different amounts of drug-fiber complexes in the release medium affected the release behavior, while the pH value was independent of it. The groundwork for in-depth exploration and further application of ion-exchange fibers has been laid.

The load and release characteristics on a strong cationic ion-exchange fiber: kinetics, thermodynamics, and influences

PubMed Central

Yuan, Jing; Gao, Yanan; Wang, Xinyu; Liu, Hongzhuo; Che, Xin; Xu, Lu; Yang, Yang; Wang, Qifang; Wang, Yan; Li, Sanming

2014-01-01

Ion-exchange fibers were different from conventional ion-exchange resins in their non-cross-linked structure. The exchange was located on the surface of the framework, and the transport resistance reduced significantly, which might mean that the exchange is controlled by an ionic reaction instead of diffusion. Therefore, this work aimed to investigate the load and release characteristics of five model drugs with the strong cationic ion-exchange fiber ZB-1. Drugs were loaded using a batch process and released in United States Pharmacopoeia (USP) dissolution apparatus 2. Opposing exchange kinetics, suitable for the special structure of the fiber, were developed for describing the exchange process with the help of thermodynamics, which illustrated that the load was controlled by an ionic reaction. The molecular weight was the most important factor to influence the drug load and release rate. Strong alkalinity and rings in the molecular structures made the affinity between the drug and fiber strong, while logP did not cause any profound differences. The drug–fiber complexes exhibited sustained release. Different kinds and concentrations of counter ions or different amounts of drug–fiber complexes in the release medium affected the release behavior, while the pH value was independent of it. The groundwork for in-depth exploration and further application of ion-exchange fibers has been laid. PMID:25114504

Development of a new benzophenone-diketopiperazine-type potent antimicrotubule agent possessing a 2-pyridine structure.

PubMed

Hayashi, Yoshiki; Takeno, Haruka; Chinen, Takumi; Muguruma, Kyohei; Okuyama, Kohei; Taguchi, Akihiro; Takayama, Kentaro; Yakushiji, Fumika; Miura, Masahiko; Usui, Takeo; Hayashi, Yoshio

2014-10-09

A new benzophenone-diketopiperazine-type potent antimicrotubule agent was developed by modifying the structure of the clinical candidate plinabulin (1). Although the right-hand imidazole ring with a branched alkyl chain at the 5-position in 1 was critical for the potency of the antimicrotubule activity, we successfully substituted this moiety with a simpler 2-pyridyl structure by converting the left-hand ring from a phenyl to a benzophenone structure without decreasing the potency. The resultant compound 6b (KPU-300) exhibited a potent cytotoxicity, with an IC50 value of 7.0 nM against HT-29 cells, by strongly binding to tubulin (K d = 1.3 μM) and inducing microtubule depolymerization.

A VO-seeded Approach for the Growth of Star-shaped VO2 and V2O5 Nanocrystals: Facile Synthesis Structural Characterization and Elucidation of Electronic Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

L Whittaker; J Velazquez; S Banerjee

2011-12-31

Obtaining shape and size control of strongly correlated materials is imperative to obtain a fundamental understanding of the influence of finite size and surface restructuring on electronic instabilities in the proximity of the Fermi level. We present here a novel synthetic approach that takes advantage of the intrinsic octahedral symmetry of rock-salt-structured VO to facilitate the growth of six-armed nanocrystallites of related, technologically important binary vanadium oxides VO2 and V2O5. The prepared nanostructures exhibit clear six-fold symmetry and most notably show remarkable retention of electronic structure. The latter has been evidenced through extensive X-ray absorption spectroscopy measurements.

EGCG assisted green synthesis of ZnO nanopowders: Photodegradative, antimicrobial and antioxidant activities

NASA Astrophysics Data System (ADS)

Suresh, D.; Udayabhanu; Nethravathi, P. C.; Lingaraju, K.; Rajanaika, H.; Sharma, S. C.; Nagabhushana, H.

2015-02-01

Zinc oxide nanopowders were synthesized by solution combustion method using Epigallocatechin gallate (EGCG) a tea catechin as fuel. The structure and morphology of the product was characterized by Powder X-ray Diffraction, Scanning Electron Microscopy, photoluminescence and UV-Visible spectroscopy. The nanopowders (Nps) were subjected to photocatalytic and biological activities such as antimicrobial and antioxidant studies. PXRD patterns demonstrate that the formed product belongs to hexagonal wurtzite system. SEM images show that the particles are agglomerated to form sponge like structure and the average crystallite sizes were found to be ∼10-20 nm. PL spectra exhibit broad and strong peak at 590 nm due to the Zn-vacancies, and O-vacancies. The prepared ZnO Nps exhibit excellent photocatalytic activity for the photodegradation of malachite green (MG) and methylene blue (MB) indicating that the ZnO NPs are potential photocatalytic semiconductor materials. ZnO NPs exhibit significant bactericidal activity against Klebsiella aerogenes, Pseudomonas aeruginosa, Escherichia coli and Staphylococcus aureus using the agar well diffusion method. Furthermore, the ZnO nano powders show good antioxidant activity by potentially scavenging DPPH radicals. The study successfully demonstrates synthesis of ZnO NPs by simple ecofriendly route employing EGCG as fuel that exhibit superior photodegradative, antibacterial and antioxidant activities.

Local structural distortion and electrical transport properties of Bi(Ni 1/2Ti 1/2)O 3 perovskite under high pressure

DOE PAGES

Zhu, Jinlong; Yang, Liuxiang; Wang, Hsiu -Wen; ...

2015-12-16

Perovskite-structure materials generally exhibit local structural distortions that are distinct from long-range, average crystal structure. The characterization of such distortion is critical to understanding the structural and physical properties of materials. In this work, we combined Pair Distribution Function (PDF) technique with Raman spectroscopy and electrical resistivity measurement to study Bi(Ni 1/2Ti 1/2)O 3 perovskite under high pressure. PDF analysis reveals strong local structural distortion at ambient conditions. As pressure increases, the local structure distortions are substantially suppressed and eventually vanish around 4 GPa, leading to concurrent changes in the electronic band structure and anomalies in the electrical resistivity. Wemore » find, consistent with PDF analysis, Raman spectroscopy data suggest that the local structure changes to a higher ordered state at pressures above 4 GPa.« less

Local structural distortion and electrical transport properties of Bi(Ni1/2Ti1/2)O3 perovskite under high pressure.

PubMed

Zhu, Jinlong; Yang, Liuxiang; Wang, Hsiu-Wen; Zhang, Jianzhong; Yang, Wenge; Hong, Xinguo; Jin, Changqing; Zhao, Yusheng

2015-12-16

Perovskite-structure materials generally exhibit local structural distortions that are distinct from long-range, average crystal structure. The characterization of such distortion is critical to understanding the structural and physical properties of materials. In this work, we combined Pair Distribution Function (PDF) technique with Raman spectroscopy and electrical resistivity measurement to study Bi(Ni1/2Ti1/2)O3 perovskite under high pressure. PDF analysis reveals strong local structural distortion at ambient conditions. As pressure increases, the local structure distortions are substantially suppressed and eventually vanish around 4 GPa, leading to concurrent changes in the electronic band structure and anomalies in the electrical resistivity. Consistent with PDF analysis, Raman spectroscopy data suggest that the local structure changes to a higher ordered state at pressures above 4 GPa.

Infrared observations of OB star formation in NGC 6334

NASA Technical Reports Server (NTRS)

Harvey, P. M.; Gatley, I.

1982-01-01

Infrared photometry and maps from 2 to 100 microns are presented for three of the principal far infrared sources in NGC 6334. Each region is powered by two or more very young stars. The distribution of dust and ionized gas is probably strongly affected by the presence of the embedded stars; one of the sources is a blister H II region, another has a bipolar structure, and the third exhibits asymmetric temperature structure. The presence of protostellar objects throughout the region suggests that star formation has occurred nearly simultaneously in the whole molecular cloud rather than having been triggered sequentially from within.

First-principles study of giant thermoelectric power in incommensurate TlInSe2

NASA Astrophysics Data System (ADS)

Ishikawa, M.; Nakayama, T.; Wakita, K.; Shim, Y. G.; Mamedov, N.

2018-04-01

Ternary thallium compound TlInSe2 exhibits a giant Seebeck effect below around 410 K, where Tl atoms form one dimensional incommensurate (IC) arrays. To clarify the origin of large thermoelectric power in the IC phase, the electronic properties of Tl-atom super-structured TlInSe2 were studied using the first-principles calculations. It was shown that the super-structures induce strong binding states between Se-p orbitals in the nearest neighboring layers and produce large density of states near lower conduction bands, which might be one of the origins to produce large thermoelectric power.

Synthesis and structure of a heptanuclear nickel(II) complex uniquely exhibiting four distinct binding modes, two of which are novel, for a hydroxamate ligand.

PubMed

Gaynor, Declan; Starikova, Zoya A; Ostrovsky, Sergei; Haase, Wolfgang; Nolan, Kevin B

2002-03-07

The reaction of 2-(dimethylamino)phenylhydroxamic acid (2-dmAphaH) with NiSO(4).6H2O gives the complex [Ni7(2-dmAphaH-1)2(2-dmApha)8(H2O)2]SO(4).15H2O uniquely exhibiting four distinct hydroxamate binding modes, two of which are novel, and showing both antiferromagnetic and ferromagnetic interactions in contrast to [Cu5(2-dmAphaH-1)4(HSO4)2(MeOH)2].2MeOH, a strongly antiferromagnetic metallacrown formed with CuSO(4).5H2O.

ATMOSPHERIC CIRCULATION OF BROWN DWARFS: JETS, VORTICES, AND TIME VARIABILITY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Xi; Showman, Adam P., E-mail: xiz@lpl.arizona.edu

2014-06-10

A variety of observational evidence demonstrates that brown dwarfs exhibit active atmospheric circulations. In this study we use a shallow-water model to investigate the global atmospheric dynamics in the stratified layer overlying the convective zone on these rapidly rotating objects. We show that the existence and properties of the atmospheric circulation crucially depend on key parameters including the energy injection rate and radiative timescale. Under conditions of strong internal heat flux and weak radiative dissipation, a banded flow pattern comprised of east-west jet streams spontaneously emerges from the interaction of atmospheric turbulence with the planetary rotation. In contrast, when themore » internal heat flux is weak and/or radiative dissipation is strong, turbulence injected into the atmosphere damps before it can self-organize into jets, leading to a flow dominated by transient eddies and isotropic turbulence instead. The simulation results are not very sensitive to the form of the forcing. Based on the location of the transition between jet-dominated and eddy-dominated regimes, we suggest that many brown dwarfs may exhibit atmospheric circulations dominated by eddies and turbulence (rather than jets) due to the strong radiative damping on these worlds, but a jet structure is also possible under some realistic conditions. Our simulated light curves capture important features from observed infrared light curves of brown dwarfs, including amplitude variations of a few percent and shapes that fluctuate between single-peak and multi-peak structures. More broadly, our work shows that the shallow-water system provides a useful tool to illuminate fundamental aspects of the dynamics on these worlds.« less

Strong population genetic structure and contrasting demographic histories for the small-spotted catshark (Scyliorhinus canicula) in the Mediterranean Sea

PubMed Central

Kousteni, V; Kasapidis, P; Kotoulas, G; Megalofonou, P

2015-01-01

Coastal and demersal chondrichthyans, such as the small-spotted catshark, are expected to exhibit genetic differentiation in areas of complex geomorphology like the Mediterranean Basin because of their limited dispersal ability. To test this hypothesis, we used a fragment of the mitochondrial cytochrome c oxidase subunit I gene and 12 nuclear microsatellite loci in order to investigate the genetic structure and historical demography of this species, and to identify potential barriers to gene flow. Samples were collected from the Balearic Islands, the Algerian Basin, the Ionian Sea, the Corinthian Gulf and various locations across the Aegean Sea. Additional sequences from the Atlantic and the Levantine Basin retrieved from GenBank were included in the mitochondrial DNA analysis. Both mitochondrial and nuclear microsatellite DNA data revealed a strong genetic subdivision, mainly between the western and eastern Mediterranean, whereas the Levantine Basin shared haplotypes with both areas. The geographic isolation of the Mediterranean basins seems to enforce the population genetic differentiation of the species, with the deep sea acting as a strong barrier to its dispersal. Contrasting historical demographic patterns were also observed in different parts of the species' distribution, most notably a population growth trend in the western Mediterranean/Atlantic area and a slight decreasing one in the Aegean Sea. The different effects of the Pleistocene glacial periods on the habitat availability may explain the contrasting demographic patterns observed. The current findings suggest that the small-spotted catshark exhibits several genetic stocks in the Mediterranean, although further study is needed. PMID:25469687

Strong efficiency improvement in dye-sensitized solar cells by novel multi-dimensional TiO2 photoelectrode

NASA Astrophysics Data System (ADS)

Zhao, Fengyang; Ma, Rong; Jiang, Yongjian

2018-03-01

Titanium dioxide (TiO2) based dye-sensitized solar cells (DSSCs) often exhibit superior power conversion performance. Here we report a DSSC with novel hierarchical TiO2 composite structure (TCS) composed of anatase TiO2 micro-spheres and rutile TiO2 nanobelt framework by hydrothermal approach for high-performance. As photoanode, the TCS based DSSC shows a strong efficiency enhancement by 58% compared with Degussa TiO2 (P25)-DSSC (4.33%). The excellent performance is mainly attribute to its special multi-dimensional structures of TiO2: much active sites of 0D nanoparticle with exposed excellent {001} facet, special electronic transmission channel of 1D nanobelt, good dye adsorption capacity of 2D nanosheet and high light scattering ability of 3D micro-spheres. The novel multi-dimensional TCS materials will open up a new avenue to the electronic devices fields.

The relationship of character structure to persuasive communication in advertising.

PubMed

Chatterjee, Anindya; Hunt, James M

2005-02-01

The persuasive effect of character structure--defined as a person's organized set of drives, dispositions, and satisfactions with which they approach the world--was assessed in the context of printed advertising. Subjects were exposed to one of two levels of argument strength (strong versus weak) and one of two levels of message spokesperson (celebrity versus noncelebrity) in a printed-advertising task. Subjects classified as Other-directed, individuals who possess a strong need to get along with others, exhibited greater attitudinal responsiveness to the test advertisement as measured on a composite attitude scale than did those classified as Inner-directed, needing to get ahead, or succeed. Other-directed subjects' attitude scores were more responsive to the message source than were the comparable scores of Inner-directed subjects. Results regarding argument strength were not significant but suggest that Other-directed attitudes are influenced by a combination of textual arguments and social cues.

Calcareous nannofossil evidence for the existence of the Gulf Stream during the late Maastrichtian

USGS Publications Warehouse

Watkins, D.K.; ,

2005-01-01

Upper Maastrichtian calcareous nannofossil assemblages, from eight cores on the South Carolina Coastal Plain (onshore set) and three deep sea drilling sites from the continental slope and abyssal hills (offshore set), were analyzed by correlation and principal component analysis to examine the ancient surface water thermal structure. In addition, a temperature index derived from independently published paleobiogeographic information was applied to the sample data. All three methods indicate a strong separation of the samples into onshore and offshore sets, with the offshore data set exhibiting significantly warmer paleotemperatures. The great disparity between these two sample sets indicates that there was a strong thermal contrast between the onshore and offshore surface water masses that persisted throughout the late Maastrichtian despite evident shortterm changes in fertility, productivity, and community structure. This suggests the Gulf Stream was present as a major oceanographic feature during the late Maastrichtian. Copyright 2005 by the American Geophysical Union.

Topological semimetal in honeycomb lattice LnSI

NASA Astrophysics Data System (ADS)

Nie, Simin; Xu, Gang; Prinz, Fritz B.; Zhang, Shou-cheng

2017-10-01

Recognized as elementary particles in the standard model, Weyl fermions in condensed matter have received growing attention. However, most of the previously reported Weyl semimetals exhibit rather complicated electronic structures that, in turn, may have raised questions regarding the underlying physics. Here, we report promising topological phases that can be realized in specific honeycomb lattices, including ideal Weyl semimetal structures, 3D strong topological insulators, and nodal-line semimetal configurations. In particular, we highlight a semimetal featuring both Weyl nodes and nodal lines. Guided by this model, we showed that GdSI, the long-perceived ideal Weyl semimetal, has two pairs of Weyl nodes residing at the Fermi level and that LuSI (YSI) is a 3D strong topological insulator with the right-handed helical surface states. Our work provides a mechanism to study topological semimetals and proposes a platform for exploring the physics of Weyl semimetals as well as related device designs.

Stability of Medium-Bridged Twisted Amides in Aqueous Solutions

PubMed Central

Szostak, Michal; Yao, Lei; Aubé, Jeffrey

2012-01-01

“Twisted” amides containing non-standard dihedral angles are typically hypersensitive to hydrolysis, a feature that has stringently limited their utility in water. We have synthesized a series of bridged lactams that contain a twisted amide linkage but which exhibit enhanced stability in aqueous environments. Many of these compounds were extracted unchanged from aqueous mixtures ranging from the strongly basic to the strongly acidic. NMR experiments showed that tricyclic lactams undergo reversible hydrolysis at extreme pH ranges, but that a number of compounds in this structure class are indefinitely stable under physiologically relevant pH conditions; one bicyclic example was additionally water-soluble. We examined the effect of structure on the reversibility of amide bond hydrolysis, which we attributed to the transannular nature of the amino acid analogs. These data suggest that medium-bridged lactams of these types should provide useful platforms for studying the behavior of twisted amides in aqueous systems. PMID:19178141

Topological semimetal in honeycomb lattice LnSI.

PubMed

Nie, Simin; Xu, Gang; Prinz, Fritz B; Zhang, Shou-Cheng

2017-10-03

Recognized as elementary particles in the standard model, Weyl fermions in condensed matter have received growing attention. However, most of the previously reported Weyl semimetals exhibit rather complicated electronic structures that, in turn, may have raised questions regarding the underlying physics. Here, we report promising topological phases that can be realized in specific honeycomb lattices, including ideal Weyl semimetal structures, 3D strong topological insulators, and nodal-line semimetal configurations. In particular, we highlight a semimetal featuring both Weyl nodes and nodal lines. Guided by this model, we showed that GdSI, the long-perceived ideal Weyl semimetal, has two pairs of Weyl nodes residing at the Fermi level and that LuSI (YSI) is a 3D strong topological insulator with the right-handed helical surface states. Our work provides a mechanism to study topological semimetals and proposes a platform for exploring the physics of Weyl semimetals as well as related device designs.

Structural basis for the antifolding activity of a molecular chaperone

NASA Astrophysics Data System (ADS)

Huang, Chengdong; Rossi, Paolo; Saio, Tomohide; Kalodimos, Charalampos G.

2016-09-01

Molecular chaperones act on non-native proteins in the cell to prevent their aggregation, premature folding or misfolding. Different chaperones often exert distinct effects, such as acceleration or delay of folding, on client proteins via mechanisms that are poorly understood. Here we report the solution structure of SecB, a chaperone that exhibits strong antifolding activity, in complex with alkaline phosphatase and maltose-binding protein captured in their unfolded states. SecB uses long hydrophobic grooves that run around its disk-like shape to recognize and bind to multiple hydrophobic segments across the length of non-native proteins. The multivalent binding mode results in proteins wrapping around SecB. This unique complex architecture alters the kinetics of protein binding to SecB and confers strong antifolding activity on the chaperone. The data show how the different architectures of chaperones result in distinct binding modes with non-native proteins that ultimately define the activity of the chaperone.

Strong gravity and structure of topological solitons

NASA Astrophysics Data System (ADS)

Rybakov, Yu. P.

The unification of Skyrme and Faddeev chiral models describing baryons and leptons respectively as topological solitons is suggested within the framework of 16-spinor field ψ = ψ1 ⊕ ψ2 nonlinear model containing two 8-semispinors ψ1 and ψ2. Using Brioschi identity for 8-spinors and special structure of the Higgs potential V implying the spontaneous symmetry breaking, it is possible to realize topological soliton-like excitations of two kinds due to the choice of S2- or S3- manifolds as phase spaces. The interactions with electromagnetic, Yang--Mills and gravitational fields are exhibited through the extention of derivatives via gauge invariance principle. Specific inclusion in the Higgs potential of the Kretschmann gravitational invariant K = RμνσλRμνσλ/48 permits one to obtain the strong gravity behavior at small distances and guarantee the correspondence with Quantum Mechanics at large distances.

Topological semimetal in honeycomb lattice LnSI

PubMed Central

Nie, Simin; Xu, Gang; Prinz, Fritz B.; Zhang, Shou-cheng

2017-01-01

Recognized as elementary particles in the standard model, Weyl fermions in condensed matter have received growing attention. However, most of the previously reported Weyl semimetals exhibit rather complicated electronic structures that, in turn, may have raised questions regarding the underlying physics. Here, we report promising topological phases that can be realized in specific honeycomb lattices, including ideal Weyl semimetal structures, 3D strong topological insulators, and nodal-line semimetal configurations. In particular, we highlight a semimetal featuring both Weyl nodes and nodal lines. Guided by this model, we showed that GdSI, the long-perceived ideal Weyl semimetal, has two pairs of Weyl nodes residing at the Fermi level and that LuSI (YSI) is a 3D strong topological insulator with the right-handed helical surface states. Our work provides a mechanism to study topological semimetals and proposes a platform for exploring the physics of Weyl semimetals as well as related device designs. PMID:28928149

Reproduction and optical analysis of Morpho-inspired polymeric nanostructures

NASA Astrophysics Data System (ADS)

Tippets, Cary A.; Fu, Yulan; Jackson, Anne-Martine; Donev, Eugenii U.; Lopez, Rene

2016-06-01

The brilliant blue coloration of the Morpho rhetenor butterfly originates from complex nanostructures found on the surface of its wings. The Morpho butterfly exhibits strong short-wavelength reflection and a unique two-lobe optical signature in the incident (θ) and reflected (ϕ) angular space. Here, we report the large-area fabrication of a Morpho-like structure and its reproduction in perfluoropolyether. Reflection comparisons of periodic and quasi-random ‘polymer butterfly’ nanostructures show similar normal-incidence spectra but differ in the angular θ-ϕ dependence. The periodic sample shows strong specular reflection and simple diffraction. However, the quasi-random sample produces a two-lobe angular reflection pattern with minimal specular refection, approximating the real butterfly’s optical behavior. Finite-difference time-domain simulations confirm that this pattern results from the quasi-random periodicity and highlights the significance of the inherent randomness in the Morpho’s photonic structure.

Sucralose Destabilization of Protein Structure.

PubMed

Chen, Lee; Shukla, Nimesh; Cho, Inha; Cohn, Erin; Taylor, Erika A; Othon, Christina M

2015-04-16

Sucralose is a commonly employed artificial sweetener that behaves very differently than its natural disaccharide counterpart, sucrose, in terms of its interaction with biomolecules. The presence of sucralose in solution is found to destabilize the native structure of two model protein systems: the globular protein bovine serum albumin and an enzyme staphylococcal nuclease. The melting temperature of these proteins decreases as a linear function of sucralose concentration. We correlate this destabilization to the increased polarity of the molecule. The strongly polar nature is manifested as a large dielectric friction exerted on the excited-state rotational diffusion of tryptophan using time-resolved fluorescence anisotropy. Tryptophan exhibits rotational diffusion proportional to the measured bulk viscosity for sucrose solutions over a wide range of concentrations, consistent with a Stokes-Einstein model. For sucralose solutions, however, the diffusion is dependent on the concentration, strongly diverging from the viscosity predictions, and results in heterogeneous rotational diffusion.

Electronic structure of BaNi2As2

NASA Astrophysics Data System (ADS)

Zhou, Bo; Xu, Min; Zhang, Yan; Xu, Gang; He, Cheng; Yang, L. X.; Chen, Fei; Xie, B. P.; Cui, Xiao-Yu; Arita, Masashi; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki; Dai, X.; Feng, D. L.

2011-01-01

BaNi2As2, with a first-order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local-density approximation calculations, revealing similar large electronlike bands around M¯ and differences along Γ¯-X¯. We further show that the electronic structure of BaNi2As2 is distinct from that of the sibling iron pnictides. Particularly, there is no signature of band folding, indicating no collinear spin-density-wave-related magnetic ordering. Moreover, across the strong first-order phase transition, the band shift exhibits a hysteresis, which is directly related to the significant lattice distortion in BaNi2As2.

Strong underwater adhesives made by self-assembling multi-protein nanofibres.

PubMed

Zhong, Chao; Gurry, Thomas; Cheng, Allen A; Downey, Jordan; Deng, Zhengtao; Stultz, Collin M; Lu, Timothy K

2014-10-01

Many natural underwater adhesives harness hierarchically assembled amyloid nanostructures to achieve strong and robust interfacial adhesion under dynamic and turbulent environments. Despite recent advances, our understanding of the molecular design, self-assembly and structure-function relationships of these natural amyloid fibres remains limited. Thus, designing biomimetic amyloid-based adhesives remains challenging. Here, we report strong and multi-functional underwater adhesives obtained from fusing mussel foot proteins (Mfps) of Mytilus galloprovincialis with CsgA proteins, the major subunit of Escherichia coli amyloid curli fibres. These hybrid molecular materials hierarchically self-assemble into higher-order structures, in which, according to molecular dynamics simulations, disordered adhesive Mfp domains are exposed on the exterior of amyloid cores formed by CsgA. Our fibres have an underwater adhesion energy approaching 20.9 mJ m(-2), which is 1.5 times greater than the maximum of bio-inspired and bio-derived protein-based underwater adhesives reported thus far. Moreover, they outperform Mfps or curli fibres taken on their own and exhibit better tolerance to auto-oxidation than Mfps at pH ≥ 7.0.

Development and Implementation of a Transversely Isotropic Hyperelastic Constitutive Model With Two Fiber Families to Represent Anisotropic Soft Biological Tissues

DTIC Science & Technology

2014-06-01

brain tissue and skeletal muscles , is also discussed. transversely isotropic hyperelastic, two fiber families, nearly incompressible, anisotropic...comprised of fibrous structures, such as muscles , ligaments, tendons, intervertebral discs and the brain, often exhibit strong anisotropy along these fiber ...directions, e.g., collagen fibers of the cornea, striated muscle fibers in skeletal muscles , multiple axonal directions within the brain. In each case

LaRC(TM)-IA Copolyimides

NASA Technical Reports Server (NTRS)

St. Clair, Terry L.; Chang, Alice C.

1995-01-01

Copolyimides modified versions of LaRC(TM)-IA thermoplastic polyimide formulated by incorporating moieties of 3,3',4,4'-benzophenonetetracarboxylic dianhydride (BTDA) and, alternatively, isophthaloyldiphthalic anhydride (IDPA) into LaRC(TM)-IA polymer backbones. Exhibit higher glass-transition temperatures and retain greater fractions of lower-temperature shear moduli at higher temperatures. Copolyimides spun into fibers or used as adhesives, molding powders, or matrix resins in many applications, especially in fabrication of strong, lightweight structural components of aircraft.

Engineered Protein Polymers

DTIC Science & Technology

2010-05-31

To investigate the templation of metal nanoparticles as well as soluble metal dependent assembly on the C homopolymer. Grant/Contract Title: (YIP...grey (left). The chemical structures of the small molecules 1,25-dihydroxyvitamin D3, all-trans retinol and curcumin are shown (right). Grant...exhibited strong pentamer bands. Binding to all-trans retinol and curcumin . Variants L37A, L44A, V47A, L51A, I58A and L61A demonstrated dramatic

Building 3D Layer-by-Layer Graphene-Gold Nanoparticle Hybrid Architecture with Tunable Interlayer Distance

DTIC Science & Technology

2014-06-26

supercapacitors .11 On the other hand, because of the anisotropic graphene structure, it exhibits strong direction- dependent properties, including...GNPs has the advantage of increased surface area for supercapacitor .11 2. EXPERIMENTAL SECTION 2.1. Materials and Instruments. All chemicals and...rectangular, which means that this material has good potential for applications such as supercapacitors .22 In an ideal situation, it can be envisioned that

Preparation of Tunable 3D Pillared Carbon Nanotube-Graphene Networks for High-Performance Capacitance

DTIC Science & Technology

2011-01-01

nanotubes ( CNTs ) and two-dimensional (2D) single-atomic layer graphene, have been demonstrated to show superior thermal, electrical, and mechanical...and the much weaker van der Waals interaction in the transverse direction between the layers, how- ever, CNTs and graphene exhibit strong direction...structure are governed by the minimum interpillar distance (MIPD) and the CNT -pillar length (PL) (Figure 1a). Some successes in fabricating randomly

Spectral plasmonic effect in the nano-cavity of dye-doped nanosphere-based photonic crystals.

PubMed

Yadav, Ashish; Danesh, Mohammad; Zhong, Liubiao; Cheng, Gary J; Jiang, Lin; Chi, Lifeng

2016-04-22

We demonstrated three-dimensional PMMA-based photonic crystal (3D-PC) nanostructures attached to Au nanoparticles (AuNPs), which undergo self-organization into super lattice planes and enhance the fluorescence properties. This new structure exhibited interesting tunable spectral, peak broadening plasmonic behavior because of strong plasmonic interaction at high laser powers. The presented work provides an important tool to improve the efficiency of dye laser applications.

Structural characterization of ZnO thin films grown on various substrates by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Novotný, M.; Čížek, J.; Kužel, R.; Bulíř, J.; Lančok, J.; Connolly, J.; McCarthy, E.; Krishnamurthy, S.; Mosnier, J.-P.; Anwand, W.; Brauer, G.

2012-06-01

ZnO thin films were grown by pulsed laser deposition on three different substrates: sapphire (0 0 0 1), MgO (1 0 0) and fused silica (FS). The structure and morphology of the films were characterized by x-ray diffraction and scanning electron microscopy and defect studies were carried out using slow positron implantation spectroscopy (SPIS). Films deposited on all substrates studied in this work exhibit the wurtzite ZnO structure and are characterized by an average crystallite size of 20-100 nm. However, strong differences in the microstructure of films deposited on various substrates were found. The ZnO films deposited on MgO and sapphire single-crystalline substrates exhibit local epitaxy, i.e. a well-defined relation between film crystallites and the substrate. Domains with different orientation relationships with the substrate were found in both films. On the other hand, the film deposited on the FS substrate exhibits fibre texture with random lateral orientation of crystallites. Extremely high compressive in-plane stress of σ ˜ 14 GPa was determined in the film deposited on the MgO substrate, while the film deposited on sapphire is virtually stress-free, and the film deposited on the FS substrate exhibits a tensile in-plane stress of σ ˜ 0.9 GPa. SPIS investigations revealed that the concentration of open-volume defects in the ZnO films is substantially higher than that in a bulk ZnO single crystal. Moreover, the ZnO films deposited on MgO and sapphire single-crystalline substrates exhibit a significantly higher density of defects than the film deposited on the amorphous FS substrate.

Three-dimensional graphene-polypyrrole hybrid electrochemical actuator

NASA Astrophysics Data System (ADS)

Liu, Jia; Wang, Zhi; Zhao, Yang; Cheng, Huhu; Hu, Chuangang; Jiang, Lan; Qu, Liangti

2012-11-01

The advancement of mechanical actuators benefits from the development of new structural materials with prominent properties. A novel three-dimensional (3D) hydrothermally converted graphene and polypyrrole (G-PPy) hybrid electrochemical actuator is presented, which is prepared via a convenient hydrothermal process, followed by in situ electropolymerization of pyrrole. The 3D pore-interconnected G-PPy pillar exhibits strong actuation responses superior to pure graphene and PPy film. In response to the low potentials of +/-0.8 V, the saturated strain of 3D G-PPy pillar can reach a record of 2.5%, which is more than 10 times higher than that of carbon nanotube film and about 3 times that of unitary graphene film under an applied potential of +/-1.2 V. Also, the 3D G-PPy actuator exhibits high actuation durability with high operating load as demonstrated by an 11 day continuous measurement. Finally, a proof-of-concept application of 3D G-PPy as smart filler for on/off switch is also demonstrated, which indicates the great potential of the 3D G-PPy structure developed in this study for advanced actuator systems.The advancement of mechanical actuators benefits from the development of new structural materials with prominent properties. A novel three-dimensional (3D) hydrothermally converted graphene and polypyrrole (G-PPy) hybrid electrochemical actuator is presented, which is prepared via a convenient hydrothermal process, followed by in situ electropolymerization of pyrrole. The 3D pore-interconnected G-PPy pillar exhibits strong actuation responses superior to pure graphene and PPy film. In response to the low potentials of +/-0.8 V, the saturated strain of 3D G-PPy pillar can reach a record of 2.5%, which is more than 10 times higher than that of carbon nanotube film and about 3 times that of unitary graphene film under an applied potential of +/-1.2 V. Also, the 3D G-PPy actuator exhibits high actuation durability with high operating load as demonstrated by an 11 day continuous measurement. Finally, a proof-of-concept application of 3D G-PPy as smart filler for on/off switch is also demonstrated, which indicates the great potential of the 3D G-PPy structure developed in this study for advanced actuator systems. Electronic supplementary information (ESI) available: Experimental setup for fabrication of G-PPy hybrid structure, and movie showing the on/off response of G-PPy filler. See DOI: 10.1039/c2nr32699j

Dispersal ability and habitat requirements determine landscape-level genetic patterns in desert aquatic insects.

PubMed

Phillipsen, Ivan C; Kirk, Emily H; Bogan, Michael T; Mims, Meryl C; Olden, Julian D; Lytle, David A

2015-01-01

Species occupying the same geographic range can exhibit remarkably different population structures across the landscape, ranging from highly diversified to panmictic. Given limitations on collecting population-level data for large numbers of species, ecologists seek to identify proximate organismal traits-such as dispersal ability, habitat preference and life history-that are strong predictors of realized population structure. We examined how dispersal ability and habitat structure affect the regional balance of gene flow and genetic drift within three aquatic insects that represent the range of dispersal abilities and habitat requirements observed in desert stream insect communities. For each species, we tested for linear relationships between genetic distances and geographic distances using Euclidean and landscape-based metrics of resistance. We found that the moderate-disperser Mesocapnia arizonensis (Plecoptera: Capniidae) has a strong isolation-by-distance pattern, suggesting migration-drift equilibrium. By contrast, population structure in the flightless Abedus herberti (Hemiptera: Belostomatidae) is influenced by genetic drift, while gene flow is the dominant force in the strong-flying Boreonectes aequinoctialis (Coleoptera: Dytiscidae). The best-fitting landscape model for M. arizonensis was based on Euclidean distance. Analyses also identified a strong spatial scale-dependence, where landscape genetic methods only performed well for species that were intermediate in dispersal ability. Our results highlight the fact that when either gene flow or genetic drift dominates in shaping population structure, no detectable relationship between genetic and geographic distances is expected at certain spatial scales. This study provides insight into how gene flow and drift interact at the regional scale for these insects as well as the organisms that share similar habitats and dispersal abilities. © 2014 John Wiley & Sons Ltd.

Ion transport and structural dynamics in homologous ammonium and phosphonium-based room temperature ionic liquids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Griffin, Philip J., E-mail: pgrif@seas.upenn.edu; Holt, Adam P.; Tsunashima, Katsuhiko

2015-02-28

Charge transport and structural dynamics in a homologous pair of ammonium and phosphonium based room temperature ionic liquids (ILs) have been characterized over a wide temperature range using broadband dielectric spectroscopy and quasi-elastic light scattering spectroscopy. We have found that the ionic conductivity of the phosphonium based IL is significantly enhanced relative to the ammonium homolog, and this increase is primarily a result of a lower glass transition temperature and higher ion mobility. Additionally, these ILs exhibit pronounced secondary relaxations which are strongly influenced by the atomic identity of the cation charge center. While the secondary relaxation in the phosphoniummore » IL has the expected Arrhenius temperature dependence characteristic of local beta relaxations, the corresponding relaxation process in the ammonium IL was found to exhibit a mildly non-Arrhenius temperature dependence in the measured temperature range—indicative of molecular cooperativity. These differences in both local and long-range molecular dynamics are a direct reflection of the subtly different inter-ionic interactions and mesoscale structures found in these homologous ILs.« less

Light Irradiation as Key to Shape and Function of Nano-Assemblies in Solution

NASA Astrophysics Data System (ADS)

Groehn, Franziska

Developing strategies to exploit solar energy become more and more important. Inspired by natural systems it is highly promising to self-assemble functional species into effective tailored supramolecular units. Here we report self-assembled polymer structures in solution, taking advantage of optical properties of hybrid structures and light responsiveness. A new type of photocatalytically active self-assembled polymer structure in aqueous solution consists of supramolecular nano-objects obtained from macroions and multivalent inorganic ``counterions'' such as nanoparticles or clusters. These can exhibit expressed selectivity or even allow catalytic reactions in solution that are not possible with the building blocks only. Further, polyelectrolyte-porphyrin nanoscale assemblies exhibit tunable optical properties including strong fluorescence and an up to 20-fold higher photocatalytic activity than without polymeric template. A different approach is to transfer light energy into mechanical energy. Here, light energy is converted into nanoscale shape changes. This route for the conversion of light is highly promising for applications in drug delivery, nanosensors and solar energy conversion. Membership of DPG, Germany ID 153159-.

Ion transport and structural dynamics in homologous ammonium and phosphonium-based room temperature ionic liquids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Griffin, Phillip J.; Holt, Adam P.; Tsunashima, Katsuhiko

2015-02-01

Charge transport and structural dynamics in a homologous pair of ammonium and phosphonium based room temperature ionic liquids (ILs) have been characterized over a wide temperature range using broadband dielectric spectroscopy and quasi-elastic light scattering spectroscopy. We have found that the ionic conductivity of the phosphonium based IL is significantly enhanced relative to the ammonium homolog, and this increase is primarily a result of a lower glass transition temperature and higher ion mobility. Additionally, these ILs exhibit pronounced secondary relaxations which are strongly influenced by the atomic identity of the cation charge center. While the secondary relaxation in the phosphoniummore » IL has the expected Arrhenius temperature dependence characteristic of local beta relaxations, the corresponding relaxation process in the ammonium IL was found to exhibit a mildly non-Arrhenius temperature dependence in the measured temperature range-indicative of molecular cooperativity. These differences in both local and long-range molecular dynamics are a direct reflection of the subtly different inter-ionic interactions and mesoscale structures found in these homologous ILs.« less

Synthesis, characterization, and modeling of new molecule-based magnets

NASA Astrophysics Data System (ADS)

Olson, Christopher Samuel

The chemical bond and its role as a mediator of magnetic exchange interaction remains an important aspect in the study of magnetic insulators and semiconductors. The M[TCNE] (M = transition metal, TCNE = tetracyanoethylene) class of organic-based magnets has attracted considerable interest since V II[TCNE]x (x ˜ 2) exhibits one of the highest critical temperatures for its class -- Tc ˜ 400 K -- in addition to highly spin-polarized conduction and valance bands (Eg ˜ 0.5 eV), thus foreseeing potential spintronic application. The magneto-structural factors underlying this exceptional behavior remain elusive, however, due to the amorphous nature of the material. To address this, a novel synthetic route was utilized to produce new polycrystalline M[TCNE] solids (whose crystal structures have been resolved) with varying transition metal centers (Ni, Mn, Fe) and lattice dimensionality (2D-3D), exhibiting a wide range of Tc (40-170 K). Spectroscopic and magnetometric studies were performed and demonstrate that in 2D [M II(TCNE)(NCMe)2]X structures (M = Ni, Mn, Fe; X = diamagnetic anion), strong ligand-to-metal transfer of electron density from the organic TCNE radical plays a significant role in the formation of magnetic exchange pathways, while single-ion anisotropy strongly influences the critical temperature and below-Tc spin disorder for magnets in this material class. Additionally, using quantum-computational modeling, magnetic spin-density transfer trends, spin-polarized electronic structures, and electronic exchange coupling constants have been identified and interpreted in terms of 3d-orbital filling and dimensionality of magnetic interaction. These findings offer new perspectives on the stabilization of magnetic order in M[TCNE] solids.

1D helix, 2D brick-wall and herringbone, and 3D interpenetration d10 metal-organic framework structures assembled from pyridine-2,6-dicarboxylic acid N-oxide.

PubMed

Wen, Li-Li; Dang, Dong-Bin; Duan, Chun-Ying; Li, Yi-Zhi; Tian, Zheng-Fang; Meng, Qing-Jin

2005-10-03

Five novel interesting d(10) metal coordination polymers, [Zn(PDCO)(H2O)2]n (PDCO = pyridine-2,6-dicarboxylic acid N-oxide) (1), [Zn2(PDCO)2(4,4'-bpy)2(H2O)2.3H2O]n (bpy = bipyridine) (2), [Zn(PDCO)(bix)]n (bix = 1,4-bis(imidazol-1-ylmethyl)benzene) (3), [Zn(PDCO)(bbi).0.5H2O]n (bbi = 1,1'-(1,4-butanediyl)bis(imidazole)) (4), and [Cd(PDCO)(bix)(1.5).1.5H2O]n (5), have been synthesized under hydrothermal conditions and structurally characterized. Polymer 1 possesses a one-dimensional (1D) helical chainlike structure with 4(1) helices running along the c-axis with a pitch of 10.090 Angstroms. Polymer 2 has an infinite chiral two-dimensional (2D) brick-wall-like layer structure in the ac plane built from achiral components, while both 3 and 4 exhibit an infinite 2D herringbone architecture, respectively extended in the ac and ab plane. Polymer 5 features a most remarkable and unique three-dimensional (3D) porous framework with 2-fold interpenetration related by symmetry, which contains channels in the b and c directions, both distributed in a rectangular grid fashion. Compounds 1-5, with systematic variation in dimensionality from 1D to 2D to 3D, are the first examples of d(10) metal coordination polymers into which pyridinedicarboxylic acid N-oxide has been introduced. In addition, polymers 1, 4, and 5 display strong blue fluorescent emissions in the solid state. Polymer 3 exhibits a strong SHG response, estimated to be approximately 0.9 times that of urea.

Microbial eukaryote plankton communities of high-mountain lakes from three continents exhibit strong biogeographic patterns.

PubMed

Filker, Sabine; Sommaruga, Ruben; Vila, Irma; Stoeck, Thorsten

2016-05-01

Microbial eukaryotes hold a key role in aquatic ecosystem functioning. Yet, their diversity in freshwater lakes, particularly in high-mountain lakes, is relatively unknown compared with the marine environment. Low nutrient availability, low water temperature and high ultraviolet radiation make most high-mountain lakes extremely challenging habitats for life and require specific molecular and physiological adaptations. We therefore expected that these ecosystems support a plankton diversity that differs notably from other freshwater lakes. In addition, we hypothesized that the communities under study exhibit geographic structuring. Our rationale was that geographic dispersal of small-sized eukaryotes in high-mountain lakes over continental distances seems difficult. We analysed hypervariable V4 fragments of the SSU rRNA gene to compare the genetic microbial eukaryote diversity in high-mountain lakes located in the European Alps, the Chilean Altiplano and the Ethiopian Bale Mountains. Microbial eukaryotes were not globally distributed corroborating patterns found for bacteria, multicellular animals and plants. Instead, the plankton community composition emerged as a highly specific fingerprint of a geographic region even on higher taxonomic levels. The intraregional heterogeneity of the investigated lakes was mirrored in shifts in microbial eukaryote community structure, which, however, was much less pronounced compared with interregional beta-diversity. Statistical analyses revealed that on a regional scale, environmental factors are strong predictors for plankton community structures in high-mountain lakes. While on long-distance scales (>10 000 km), isolation by distance is the most plausible scenario, on intermediate scales (up to 6000 km), both contemporary environmental factors and historical contingencies interact to shift plankton community structures. © 2016 John Wiley & Sons Ltd.

Application of the dressed-bound-state molecular strong-field approximation to above-threshold ionization of heteronuclear molecules: NO vs. CO.

PubMed

Busuladžić, M; Hasović, E; Becker, W; Milošević, D B

2012-10-07

We theoretically investigate high-order above-threshold ionization (HATI) of heteronuclear diatomic molecules applying the molecular strong-field approximation which includes dressing of the molecular bound state. We consider HATI of nitrogen monoxide molecules, which are characterized by the π symmetry of their highest occupied molecular orbital. We show that the HATI spectra of NO exhibit characteristic interference structures. We analyze the differences and similarities of the HATI spectra of NO molecules and the spectra of CO (σ symmetry) and O(2) (π(g) symmetry) molecules. The symmetry properties of the molecular HATI spectra governed by linearly and elliptically polarized fields are considered in detail. The yields of high-energy electrons, contributing to the plateau region of the photoelectron spectra, strongly depend on the employed ellipticity.

Ferromagnetic Switching of Knotted Vector Fields in Liquid Crystal Colloids.

PubMed

Zhang, Qiaoxuan; Ackerman, Paul J; Liu, Qingkun; Smalyukh, Ivan I

2015-08-28

We experimentally realize polydomain and monodomain chiral ferromagnetic liquid crystal colloids that exhibit solitonic and knotted vector field configurations. Formed by dispersions of ferromagnetic nanoplatelets in chiral nematic liquid crystals, these colloidal ferromagnets exhibit spontaneous long-range alignment of magnetic dipole moments of individual platelets, giving rise to a continuum of the magnetization field M(r). Competing effects of surface confinement and chirality prompt spontaneous formation and enable the optical generation of localized twisted solitonic structures with double-twist tubes and torus knots of M(r), which exhibit a strong sensitivity to the direction of weak magnetic fields ∼1  mT. Numerical modeling, implemented through free energy minimization to arrive at a field-dependent three-dimensional M(r), shows a good agreement with experiments and provides insights into the torus knot topology of observed field configurations and the corresponding physical underpinnings.

Pharmacological and structure-activity relationship evaluation of 4-aryl-1-diphenylacetyl(thio)semicarbazides.

PubMed

Wujec, Monika; Kędzierska, Ewa; Kuśmierz, Edyta; Plech, Tomasz; Wróbel, Andrzej; Paneth, Agata; Orzelska, Jolanta; Fidecka, Sylwia; Paneth, Piotr

2014-04-16

This article describes the synthesis of six 4-aryl-(thio)semicarbazides (series a and b) linked with diphenylacetyl moiety along with their pharmacological evaluation on the central nervous system in mice and computational studies, including conformational analysis and electrostatic properties. All thiosemicarbazides (series b) were found to exhibit strong antinociceptive activity in the behavioural model. Among them, compound 1-diphenylacetyl-4-(4-methylphenyl)thiosemicarbazide 1b was found to be the most potent analgesic agent, whose activity is connected with the opioid system. For compounds from series a significant anti-serotonergic effect, especially for compound 1-diphenylacetyl-4-(4-methoxyphenyl)semicarbazide 2b was observed. The computational studies strongly support the obtained results.

Roche tomography of cataclysmic variables - VIII. The irradiated and spotted dwarf nova, SS Cygni

NASA Astrophysics Data System (ADS)

Hill, C. A.; Smith, Robert Connon; Hebb, L.; Szkody, P.

2017-12-01

We present the results of our spectroscopic study of the dwarf nova SS Cyg, using Roche tomography to map the stellar surface and derive the system parameters. Given that this technique takes into account the inhomogeneous brightness distribution on the surface of the secondary star, our derived parameters are (in principle) the most robust yet found for this system. Furthermore, our surface maps reveal that the secondary star is highly spotted, with strongly asymmetric irradiation on the inner hemisphere. Moreover, by constructing Doppler tomograms of several Balmer emission lines, we find strong asymmetric emission from the irradiated secondary star, and an asymmetric accretion disc that exhibits spiral structures.

Understanding molecular structure dependence of exciton diffusion in conjugated small molecules

NASA Astrophysics Data System (ADS)

Li, Zi; Zhang, Xu; Woellner, Cristiano F.; Lu, Gang

2014-04-01

First-principles simulations are carried out to understand molecular structure dependence of exciton diffusion in a series of small conjugated molecules arranged in a disordered, crystalline, and blend structure. Exciton diffusion length (LD), lifetime, and diffusivity in four diketopyrrolopyrrole derivatives are calculated and the results compare very well with experimental values. The correlation between exciton diffusion and molecular structure is examined in detail. In the disordered molecule structure, a longer backbone length leads to a shorter exciton lifetime and a higher exciton diffusivity, but it does not change LD substantially. Removal of the end alkyl chains or the extra branch on the side alkyl chains reduces LD. In the crystalline structure, exciton diffusion exhibits a strong anisotropy whose origin can be elucidated from the intermolecular transition density interaction point of view. In the blend structure, LD increases with the crystalline ratios, which are estimated and consistent with the experimental results.

Cognitive-Processing Bias in Chinese Student Teachers with Strong and Weak Professional Identity.

PubMed

Wang, Xin-Qiang; Zhu, Jun-Cheng; Liu, Lu; Chen, Xiang-Yu

2017-01-01

Professional identity plays an important role in career development. Although many studies have examined professional identity, differences in cognitive-processing biases between Chinese student teachers with strong and weak professional identity are poorly understood. The current study adopted Tversky's social-cognitive experimental paradigm to explore cognitive-processing biases in Chinese student teachers with strong and weak professional identity. Experiment 1 showed that participants with strong professional identity exhibited stronger positive-coding bias toward positive profession-related life events, relative to that observed in those with weak professional identity. Experiment 2 showed that participants with strong professional identity exhibited greater recognition bias for previously read items, relative to that observed in those with weak professional identity. Overall, the results suggested that participants with strong professional identity exhibited greater positive cognitive-processing bias relative to that observed in those with weak professional identity.

Cognitive-Processing Bias in Chinese Student Teachers with Strong and Weak Professional Identity

PubMed Central

Wang, Xin-qiang; Zhu, Jun-cheng; Liu, Lu; Chen, Xiang-yu

2017-01-01

Professional identity plays an important role in career development. Although many studies have examined professional identity, differences in cognitive-processing biases between Chinese student teachers with strong and weak professional identity are poorly understood. The current study adopted Tversky’s social-cognitive experimental paradigm to explore cognitive-processing biases in Chinese student teachers with strong and weak professional identity. Experiment 1 showed that participants with strong professional identity exhibited stronger positive-coding bias toward positive profession-related life events, relative to that observed in those with weak professional identity. Experiment 2 showed that participants with strong professional identity exhibited greater recognition bias for previously read items, relative to that observed in those with weak professional identity. Overall, the results suggested that participants with strong professional identity exhibited greater positive cognitive-processing bias relative to that observed in those with weak professional identity. PMID:28555123

Positional effects of hydroxy groups on catalytic activity of proton-responsive half-sandwich Cp*Iridium(III) complexes

DOE PAGES

Suna, Yuki; Fujita, Etsuko; Ertem, Mehmed Z.; ...

2014-11-12

Proton-responsive half-sandwich Cp*Ir(III) complexes possessing a bipyridine ligand with two hydroxy groups at the 3,3'-, 4,4'-, 5,5'- or 6,6'-positions (3DHBP, 4DHBP, 5DHBP, or 6DHBP) were systematically investigated. UV-vis titration data provided average pK a values of the hydroxy groups on the ligands. Both hydroxy groups were found to deprotonate in the pH 4.6–5.6 range for the 4–6DHBP complexes. One of the hydroxy groups of the 3DHBP complex exhibited the low pK a value of < 0.4 because the deprotonation is facilitated by the strong intramolecular hydrogen bond formed between the generated oxyanion and the remaining hydroxy group, which in turnmore » leads to an elevated pK a value of ~13.6 for the second deprotonation step. The crystal structures of the 4– and 6DHBP complexes obtained from basic aqueous solutions revealed their deprotonated forms. The intramolecular hydrogen bond in the 3DHBP complex was also observed in the crystal structures. The catalytic activities of these complexes in aqueous phase reactions, at appropriate pH, for hydrogenation of carbon dioxide (pH 8.5), dehydrogenation of formic acid (pH 1.8), transfer hydrogenation reactions using formic acid/formate as a hydrogen source (pH 7.2 and 2.6) were investigated to compare the positional effects of the hydroxy groups. The 4– and 6DHBP complexes exhibited remarkably enhanced catalytic activities under basic conditions because of the resonance effect of the strong electrondonating oxyanions, whereas the 5DHBP complex exhibited negligible activity despite the presence of electron-donating groups. The 3DHBP complex exhibited relatively high catalytic activity at low pH owing to the one strong electron-donating oxyanion group stabilized by the intramolecular hydrogen bond. DFT calculations were employed to study the mechanism of CO₂ hydrogenation by the 4DHBP and 6DHBP complexes, and comparison of the activation free energies of the H₂ heterolysis and CO₂ insertion steps indicated that H₂ heterolysis is the rate-determining step for both complexes. The presence of a pendent base in the 6DHBP complex was found to facilitate the rate-determining step, and renders 6DHBP a more effective catalyst for formate production.« less

Metallic behavior induced by potassium doping of the trigonal antiferromagnetic insulator EuMn 2 As 2

DOE PAGES

Anand, V. K.; Johnston, D. C.

2016-07-22

Here, we report magnetic susceptibility χ, isothermal magnetization M, heat capacity C p, and electrical resistivity ρ measurements on undoped EuMn 2As 2 and K-doped Eu 0.96K 0.04Mn 2As 2 and Eu 0.93K 0.07Mn 2As 2 single crystals with the trigonal CaAl 2Si 2-type structure as a function of temperature T and magnetic field H. EuMn 2As 2 has an insulating ground state with an activation energy of 52 meV and exhibits antiferromagnetic (AFM) ordering of the Eu +2 spins S=7/2 at T N1=15 K from C p(T) and χ(T) data with a likely spin-reorientation transition at T N2=5.0 K.more » The Mn +2 3d 5 spins-5/2 exhibit AFM ordering at T N=142 K from all three types of measurements. The M(H) isotherm and χ(T) data indicate that the Eu AFM structure is both noncollinear and noncoplanar. The AFM structure of the Mn spins is also unclear. A 4% substitution of K for Eu in Eu 0.96K 0.04Mn 2As 2 is sufficient to induce a metallic ground state. We found evidence for a difference in the AFM structure of the Eu moments in the metallic crystals from that of undoped EuMn 2As 2 versus both T and H. For metallic Eu 0.96K 0.04Mn 2As 2 and Eu 0.93K 0.07Mn 2As 2, an anomalous S-shape T dependence of ρ related to the Mn magnetism is found. Upon cooling from 200 K, ρ exhibits a strong negative curvature, reaches maximum positive slope at the Mn T N≈150 K, and then continues to decrease but more slowly below T N. Finally, this suggests that dynamic short-range AFM order of the Mn spins above the Mn T N strongly suppresses the resistivity, contrary to the conventional decrease of ρ that is only observed upon cooling below T N of an antiferromagnet.« less

Tetrahedrality and structural order for hydrophobic interactions in a coarse-grained water model

NASA Astrophysics Data System (ADS)

Chaimovich, Aviel; Shell, M. Scott

2014-02-01

The hydrophobic interaction manifests two separate regimes in terms of size: Small nonpolar bodies exhibit a weak oscillatory force (versus distance) while large nonpolar surfaces exhibit a strong monotonic one. This crossover in hydrophobic behavior is typically explained in terms of water's tetrahedral structure: Its tetrahedrality is enhanced near small solutes and diminished near large planar ones. Here, we demonstrate that water's tetrahedral correlations signal this switch even in a highly simplified, isotropic, "core-softened" water model. For this task, we introduce measures of tetrahedrality based on the angular distribution of water's nearest neighbors. On a quantitative basis, the coarse-grained model of course is only approximate: (1) While greater than simple Lennard-Jones liquids, its bulk tetrahedrality remains lower than that of fully atomic models; and (2) the decay length of the large-scale hydrophobic interaction is less than has been found in experiments. Even so, the qualitative behavior of the model is surprisingly rich and exhibits numerous waterlike hydrophobic behaviors, despite its simplicity. We offer several arguments for the manner in which it should be able to (at least partially) reproduce tetrahedral correlations underlying these effects.

Tetrahedrality and structural order for hydrophobic interactions in a coarse-grained water model.

PubMed

Chaimovich, Aviel; Shell, M Scott

2014-02-01

The hydrophobic interaction manifests two separate regimes in terms of size: Small nonpolar bodies exhibit a weak oscillatory force (versus distance) while large nonpolar surfaces exhibit a strong monotonic one. This crossover in hydrophobic behavior is typically explained in terms of water's tetrahedral structure: Its tetrahedrality is enhanced near small solutes and diminished near large planar ones. Here, we demonstrate that water's tetrahedral correlations signal this switch even in a highly simplified, isotropic, "core-softened" water model. For this task, we introduce measures of tetrahedrality based on the angular distribution of water's nearest neighbors. On a quantitative basis, the coarse-grained model of course is only approximate: (1) While greater than simple Lennard-Jones liquids, its bulk tetrahedrality remains lower than that of fully atomic models; and (2) the decay length of the large-scale hydrophobic interaction is less than has been found in experiments. Even so, the qualitative behavior of the model is surprisingly rich and exhibits numerous waterlike hydrophobic behaviors, despite its simplicity. We offer several arguments for the manner in which it should be able to (at least partially) reproduce tetrahedral correlations underlying these effects.

On Relevance of Codon Usage to Expression of Synthetic and Natural Genes in Escherichia coli

PubMed Central

Supek, Fran; Šmuc, Tomislav

2010-01-01

A recent investigation concluded that codon bias did not affect expression of green fluorescent protein (GFP) variants in Escherichia coli, while stability of an mRNA secondary structure near the 5′ end played a dominant role. We demonstrate that combining the two variables using regression trees or support vector regression yields a biologically plausible model with better support in the GFP data set and in other experimental data: codon usage is relevant for protein levels if the 5′ mRNA structures are not strong. Natural E. coli genes had weaker 5′ mRNA structures than the examined set of GFP variants and did not exhibit a correlation between the folding free energy of 5′ mRNA structures and protein expression. PMID:20421604

Crystallographic and magnetic properties of nanocrystalline perovskite structure SmFeO3 orthoferrite

NASA Astrophysics Data System (ADS)

Kumar, Ashwini; Shen, Jingdong; Zhao, Huihui; Zhengjian, Qi; Li, Qi

2018-05-01

In this article, we present the structural and magnetic studies of pristine SmFeO3 nanocrystalline ceramic samples as sintered at temperature 850 °C and 1000 °C. X-ray powder diffraction data confirm the existence of single-phase nature with orthorhombic (Pbnm) structure of the samples. The SEM image reveals spherical particles with a size range of 60-130 nm for SFO-850 and SFO-1000 samples. X-ray absorption spectroscopy studies on Fe L3,2 and O K-edges of SmFeO3 sample revealed the homo-valence state of Fe in these materials. From magnetization studies it has been observed the materials exhibit ferromagnetic and antiferromagnetic (canted spin structure) sub-lattices, which results strong magnetic anisotropy in the system.

Wzx flippases exhibiting complex O-unit preferences require a new model for Wzx-substrate interactions.

PubMed

Liu, Michael A; Morris, Paraskevi; Reeves, Peter R

2018-06-10

The Wzx flippase is a critical component of the O-antigen biosynthesis pathway, being responsible for the translocation of oligosaccharide O units across the inner membrane in Gram-negative bacteria. Recent studies have shown that Wzx has a strong preference for its cognate O unit, but the types of O-unit structural variance that a given Wzx can accommodate are poorly understood. In this study, we identified two Yersinia pseudotuberculosis Wzx that can distinguish between different terminal dideoxyhexose sugars on a common O-unit main-chain, despite both being able to translocate several other structurally-divergent O units. We also identified other Y. pseudotuberculosis Wzx that can translocate a structurally divergent foreign O unit with high efficiency, and thus exhibit an apparently relaxed substrate preference. It now appears that Wzx substrate preference is more complex than previously suggested, and that not all O-unit residues are equally important determinants of translocation efficiency. We propose a new "Structure-Specific Triggering" model in which Wzx translocation proceeds at a low level for a wide variety of substrates, with high-frequency translocation only being triggered by Wzx interacting with one or more preferred O-unit structural elements found on its cognate O unit(s). © 2018 The Authors. MicrobiologyOpen published by John Wiley & Sons Ltd.

The tectonometamorphic evolution of the Apuseni Mountains (Romania): Geodynamic constraints for the evolution of the Alps-Carpathians-Dinaride system of orogens

NASA Astrophysics Data System (ADS)

Reiser, Martin; Schuster, Ralf; Fügenschuh, Bernhard

2015-04-01

New structural, thermobarometric and geochronological data allow integrating kinematics, timing and intensity of tectonic phases into a geodynamic model of the Apuseni Mountain, which provides new constraints for the evolution of the Alps-Carpathians-Dinaride system of orogens. Strong differences in terms of deformation directions between Early and Late Cretaceous events provide new constraints on the regional geodynamic evolution during the Cretaceous. Geochronological and structural data evidence a Late Jurassic emplacement of the South Apuseni Ophiolites on top of the Biharia Nappe System (Dacia Mega-Unit), situated in an external position at the European margin. Following the emplacement of the ophiolites, three compressive deformation phases affected the Apuseni Mountains during Alpine orogeny: a) NE-directed in-sequence nappe stacking and regional metamorphic overprinting under amphibolite-facies conditions during the Early Cretaceous ("Austrian Phase"), b) NW-directed thrusting and folding, associated with greenschist-facies overprinting, during the early Late Cretaceous ("Turonian Phase") and c) E-W internal folding together with brittle thrusting during the latest Cretaceous ("Laramian Phase"). Major tectonic unroofing and exhumation at the transition from Early to Late Cretaceous times is documented through new Sm-Nd Grt, Ar-Ar Ms and Rb-Sr Bt ages from the study area and resulted in a complex thermal structure with strong lateral and vertical thermal gradients. Nappe stacking and medium-grade metamorphic overprinting during the Early Cretaceous exhibits striking parallels between the evolution of the Tisza-Dacia Mega-Units and the Austroalpine Nappes (ALCAPA Mega-Unit) and evidences a close connection. However, Late Cretaceous tectonic events in the study area exhibit strong similarities with the Dinarides. Thus, the Apuseni Mountains represent the "missing link" between the Early Cretaceous Meliata subduction (associated with obduction of ophiolites) and the Neotethys subduction during Late Cretaceous times.

Improving Dielectric Properties of PVDF Composites by Employing Surface Modified Strong Polarized BaTiO₃ Particles Derived by Molten Salt Method.

PubMed

Fu, Jing; Hou, Yudong; Zheng, Mupeng; Wei, Qiaoyi; Zhu, Mankang; Yan, Hui

2015-11-11

BaTiO3/polyvinylidene fluoride (BT/PVDF) is the extensive reported composite material for application in modern electric devices. However, there still exists some obstacles prohibiting the further improvement of dielectric performance, such as poor interfacial compatibility and low dielectric constant. Therefore, in depth study of the size dependent polarization and surface modification of BT particle is of technological importance in developing high performance BT/PVDF composites. Here, a facile molten-salt synthetic method has been applied to prepare different grain sized BT particles through tailoring the calcination temperature. The size dependent spontaneous polarizationof BT particle was thoroughly investigated by theoretical calculation based on powder X-ray diffraction Rietveld refinement data. The results revealed that 600 nm sized BT particles possess the strong polarization, ascribing to the ferroelectric size effect. Furthermore, the surface of optimal BT particles has been modified by water-soluble polyvinylprrolidone (PVP) agent, and the coated particles exhibited fine core-shell structure and homogeneous dispersion in the PVDF matrix. The dielectric constant of the resulted composites increased significantly, especially, the prepared composite with 40 vol % BT loading exhibited the largest dielectric constant (65, 25 °C, 1 kHz) compared with the literature values of BT/PVDF at the same concentration of filler. Moreover, the energy storage density of the composites with tailored structure was largely enhanced at the low electric field, showing promising application as dielectric material in energy storage device. Our work suggested that introduction of strong polarized ferroelectric particles with optimal size and construction of core-shell structured coated fillers by PVP in the PVDF matrix are efficacious in improving dielectric performance of composites. The demonstrated approach can also be applied to the design and preparation of other polymers-based nanocomposites filled with ferroelectric particles to achieve desirable dielectric properties.

The components of mid- and far-infrared emission from S0 and early-type shell galaxies

NASA Technical Reports Server (NTRS)

Thronson, Harley A., Jr.; Bally, John; Hacking, Perry

1989-01-01

The IRAS database has been used to study detections of about 150 early-type elliptical and S0 galaxies exhibiting a shell structure. No strong evidence for the expected enhancement of either star formation rates or heating of the interstellar medium is found. It is suggested that for some of the sample galaxies either a contribution from warm dust surrounding evolved stars or emission from an active nucleus may be significant.

Enhanced photoelectrochemical activity in all-oxide heterojunction devices based on correlated "metallic" oxides.

PubMed

Apgar, Brent A; Lee, Sungki; Schroeder, Lauren E; Martin, Lane W

2013-11-20

n-n Schottky, n-n ohmic, and p-n Schottky heterojunctions based on TiO2 /correlated "metallic" oxide couples exhibit strong solar-light absorption driven by the unique electronic structure of the "metallic" oxides. Photovoltaic and photocatalytic responses are driven by hot electron injection from the "metallic" oxide into the TiO2 , enabling new modalities of operation for energy systems. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Prediction of weak and strong topological insulators in layered semiconductors.

NASA Astrophysics Data System (ADS)

Felser, Claudia

2013-03-01

We investigate a new class of ternary materials such as LiAuSe and KHgSb with a honeycomb structure in Au-Se and Hg-Sb layers. We demonstrate the band inversion in these materials similar to HgTe, which is a strong precondition for existence of the topological surface states. In contrast with graphene, these materials exhibit strong spin-orbit coupling and a small direct band gap at the point. Since these materials are centrosymmetric, it is straightforward to determine the parity of their wave functions, and hence their topological character. Surprisingly, the compound with strong spin-orbit coupling (KHgSb) is trivial, whereas LiAuSe is found to be a topological insulator. However KHgSb is a weak topological insulators in case of an odd number of layers in the primitive unit cell. Here, the single-layered KHgSb shows a large bulk energy gap of 0.24 eV. Its side surface hosts metallic surface states, forming two anisotropic Dirac cones. Although the stacking of even-layered structures leads to trivial insulators, the structures can host a quantum spin Hall layer with a large bulk gap, if an additional single layer exists as a stacking fault in the crystal. The reported honeycomb compounds can serve as prototypes to aid in the finding of new weak topological insulators in layered small-gap semiconductors. In collaboration with Binghai Yan, Lukas Müchler, Hai-Jun Zhang, Shou-Cheng Zhang and Jürgen Kübler.

Structure, morphology and optical properties of undoped and MN-doped ZnO(1-x)Sx nano-powders prepared by precipitation method

NASA Astrophysics Data System (ADS)

Dejene, F. B.; Onani, M. O.; Koao, L. F.; Wako, A. H.; Motloung, S. V.; Yihunie, M. T.

2016-01-01

The undoped and Mn-doped ZnO(1-x)Sx nano-powders were successfully synthesized by precipitation method without using any capping agent. Its structure, morphology, elemental analysis, optical and luminescence properties were determined by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), UV-vis spectroscopy (UV) and photoluminescence spectroscopy (PL). A typical SEM image of the un-doped ZnO(1-x)Sx nanoparticles exhibit flake like structures that changes to nearly spherical particles with Mn-doping. The XRD of undoped and Mn doped ZnO(1-x)Sx pattern reveals the formation of a product indexed to the hexagonal wurtzite phase of ZnS. The nanopowders have crystallite sizes estimated from XRD measurements were in the range of 10-20 nm. All the samples showed absorption maximum of ZnO(1-x)Sx at 271 nm and high transmittance in UV and visible region, respectively. The undoped ZnO(1-x)Sx nanoparticles show strong room-temperature photoluminescence with four emission bands centering at 338 nm, 384 nm, 448 nm and 705 nm that may originate to the impurity of ZnO(1-x)Sx, existence of oxide related defects. The calculated bandgap of the nanocrystalline ZnO(1-x)Sx showed a blue-shift with respect to the Mn-doping. The PL spectra of the Mn-doped samples exhibit a strong orange emission at around 594 nm attributed to the 4T1-6A1 transition of the Mn2+ ions.

Ultrathin SnO2 nanorods: template- and surfactant-free solution phase synthesis, growth mechanism, optical, gas-sensing, and surface adsorption properties.

PubMed

Xi, Guangcheng; Ye, Jinhua

2010-03-01

A novel template- and surfactant-free low temperature solution-phase method has been successfully developed for the controlled synthesis of ultrathin SnO(2) single-crystalline nanorods for the first time. The ultrathin SnO(2) single-crystalline nanorods are 2.0 +/- 0.5 nm in diameter, which is smaller than its exciton Bohr radius. The ultrathin SnO(2) nanorods show a high specific area (191.5 m(2) g(-1)). Such a thin SnO(2) single-crystalline nanorod is new in the family of SnO(2) nanostrucures and presents a strong quantum confinement effect. Its formation depends on the reaction temperature as well as on the concentration of the urea solution. A nonclassical crystallization process, Ostwald ripening process followed by an oriented attachment mechanism, is proposed based on the detailed observations from a time-dependent crystal evolution process. Importantly, such structured SnO(2) has shown a strong structure-induced enhancement of gas-sensing properties and has exhibited greatly enhanced gas-sensing property for the detection of ethanol than that of other structured SnO(2), such as the powders of nanobelts and microrods. Moreover, these ultrathin SnO(2) nanorods exhibit excellent ability to remove organic pollutant in wastewater by enormous surface adsorption. These properties are mainly attributed to its higher surface-to-volume ratio and ultrathin diameter. This work provides a novel low temperature, green, and inexpensive pathway to the synthesis of ultrathin nanorods, offering a new material form for sensors, solar cells, catalysts, water treatments, and other applications.

Effect of synthesis conditions on the nanopowder properties of Ce{sub 0.9}Zr{sub 0.1}O{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zimicz, M.G.; Fabregas, I.O.; Lamas, D.G.

Graphical abstract: . The synthesis of nanocrystalline Ce{sub 0.9}Zr{sub 0.1}O{sub 2} powders via the gel-combustion method, using different fuels, and following either stoichiometric or non-stoichiometric pH-controlled routes is investigated. Research highlights: {yields} All samples exhibited the fluorite-type crystal structure, nanometric average crystallite size and negligible carbon content. {yields} Synthesis conditions strongly affect the average crystallite size, the degree of agglomeration, the specific surface area and the pore volume. {yields} Our results indicate that, by controlling the synthesis conditions it is possible to obtain solids with custom-made morphological properties. -- Abstract: In this work, the synthesis of nanocrystalline Ce{sub 0.9}Zr{sub 0.1}O{submore » 2} powders via the gel-combustion method, using different fuels, and following either stoichiometric or non-stoichiometric pH-controlled routes is investigated. The objective is to evaluate the effect of synthesis conditions on the textural and morphological properties, and the crystal structure of the synthesized materials. The solids were characterized by nitrogen physisorption, Scanning Electron Microscopy (SEM), X-ray powder diffraction (XPD), and Carbon-Hydrogen-Nitrogen Elemental Analysis (CHN). All the powders exhibited nanometric crystallite size, fluorite-type structure and negligible carbon content. Synthesis conditions strongly affect the average crystallite size, the degree of agglomeration, the specific surface area and the pore volume. Our results indicate that, by controlling the synthesis conditions it is possible to obtain solids with custom-made morphological properties.« less

Electromagnetic characteristics of geodesic acoustic mode in the COMPASS tokamak

NASA Astrophysics Data System (ADS)

Seidl, J.; Krbec, J.; Hron, M.; Adamek, J.; Hidalgo, C.; Markovic, T.; Melnikov, A. V.; Stockel, J.; Weinzettl, V.; Aftanas, M.; Bilkova, P.; Bogar, O.; Bohm, P.; Eliseev, L. G.; Hacek, P.; Havlicek, J.; Horacek, J.; Imrisek, M.; Kovarik, K.; Mitosinkova, K.; Panek, R.; Tomes, M.; Vondracek, P.

2017-12-01

Axisymmetric geodesic acoustic mode (GAM) oscillations of the magnetic field, plasma potential and electron temperature have been identified on the COMPASS tokamak. This work brings an overview of their electromagnetic properties studied by multi-pin reciprocating probes and magnetic diagnostics. The n  =  0 fluctuations form a continuous spectrum in limited plasmas but change to a single dominant peak in diverted configuration. At the edge of diverted plasmas the mode exhibits a non-local structure with a constant frequency over a radial extent of at least several centimeters. Nevertheless, the frequency still reacts on temporal changes of plasma temperature caused by an auxiliary NBI heating as well as those induced by periodic sawtooth crashes. Radial wavelength of the mode is found to be about 1-4 cm, with values larger for the plasma potential than for the electron temperature. The mode propagates radially outward and its radial structure induces oscillations of a poloidal E  ×  B velocity, that can locally reach the level of the mean poloidal flow. Bicoherence analysis confirms a non-linear interaction of GAM with a broadband ambient turbulence. The mode exhibits strong axisymmetric magnetic oscillations that are studied both in the poloidal and radial components of the magnetic field. Their poloidal standing-wave structure was confirmed and described for the first time in diverted plasmas. In limited plasmas their amplitude scales with safety factor. Strong suppression of the magnetic GAM component, and possibly of GAM itself, is observed during co-current but not counter-current NBI.

Metastability and structural polymorphism in noble metals: the role of composition and metal atom coordination in mono- and bimetallic nanoclusters.

PubMed

Sanchez, Sergio I; Small, Matthew W; Bozin, Emil S; Wen, Jian-Guo; Zuo, Jian-Min; Nuzzo, Ralph G

2013-02-26

This study examines structural variations found in the atomic ordering of different transition metal nanoparticles synthesized via a common, kinetically controlled protocol: reduction of an aqueous solution of metal precursor salt(s) with NaBH₄ at 273 K in the presence of a capping polymer ligand. These noble metal nanoparticles were characterized at the atomic scale using spherical aberration-corrected scanning transmission electron microscopy (C(s)-STEM). It was found for monometallic samples that the third row, face-centered-cubic (fcc), transition metal [(3M)-Ir, Pt, and Au] particles exhibited more coherently ordered geometries than their second row, fcc, transition metal [(2M)-Rh, Pd, and Ag] analogues. The former exhibit growth habits favoring crystalline phases with specific facet structures while the latter samples are dominated by more disordered atomic arrangements that include complex systems of facets and twinning. Atomic pair distribution function (PDF) measurements further confirmed these observations, establishing that the 3M clusters exhibit longer ranged ordering than their 2M counterparts. The assembly of intracolumn bimetallic nanoparticles (Au-Ag, Pt-Pd, and Ir-Rh) using the same experimental conditions showed a strong tendency for the 3M atoms to template long-ranged, crystalline growth of 2M metal atoms extending up to over 8 nm beyond the 3M core.

Pharmacological activities of a new glycosaminoglycan, acharan sulfate isolated from the giant African snail Achatina fulica.

PubMed

Shim, Jin Young; Lee, Yeon Sil; Jung, Sang Hoon; Choi, Hyung Seok; Shin, Kuk Hyun; Kim, Yeong Shik

2002-12-01

Acharan sulfate (AS) is a glycosaminoglycan (GAG) prepared from the giant African snail, Achatina fulica. In this study, some biological activities of AS were evaluated on the basis of structural similarities to heparin/heparan sulfate and the biological functions of GAGs. We demonstrated that it exhibited strong immunostimulating activities as measured by carbon clearance test in mice and in vivo phagocytosis. It also exhibited a significant hypoglycemic activity in epinephrine (EP)-induced hyperglycemia as well as antifatigue effects by weight-loaded forced swimming test. And it showed hypolipidemic activities in cholesterol-rich mixture induced hyperlipidemia in rats. The above results indicate that AS has diverse biological activities and suggest therapeutically important target molecules.

Propagation of localized structures in relativistic magnetized electron-positron plasmas using particle-in-cell simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

López, Rodrigo A.; Muñoz, Víctor; Viñas, Adolfo F.

2015-09-15

We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions.more » We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.« less

Thickness determination of biological samples with a zeta-calibrated scanning tunneling microscope.

PubMed Central

Wang, Z H; Hartmann, T; Baumeister, W; Guckenberger, R

1990-01-01

A single-tube scanning tunneling microscope has been zeta-calibrated by using atomic steps of crystalline gold and was used for measuring the thickness of two biological samples, metal-coated as well as uncoated. The hexagonal surface layer of the bacterium Deinococcus radiodurans with an open network-type structure shows thickness values that are strongly influenced by the substrate and the preparation method. In contrast, the thickness of the purple membrane of Halobacterium halobium with its densely packed less-corrugated structure exhibits very little variation in thickness in coated preparations and the values obtained are in good agreement with x-ray data. Images PMID:2251276

Role of non-local exchange in the electronic structure of correlated oxides

NASA Astrophysics Data System (ADS)

Iori, Federico; Gatti, Matteo; Rubio Secades, Angel

Transition-metal oxides (TMO) with partially filled d or f shells are a prototype of correlated materials. They exhibit very interesting properties, like metal-insulator phase transitions (MIT). In this work we consider several TMO insulators in which Kohn-Sham LDA band structures are metallic: VO2, V2O3, Ti2O3, LaTiO3 and YTiO3. In the past, this failure of LDA has been explained in terms of its inadequacy to capture the strong interactions taking place between correlated electrons. In the spirit of the Hubbard model, possible corrections to improve onsite correlation are the LDA +U and LDA +DMFT approaches. Here we make use of the HSE06 hybrid functional. We show that, without invoking strong-correlation effects, the contribution of the non-local Fock exchange is essential to correct the LDA results, by curing its delocalization error. In fact, HSE06 provides insulating band structures and correctly describes the MIT in all the considered compounds. We further discuss the advantages and the limitations of the HSE06 hybrid functional in correlated TMO

Structure of selected basic zinc/copper (II) phosphate minerals based upon near-infrared spectroscopy--implications for hydrogen bonding.

PubMed

Frost, Ray L; Reddy, B Jagannadha; Palmer, Sara J; Keeffe, Eloise C

2011-03-01

The NIR spectra of reichenbachite, scholzite and parascholzite have been studied at 298 K. The spectra of the minerals are different, in line with composition and crystal structural variations. Cation substitution effects are significant in their electronic spectra and three distinctly different electronic transition bands are observed in the near-infrared spectra at high wavenumbers in the 12,000-7600 cm(-1) spectral region. Reichenbachite electronic spectrum is characterised by Cu(II) transition bands at 9755 and 7520 cm(-1). A broad spectral feature observed for ferrous ion in the 12,000-9000 cm(-1) region both in scholzite and parascholzite. Some what similarities in the vibrational spectra of the three phosphate minerals are observed particularly in the OH stretching region. The observation of strong band at 5090 cm(-1) indicates strong hydrogen bonding in the structure of the dimorphs, scholzite and parascholzite. The three phosphates exhibit overlapping bands in the 4800-4000 cm(-1) region resulting from the combinations of vibrational modes of (PO(4))(3-) units. Copyright © 2010 Elsevier B.V. All rights reserved.

Three-dimensional flow visualization and vorticity dynamics in revolving wings

NASA Astrophysics Data System (ADS)

Cheng, Bo; Sane, Sanjay P.; Barbera, Giovanni; Troolin, Daniel R.; Strand, Tyson; Deng, Xinyan

2013-01-01

We investigated the three-dimensional vorticity dynamics of the flows generated by revolving wings using a volumetric 3-component velocimetry system. The three-dimensional velocity and vorticity fields were represented with respect to the base axes of rotating Cartesian reference frames, and the second invariant of the velocity gradient was evaluated and used as a criterion to identify two core vortex structures. The first structure was a composite of leading, trailing, and tip-edge vortices attached to the wing edges, whereas the second structure was a strong tip vortex tilted from leading-edge vortices and shed into the wake together with the vorticity generated at the tip edge. Using the fundamental vorticity equation, we evaluated the convection, stretching, and tilting of vorticity in the rotating wing frame to understand the generation and evolution of vorticity. Based on these data, we propose that the vorticity generated at the leading edge is carried away by strong tangential flow into the wake and travels downwards with the induced downwash. The convection by spanwise flow is comparatively negligible. The three-dimensional flow in the wake also exhibits considerable vortex tilting and stretching. Together these data underscore the complex and interconnected vortical structures and dynamics generated by revolving wings.

Epitaxially grown strained pentacene thin film on graphene membrane.

PubMed

Kim, Kwanpyo; Santos, Elton J G; Lee, Tae Hoon; Nishi, Yoshio; Bao, Zhenan

2015-05-06

Organic-graphene system has emerged as a new platform for various applications such as flexible organic photovoltaics and organic light emitting diodes. Due to its important implication in charge transport, the study and reliable control of molecular packing structures at the graphene-molecule interface are of great importance for successful incorporation of graphene in related organic devices. Here, an ideal membrane of suspended graphene as a molecular assembly template is utilized to investigate thin-film epitaxial behaviors. Using transmission electron microscopy, two distinct molecular packing structures of pentacene on graphene are found. One observed packing structure is similar to the well-known bulk-phase, which adapts a face-on molecular orientation on graphene substrate. On the other hand, a rare polymorph of pentacene crystal, which shows significant strain along the c-axis, is identified. In particular, the strained film exhibits a specific molecular orientation and a strong azimuthal correlation with underlying graphene. Through ab initio electronic structure calculations, including van der Waals interactions, the unusual polymorph is attributed to the strong graphene-pentacene interaction. The observed strained organic film growth on graphene demonstrates the possibility to tune molecular packing via graphene-molecule interactions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chromophoric Nucleoside Analogues: Synthesis and Characterization of 6-Aminouracil-Based Nucleodyes.

PubMed

Freeman, Noam S; Moore, Curtis E; Wilhelmsson, L Marcus; Tor, Yitzhak

2016-06-03

Nucleodyes, visibly colored chromophoric nucleoside analogues, are reported. Design criteria are outlined and the syntheses of cytidine and uridine azo dye analogues derived from 6-aminouracil are described. Structural analysis shows that the nucleodyes are sound structural analogues of their native nucleoside counterparts, and photophysical studies demonstrate that the nucleodyes are sensitive to microenvironmental changes. Quantum chemical calculations are presented as a valuable complementary tool for the design of strongly absorbing nucleodyes, which overlap with the emission of known fluorophores. Förster critical distance (R0) calculations determine that the nucleodyes make good FRET pairs with both 2-aminopurine (2AP) and pyrrolocytosine (PyC). Additionally, unique tautomerization features exhibited by 5-(4-nitrophenylazo)-6-oxocytidine (8) are visualized by an extraordinary crystal structure.

A Capped Dipeptide Which Simultaneously Exhibits Gelation and Crystallization Behavior.

PubMed

Martin, Adam D; Wojciechowski, Jonathan P; Bhadbhade, Mohan M; Thordarson, Pall

2016-03-08

Short peptides capped at their N-terminus are often highly efficient gelators, yet notoriously difficult to crystallize. This is due to strong unidirectional interactions within fibers, resulting in structure propagation only along one direction. Here, we synthesize the N-capped dipeptide, benzimidazole-diphenylalanine, which forms both hydrogels and single crystals. Even more remarkably, we show using atomic force microscopy the coexistence of these two distinct phases. We then use powder X-ray diffraction to investigate whether the single crystal structure can be extrapolated to the molecular arrangement within the hydrogel. The results suggest parallel β-sheet arrangement as the dominant structural motif, challenging existing models for gelation of short peptides, and providing new directions for the future rational design of short peptide gelators.

Optimization of the dynamic behavior of strongly nonlinear heterogeneous materials

NASA Astrophysics Data System (ADS)

Herbold, Eric B.

New aspects of strongly nonlinear wave and structural phenomena in granular media are developed numerically, theoretically and experimentally. One-dimensional chains of particles and compressed powder composites are the two main types of materials considered here. Typical granular assemblies consist of linearly elastic spheres or layers of masses and effective nonlinear springs in one-dimensional columns for dynamic testing. These materials are highly sensitive to initial and boundary conditions, making them useful for acoustic and shock-mitigating applications. One-dimensional assemblies of spherical particles are examples of strongly nonlinear systems with unique properties. For example, if initially uncompressed, these materials have a sound speed equal to zero (sonic vacuum), supporting strongly nonlinear compression solitary waves with a finite width. Different types of assembled metamaterials will be presented with a discussion of the material's response to static compression. The acoustic diode effect will be presented, which may be useful in shock mitigation applications. Systems with controlled dissipation will also be discussed from an experimental and theoretical standpoint emphasizing the critical viscosity that defines the transition from an oscillatory to monotonous shock profile. The dynamic compression of compressed powder composites may lead to self-organizing mesoscale structures in two and three dimensions. A reactive granular material composed of a compressed mixture of polytetrafluoroethylene (PTFE), tungsten (W) and aluminum (Al) fine-grain powders exhibit this behavior. Quasistatic, Hopkinson bar, and drop-weight experiments show that composite materials with a high porosity and fine metallic particles exhibit a higher strength than less porous mixtures with larger particles, given the same mass fraction of constituents. A two-dimensional Eulerian hydrocode is implemented to investigate the mechanical deformation and failure of the compressed powder samples in simulated drop-weight tests. The calculations indicate that the dynamic formation of mesoscale force chains increase the strength of the sample. This is also apparent in three-dimensional finite element calculations of drop-weight test simulations using LS-Dyna despite a higher granular bulk coordination number, and an increased mobility of individual grains.

Gold catalyzed double condensation reaction: Synthesis, antimicrobial and cytotoxicity of spirooxindole derivatives.

PubMed

Parthasarathy, K; Praveen, Chandrasekar; Jeyaveeran, J C; Prince, A A M

2016-09-01

Microwave assisted synthesis of spirooxindoles via tandem double condensation between isatins and 4-hydroxycoumarin under gold catalysis is reported. The reaction is practical to perform, since the products can be isolated by simple filtration without requiring tedious column chromatography. The scope of this chemistry is exemplified by preparing structurally diverse spirooxindoles (22 examples) in excellent yields. Antimicrobial evaluation of the synthesized compounds revealed that three compounds (3a, 3f and 3s) exhibited significant MIC values in comparison to the standard drugs. Molecular docking studies of these compounds with AmpC-β-lactamase receptor revealed that 3a exhibited minimum binding energy (-117.819kcal/mol) indicating its strong affinity towards amino acid residues via strong hydrogen bond interaction. All compounds were also evaluated for their in vitro cytotoxicity against COLO320 cancer cells. Biological assay and molecular docking studies demonstrated that 3g is the most active compound in terms of its low IC50 value (50.0μM) and least free energy of binding (-8.99kcal/mol) towards CHK1 receptor, respectively. Copyright © 2016 Elsevier Ltd. All rights reserved.

Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.

PubMed

Gao, Xionghou; Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Yao, Xiaojun

2013-11-01

We have theoretically investigated the adsorption of thiophene, benzothiophene, dibenzothiophene on Na(I)Y and rare earth exchanged La(III)Y, Ce(III)Y, Pr(III)Y Nd(III)Y zeolites by density functional theory calculations. The calculated results show that except benzothiophene adsorbed on Na(I)Y with a stand configuration, the stable adsorption structures of other thiophenic compounds on zeolites exhibit lying configurations. Adsorption energies of thiophenic compounds on the Na(I)Y are very low, and decrease with the increase of the number of benzene rings in thiophenic compounds. All rare earth exchanged zeolites exhibit strong interaction with thiophene. La(III)Y and Nd(III)Y zeolites are found to show enhanced adsorption energies to benzothiophene and Pr(III)Y zeolites are favorable for dibenzothiophene adsorption. The analysis of the electronic total charge density and electron orbital overlaps show that the thiophenic compounds interact with zeolites by π-electrons of thiophene ring and exchanged metal atom. Mulliken charge populations analysis reveals that adsorption energies are strongly dependent on the charge transfer of thiophenic molecule and exchanged metal atom.

Synthesis and mechanistic studies of curcumin analog-based oximes as potential anticancer agents.

PubMed

Qin, Hua-Li; Leng, Jing; Youssif, Bahaa G M; Amjad, Muhammad Wahab; Raja, Maria Abdul Ghafoor; Hussain, Muhammad Ajaz; Hussain, Zahid; Kazmi, Syeda Naveed; Bukhari, Syed Nasir Abbas

2017-09-01

The incidence of cancer can be decreased by chemoprevention using either natural or synthetic agents. Apart from synthetic compounds, numerous natural products have exhibited promising potential to inhibit carcinogenesis in vivo. In this study, α, β-unsaturated carbonyl-based anticancer compounds were used as starting materials to synthesize new oxime analogs. The findings from the antiproliferative assay using seven different human cancer cell lines provided a clear picture of structure-activity relationship. The oxime analogs namely 7a and 8a showed strong antiproliferative activity against the cell lines. The mechanistic effects of compounds on EGFR-TK kinases and tubulin polymerization and BRAF V 600E were investigated. In addition, the efficacy of compounds in reversing the efflux-mediated resistance developed by cancer cells was also studied. The compounds 5a and 6a displayed potent activity on various targets such as BRAF V 600E and EGFR-TK kinases and also exhibited strong antiproliferative activity against different cell lines hence showing potential of multifunctional anticancer agents. © 2017 John Wiley & Sons A/S.

Spectral, thermal, XRD and SEM studies of charge-transfer complexation of hexamethylenediamine and three types of acceptors: π-, σ- and vacant orbital acceptors that include quinol, picric acid, bromine, iodine, SnCl4 and ZnCl2 acceptors

NASA Astrophysics Data System (ADS)

Adam, Abdel Majid A.; Refat, Moamen S.; Saad, Hosam A.

2013-11-01

In this work, structural, thermal, morphological and pharmacological characterization was performed on the interactions between a hexamethylenediamine (HMDA) donor and three types of acceptors to understand the complexation behavior of diamines. The three types of acceptors include π-acceptors (i.e., quinol (QL) and picric acid (PA)), σ-acceptors (i.e., bromine and iodine) and vacant orbital acceptors (i.e., tin(IV) tetrachloride (SnCl4) and zinc chloride (ZnCl2)). The characterization of the obtained CT complexes was performed using elemental analysis, infrared (IR), Raman, 1H NMR and electronic absorption spectroscopy, powder X-ray diffraction (XRD) and thermogravimetric (TG) analysis. Their morphologies were studied using scanning electron microscopy with energy-dispersive X-ray analysis (SEM-EDX). The biological activities of the obtained CT complexes were tested for their antibacterial activities. The complex containing the QL acceptor exhibited a remarkable electronic spectrum with a strong, broad absorption band, which had an observed λmax that was at a much longer wavelength than those of the free reactants. In addition, this complex exhibited strong antimicrobial activities against various bacterial and fungal strains compared to standard drugs. The complexes containing the PA, iodine, Sn(IV) and Zn(II) acceptors exhibited good thermal stability up to 240, 330, 275 and 295 °C, respectively. The complexes containing bromine, Sn(IV) and Zn(II) acceptors exhibited good crystallinity. In addition to its good crystallinity properties, the complex containing the bromine acceptor exhibits a remarkable morphology feature.

Green synthesis and characterization of zinc oxide nanoparticle using insulin plant (Costus pictus D. Don) and investigation of its antimicrobial as well as anticancer activities

NASA Astrophysics Data System (ADS)

Suresh, Joghee; Pradheesh, Ganeshan; Alexramani, Vincent; Sundrarajan, Mahalingam; Hong, Sun Ig

2018-03-01

In this work we aim to synthesize biocompatible ZnO nanoparticles from the zinc nitrate via green process using leaf extracts of the Costus pictus D. Don medicinal plant. FTIR studies confirm the presence of biomolecules and metal oxides. X-ray diffraction (XRD) structural analysis reveals the formation of pure hexagonal phase structures of ZnO nanoparticles. The surface morphologies of ZnO nanoparticles observed under a scanning electron microscope (SEM) suggest that most ZnO crystallites are hexagonal. EDX analysis confirms the presence of primarily zinc and oxygen. TEM images show that biosynthesized zinc oxide nanoparticles are hexagonal and spherical. The plausible formation mechanisms of zinc oxide nanoparticles are also predicted. The biosynthesized zinc oxide nanoparticles exhibit strong antimicrobial behavior against bacterial and fungal species when employing the agar diffusion method. Synthesized ZnO nanoparticles exhibit anticancer activity against Daltons lymphoma ascites (DLA) cells as well as antimicrobial activity against some bacterial and fungal strains.

Mycobacterium tuberculosis and cholinesterase inhibitors from Voacanga globosa.

PubMed

Macabeo, Allan Patrick G; Vidar, Warren S; Chen, Xinyu; Decker, Michael; Heilmann, Jörg; Wan, Baojie; Franzblau, Scott G; Galvez, Elano V; Aguinaldo, Ma Alicia M; Cordell, Geoffrey A

2011-07-01

Globospiramine (1), a new spirobisindole alkaloid possessing an Aspidosperma-Aspidosperma skeleton, together with deoxyvobtusine (2), deoxyvobtusine lactone (3), vobtusine lactone (4) and lupeol (5), were isolated and identified from Voacanga globosa through a bioassay-guided purification. The gross structure and absolute stereochemistry of 1 were established by circular dichroism spectroscopy, HR-MS and unambiguous NMR spectroscopic experiments. In addition, a new biogenetic pathway for the formation of the spiro-Aspidosperma-Aspidosperma skeleton is proposed. Alkaloid 1 showed potent antituberculosis activity against Mycobacterium tuberculosis H(37)Rv as evidenced in microplate Alamar blue assay (MIC = 4 μg/mL) and low-oxygen recovery assay (LORA (MIC = 5.2 μg/mL). The bisindole alkaloids also exhibited promising activity against acetylcholinesterase and, especially butyrylcholinesterase, with deoxyvobtusine (2) (IC(50) = 6.2 μM) as the most strongly inhibiting compound. This study extends the variety of alkaloid structural platforms which exhibit antimycobacterial and anticholinesterase activity. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

Electrical breakdown and nanogap formation of indium oxide core/shell heterostructure nanowires.

PubMed

Jung, Minkyung; Song, Woon; Sung Lee, Joon; Kim, Nam; Kim, Jinhee; Park, Jeunghee; Lee, Hyoyoung; Hirakawa, Kazuhiko

2008-12-10

We report the electrical breakdown behavior and subsequent nanogap formation of In(2)O(3)/InO(x) core/shell heterostructure nanowires with substrate-supported and suspended structures. The radial heterostructure nanowires, composed of crystalline In(2)O(3) cores and amorphous In-rich shells, are grown by chemical vapor deposition. As the nanowires broke down, they exhibited two distinct current drops in the current-voltage characteristics. The tips of the broken nanowires were found to have a cone or a volcano shape depending on the width of the nanowire. The shape, the size, and the position of the nanogap depend strongly on the device structure and the nanowire dimensions. The substrate-supported and the suspended devices exhibit distinct breakdown behavior which can be explained by the diffusive thermal transport model. The breakdown temperature of the nanowire is estimated to be about 450 K, close to the melting temperature of indium. We demonstrated the usefulness of this technique by successful fabrication of working pentacene field-effect transistors.

Polarization spectroscopy of positive and negative trions in an InAs quantum dot

NASA Astrophysics Data System (ADS)

Ware, Morgan E.; Bracker, Allan S.; Stinaff, Eric; Gammon, Daniel; Gershoni, David; Korenev, Vladimir L.

2005-02-01

Using polarization-sensitive photoluminescence and photoluminescence excitation spectroscopy, we study single InAs/GaAs self-assembled quantum dots. The dots were embedded in an n-type, Schottky diode structure allowing for control of the charge state. We present here the exciton, singly charged exciton (positive and negative trions), and the twice negatively charged exciton. For non-resonant excitation below the wetting layer, we observed a large degree of polarization memory from the radiative recombination of both the positive and negative trions. In excitation spectra, through the p-shell, we have found several sharp resonances in the emission from the s-shell recombination of the dot in all charged states. Some of these excitation resonances exhibit strong coulomb shifts upon addition of charges into the quantum dot. One particular resonance of the negatively charged trion was found to exhibit a fine structure doublet under circular polarization. This observation is explained in terms of resonant absorption into the triplet states of the negative trion.

Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography

DOE PAGES

Shen, Xiao; Hernandez-Pagan, Emil; Zhou, Wu; ...

2014-11-14

The search for optimal thermoelectric materials aims for structures in which the crystalline order is disrupted to lower the thermal conductivity without degradation of the electron conductivity. Here we report the synthesis and characterization of ternary nanoparticles (two cations and one anion) that exhibit a new form of crystal-line order: an uninterrupted, perfect, global Bravais lattice, in which the two cations exhibit a wide array of distinct ordering patterns within the cation sublattice, form-ing interlaced domains and phases. Partitioning into domains and phases is not unique; the corresponding boundaries have no structural defects or strain and entail no energy cost.more » We call this form of crystalline order “interlaced crystals” and present the example of hexagonal-CuInS 2. Interlacing is possible in multi-cation tetrahedral-ly-bonded compound with an average of two electrons per bond. Interlacing has min-imal effect on electronic properties, but should strongly reduce phonon transport, making interlaced crystals attractive for thermoelectric applications.« less

Amino acid mediated synthesis of silver nanoparticles and preparation of antimicrobial agar/silver nanoparticles composite films.

PubMed

Shankar, Shiv; Rhim, Jong-Whan

2015-10-05

Silver nanoparticles (AgNPs) were synthesized using amino acids (tyrosine and tryptophan) as reducing and capping agents, and they were incorporated into the agar to prepare antimicrobial composite films. The AgNPs solutions exhibited characteristic absorption peak at 420 nm that showed a red shift to ∼434 nm after forming composite with agar. XRD data demonstrated the crystalline structure of AgNPs with dominant (111) facet. Apparent surface color and transmittance of agar films were greatly influenced by the AgNPs. The incorporation of AgNPs into agar did not exhibit any change in chemical structure, thermal stability, moisture content, and water vapor permeability. The water contact angle, tensile strength, and modulus decreased slightly, but elongation at break increased after AgNPs incorporation. The agar/AgNPs nanocomposite films possessed strong antibacterial activity against Listeria monocytogenes and Escherichia coli. The agar/AgNPs film could be applied to the active food packaging by controlling the food-borne pathogens. Copyright © 2015 Elsevier Ltd. All rights reserved.

Ultracompact Pseudowedge Plasmonic Lasers and Laser Arrays.

PubMed

Chou, Yu-Hsun; Hong, Kuo-Bin; Chang, Chun-Tse; Chang, Tsu-Chi; Huang, Zhen-Ting; Cheng, Pi-Ju; Yang, Jhen-Hong; Lin, Meng-Hsien; Lin, Tzy-Rong; Chen, Kuo-Ping; Gwo, Shangjr; Lu, Tien-Chang

2018-02-14

Concentrating light at the deep subwavelength scale by utilizing plasmonic effects has been reported in various optoelectronic devices with intriguing phenomena and functionality. Plasmonic waveguides with a planar structure exhibit a two-dimensional degree of freedom for the surface plasmon; the degree of freedom can be further reduced by utilizing metallic nanostructures or nanoparticles for surface plasmon resonance. Reduction leads to different lightwave confinement capabilities, which can be utilized to construct plasmonic nanolaser cavities. However, most theoretical and experimental research efforts have focused on planar surface plasmon polariton (SPP) nanolasers. In this study, we combined nanometallic structures intersecting with ZnO nanowires and realized the first laser emission based on pseudowedge SPP waveguides. Relative to current plasmonic nanolasers, the pseudowedge plasmonic lasers reported in our study exhibit extremely small mode volumes, high group indices, high spontaneous emission factors, and high Purell factors beneficial for the strong interaction between light and matter. Furthermore, we demonstrated that compact plasmonic laser arrays can be constructed, which could benefit integrated plasmonic circuits.

ZnMoO4:Er3+,Yb3+ phosphor with controlled morphology and enhanced upconversion through alkali ions doping

NASA Astrophysics Data System (ADS)

Luitel, Hom Nath; Chand, Rumi; Watari, Takanori

2018-04-01

A facile hydrothermal method was used to synthesize ZnMoO4:Er3+,Yb3+ nanoparticles. The shapes and sizes of the nanoparticles were well tuned by simply monitoring the pH of the starting solution. Microballs consisting of agglomerated nanograins were observed at strong acidic condition. At mild pH, plates and rectangular particles were realized, while strong basic pH stabilized rods. Further increasing pH to extremely basic conditions (pH > 13), rods changed to fragile hairy structures. The nucleation and growth mechanism of nanograins to form different morphology nanoparticles were studied and illustrated. XRD patterns confirmed well crystalline, triclinic structure despite small amount of aliovalent metal ions doping. Under 980 nm excitation, the ZnMoO4:Er3+,Yb3+ nanophosphor exhibited strong green (centered at 530 and 560 nm) and weak red (centered at 660 nm) upconversion (UC) emissions. Substitution of part of the Zn2+ ions by monovalent alkali ions intensified the UC emission intensities drastically. The order of intensification was K+>Na+>Li+>Rb+>no alkali ion. When Zn2+ ions were substituted with 10 at% K+ ions, the green and red UC emissions intensities increased by more than 50 and 15 folds, respectively. Time dependent measurements confirmed efficient Yb to Er energy transfer in the ZnMoO4:Er3+,Yb3+,K+ nanophosphor. The optimized ZnMoO4:Er3+,Yb3+,K+ phosphor exhibited intense UC emissions with 0.31% quantum yield. The upconverted light is visible to naked eye while pumping by laser of less than 1 mW power and opens door for variety of novel applications.

A study on the interactions of Aurein 2.5 with bacterial membranes.

PubMed

Dennison, Sarah R; Morton, Leslie H G; Shorrocks, Andrea J; Harris, Frederick; Phoenix, David A

2009-02-01

Aurein 2.5 (GLFDIVKKVVGAFGSL-NH(2)) is an uncharacterised antimicrobial peptide. At an air/water interface, it exhibited strong surface activity (maximal surface pressure 25mNm(-1)) and molecular areas consistent with the adoption of alpha-helical structure orientated either perpendicular (1.72nm(2)molecule(-1)) or parallel (3.6nm(2)molecule(-1)) to the interface. Aurein 2.5 was strongly antibacterial, exhibiting a minimum inhibitory concentration (MIC) of 30microM against Bacillus subtilis and Escherichia coli. The peptide induced maximal surface pressure changes of 9mNm(-1) and 5mNm(-1), respectively, in monolayers mimicking membranes of these organisms whilst compression isotherm analysis of these monolayers showed DeltaG(Mix)>0, indicating destabilisation by Aurein 2.5. These combined data suggested that toxicity of the peptide to these organisms may involve membrane invasion via the use of oblique orientated alpha-helical structure. The peptide induced strong, comparable maximal surface changes in monolayers of DOPG (7.5mNm(-1)) and DOPE monolayers (6mNm(-1)) suggesting that the membrane interactions of Aurein 2.5 were driven by amphiphilicity rather than electrostatic interaction. Based on these data, it was suggested that the differing ability of Aurein 2.5 to insert into membranes of B. subtilis and E. coli was probably related to membrane-based factors such as differences in lipid packing characteristics. The peptide was active against both sessile E. coli and Staphylococcus aureus with an MIC of 125microM. The broad-spectrum antibacterial activity and non-specific modes of membrane action used by Aurein 2.5 suggested use as an anti-biofilm agent such as in the decontamination of medical devices.

Clusters, Groups, and Filaments in the Chandra Deep Field-South up to Redshift 1

NASA Astrophysics Data System (ADS)

Dehghan, S.; Johnston-Hollitt, M.

2014-03-01

We present a comprehensive structure detection analysis of the 0.3 deg2 area of the MUSYC-ACES field, which covers the Chandra Deep Field-South (CDFS). Using a density-based clustering algorithm on the MUSYC and ACES photometric and spectroscopic catalogs, we find 62 overdense regions up to redshifts of 1, including clusters, groups, and filaments. We also present the detection of a relatively small void of ~10 Mpc2 at z ~ 0.53. All structures are confirmed using the DBSCAN method, including the detection of nine structures previously reported in the literature. We present a catalog of all structures present, including their central position, mean redshift, velocity dispersions, and classification based on their morphological and spectroscopic distributions. In particular, we find 13 galaxy clusters and 6 large groups/small clusters. Comparison of these massive structures with published XMM-Newton imaging (where available) shows that 80% of these structures are associated with diffuse, soft-band (0.4-1 keV) X-ray emission, including 90% of all objects classified as clusters. The presence of soft-band X-ray emission in these massive structures (M 200 >= 4.9 × 1013 M ⊙) provides a strong independent confirmation of our methodology and classification scheme. In the closest two clusters identified (z < 0.13) high-quality optical imaging from the Deep2c field of the Garching-Bonn Deep Survey reveals the cD galaxies and demonstrates that they sit at the center of the detected X-ray emission. Nearly 60% of the clusters, groups, and filaments are detected in the known enhanced density regions of the CDFS at z ~= 0.13, 0.52, 0.68, and 0.73. Additionally, all of the clusters, bar the most distant, are found in these overdense redshift regions. Many of the clusters and groups exhibit signs of ongoing formation seen in their velocity distributions, position within the detected cosmic web, and in one case through the presence of tidally disrupted central galaxies exhibiting trails of stars. These results all provide strong support for hierarchical structure formation up to redshifts of 1.

Geometrical appearance and spatial arrangement of structural blocks of the Malan loess in NW China: implications for the formation of loess columns

NASA Astrophysics Data System (ADS)

Li, Yanrong; Zhang, Tao; Zhang, Yongbo; Xu, Qiang

2018-06-01

Loess, as one of the main Quaternary deposits, covers approximately 6% of the land surface of the Earth. Although loess is loose and fragile, loess columns are popular and they can stand stably for hundreds of years, thereby forming a spectacular landform. The formation of such special column-shaped soil structures is puzzling, and the underlying fundamentals remain unclear. The present study focuses on quantifying and examining the geometrical shape and spatial alignment of structural blocks of the Malan loess at different locations in the Loess Plateau of China. The structural blocks under investigation include clay- and silt-sized particles, aggregates, fragments, lumps, and columns, which vary in size from microns to tens of meters. Regardless of their size, the structural blocks of the Malan loess are found to be similar in shape, i.e., elongated with a length-to-width ratio of approximately 2.6. The aggregates, fragments, lumps, columns, and macropores between aggregates exhibit strong concentration in the vertical or subvertical alignment. These phenomena imply that the Malan loess is anisotropic and it is composed of a combination of vertically aligned strong units and vertically aligned weak segments. Based on this, "vertiloess" structure is proposed to denote this combination. The vertiloess structure prevents horizontal erosion, but favors spalling, peeling, toppling, falling and cracking-sliding of vertical loess pieces, thereby forming loess columns.

High-Pressure Structural Response of an Insensitive Energetic Crystal: Dihydroxylammonium 5,5'-Bistetrazole-1,1'-diolate (TKX-50)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi-Gang

2017-03-06

The structural response of a novel, insensitive energetic crystal—dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)—was examined under high pressure. Using synchrotron single-crystal X-ray diffraction measurements, details of molecular, intermolecular, and crystal changes were determined to ~10 GPa to understand its structural stability. The experimental results showed that TKX-50 exhibits highly anisotropic compression and significantly lower volume compressibility than currently known energetic crystals. These results are found to be in general agreement with our previous predictions from the DFT calculations. Additionally, the experimental data revealed anomalous compression—an expansion of the unit cell along the a axis (negative linear compressibility, NLC) upon compression to ~3 GPa.more » The structural analyses demonstrated that this unusual effect, the first such observation in an energetic crystal, is a consequence of the highly anisotropic response of 3D motifs, comprised of two parallel anions [(C 2N 8O 2) 2–] linked with two cations [(NH 3OH) +] through four strong hydrogen bonds. The present results demonstrate that the structural stability of TKX-50 is controlled by the strong and highly anisotropic intermolecular interactions, and these may contribute to its shock insensitivity.« less

High-pressure structural response of an insensitive energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi -Gang

The structural response of a novel, insensitive energetic crystal—dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)—was examined under high pressure. Using synchrotron single-crystal X-ray diffraction measurements, details of molecular, intermolecular, and crystal changes were determined to ~10 GPa to understand its structural stability. The experimental results showed that TKX-50 exhibits highly anisotropic compression and significantly lower volume compressibility than currently known energetic crystals. These results are found to be in general agreement with our previous predictions from the DFT calculations. Additionally, the experimental data revealed anomalous compression—an expansion of the unit cell along the a axis (negative linear compressibility, NLC) upon compression to ~3 GPa.more » The structural analyses demonstrated that this unusual effect, the first such observation in an energetic crystal, is a consequence of the highly anisotropic response of 3D motifs, comprised of two parallel anions [(C 2N 8O 2) 2–] linked with two cations [(NH 3OH) +] through four strong hydrogen bonds. Finally, the present results demonstrate that the structural stability of TKX-50 is controlled by the strong and highly anisotropic intermolecular interactions, and these may contribute to its shock insensitivity.« less

Structure and Electronic Properties of Interface-Confined Oxide Nanostructures

DOE PAGES

Liu, Yun; Ning, Yanxiao; Yu, Liang; ...

2017-09-16

The controlled fabrication of nanostructures has often made use of a substrate template to mediate and control the growth kinetics. Electronic substrate-mediated interactions have been demonstrated to guide the assembly of organic molecules or the nucleation of metal atoms but usually at cryogenic temperatures, where the diffusion has been limited. Combining STM, STS, and DFT studies, we report that the strong electronic interaction between transition metals and oxides could indeed govern the growth of low-dimensional oxide nanostructures. As a demonstration, a series of FeO triangles, which are of the same structure and electronic properties but with different sizes (side lengthmore » >3 nm), are synthesized on Pt(111). The strong interfacial interaction confines the growth of FeO nanostructures, leading to a discrete size distribution and a uniform step structure. Given the same interfacial configuration, as-grown FeO nanostructures not only expose identical edge/surface structure but also exhibit the same electronic properties, as manifested by the local density of states and local work functions. We expect the interfacial confinement effect can be generally applied to control the growth of oxide nanostructures on transition metal surfaces. These oxide nanostructures of the same structure and electronic properties are excellent models for studies of nanoscale effects and applications.« less

Structure and Electronic Properties of Interface-Confined Oxide Nanostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yun; Ning, Yanxiao; Yu, Liang

The controlled fabrication of nanostructures has often made use of a substrate template to mediate and control the growth kinetics. Electronic substrate-mediated interactions have been demonstrated to guide the assembly of organic molecules or the nucleation of metal atoms but usually at cryogenic temperatures, where the diffusion has been limited. Combining STM, STS, and DFT studies, we report that the strong electronic interaction between transition metals and oxides could indeed govern the growth of low-dimensional oxide nanostructures. As a demonstration, a series of FeO triangles, which are of the same structure and electronic properties but with different sizes (side lengthmore » >3 nm), are synthesized on Pt(111). The strong interfacial interaction confines the growth of FeO nanostructures, leading to a discrete size distribution and a uniform step structure. Given the same interfacial configuration, as-grown FeO nanostructures not only expose identical edge/surface structure but also exhibit the same electronic properties, as manifested by the local density of states and local work functions. We expect the interfacial confinement effect can be generally applied to control the growth of oxide nanostructures on transition metal surfaces. These oxide nanostructures of the same structure and electronic properties are excellent models for studies of nanoscale effects and applications.« less

High-pressure structural response of an insensitive energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)

DOE PAGES

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi -Gang; ...

2017-02-28

The structural response of a novel, insensitive energetic crystal—dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)—was examined under high pressure. Using synchrotron single-crystal X-ray diffraction measurements, details of molecular, intermolecular, and crystal changes were determined to ~10 GPa to understand its structural stability. The experimental results showed that TKX-50 exhibits highly anisotropic compression and significantly lower volume compressibility than currently known energetic crystals. These results are found to be in general agreement with our previous predictions from the DFT calculations. Additionally, the experimental data revealed anomalous compression—an expansion of the unit cell along the a axis (negative linear compressibility, NLC) upon compression to ~3 GPa.more » The structural analyses demonstrated that this unusual effect, the first such observation in an energetic crystal, is a consequence of the highly anisotropic response of 3D motifs, comprised of two parallel anions [(C 2N 8O 2) 2–] linked with two cations [(NH 3OH) +] through four strong hydrogen bonds. Finally, the present results demonstrate that the structural stability of TKX-50 is controlled by the strong and highly anisotropic intermolecular interactions, and these may contribute to its shock insensitivity.« less

Interfacial Coupling and Electronic Structure of Two-Dimensional Silicon Grown on the Ag(111) Surface at High Temperature.

PubMed

Feng, Jiagui; Wagner, Sean R; Zhang, Pengpeng

2015-06-18

Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that strongly deviate from the freestanding case. Here, combining scanning tunneling microscopy/spectroscopy and differential conductance mapping, we show that the electrical properties of the (√3 x √3) phase of few-layer Si grown on Ag(111) strongly depend on film thickness, where the electron phase coherence length decreases and the free-electron-like surface state gradually diminishes when approaching the interface. These features are presumably attributable to the inelastic inter-band electron-electron scattering originating from the overlap between the surface state, interface state and the bulk state of the substrate. We further demonstrate that the intrinsic electronic structure of the as grown (√3 x √3) phase is identical to that of the (√3 x √3)R30° reconstructed Ag on Si(111), both of which exhibit the parabolic energy-momentum dispersion relation with comparable electron effective masses. These findings highlight the essential role of interfacial coupling on the properties of two-dimensional Si structures grown on supporting substrates, which should be thoroughly scrutinized in pursuit of silicene.

Ultra-thin, conformal, and hydratable color-absorbers using silk protein hydrogel

NASA Astrophysics Data System (ADS)

Umar, Muhammad; Min, Kyungtaek; Jo, Minsik; Kim, Sunghwan

2018-06-01

Planar and multilayered photonic devices offer unprecedented opportunities in biological and chemical sensing due to strong light-matter interactions. However, uses of rigid substances such as semiconductors and dielectrics confront photonic devices with issues of biocompatibility and a mechanical mismatch for their application on humid, uneven, and soft biological surfaces. Here, we report that favorable material traits of natural silk protein led to the fabrication of an ultra-thin, conformal, and water-permeable (hydratable) metal-insulator-metal (MIM) color absorber that was mapped on soft, curved, and hydrated biological interfaces. Strong absorption was induced in the MIM structure and could be tuned by hydration and tilting of the sample. The transferred MIM color absorbers reached the exhibition of a very strong resonant absorption in the visible and near infra-red ranges. In addition, we demonstrated that the conformal resonator could function as a refractometric glucose sensor applied on a contact lens.

Seismic anisotropy of the Archean crust in the Minnesota River Valley, Superior Province

NASA Astrophysics Data System (ADS)

Ferré, Eric C.; Gébelin, Aude; Conder, James A.; Christensen, Nik; Wood, Justin D.; Teyssier, Christian

2014-03-01

The Minnesota River Valley (MRV) subprovince is a well-exposed example of late Archean lithosphere. Its high-grade gneisses display a subhorizontal layering, most likely extending down to the crust-mantle boundary. The strong linear fabric of the gneisses results from high-temperature plastic flow during collage-related contraction. Seismic anisotropies measured up to 1 GPa in the laboratory, and seismic anisotropies calculated through forward-modeling indicate ΔVP ~5-6% and ΔVS ~3%. The MRV crust exhibits a strong macroscopic layering and foliation, and relatively strong seismic anisotropies at the hand specimen scale. Yet the horizontal attitude of these structures precludes any substantial contribution of the MRV crust to shear wave splitting for vertically propagating shear waves such as SKS. The origin of the regionally low seismic anisotropy must lie in the upper mantle. A horizontally layered mantle underneath the United States interior could provide an explanation for the observed low SWS.

Confinement and Structural Changes in Vertically Aligned Dust Structures

NASA Astrophysics Data System (ADS)

Hyde, Truell

2013-10-01

In physics, confinement is known to influence collective system behavior. Examples include coulomb crystal variants such as those formed from ions or dust particles (classical), electrons in quantum dots (quantum) and the structural changes observed in vertically aligned dust particle systems formed within a glass box placed on the lower electrode of a Gaseous Electronics Conference (GEC) rf reference cell. Recent experimental studies have expanded the above to include the biological domain by showing that the stability and dynamics of proteins confined through encapsulation and enzyme molecules placed in inorganic cavities such as those found in biosensors are also directly influenced by their confinement. In this paper, the self-assembly and subsequent collective behavior of structures formed from n, charged dust particles interacting with one another and located within a glass box placed on the lower, powered electrode of a GEC rf reference cell is discussed. Self-organized formation of vertically aligned one-dimensional chains, two-dimensional zigzag structures, and three-dimensional helical structures of triangular, quadrangular, pentagonal, hexagonal, and heptagonal symmetries are shown to occur. System evolution is shown to progress from one-dimensional chain structures, through a zigzag transition to a two-dimensional, spindle like structures, and then to various three-dimensional, helical structures exhibiting various symmetries. Stable configurations are shown to be strongly dependent upon system confinement. The critical conditions for structural transitions as well as the basic symmetry exhibited by the one-, two-, and three-dimensional structures that subsequently develop will be shown to be in good agreement with molecular dynamics simulations.

Modality-Spanning Deficits in Attention-Deficit/Hyperactivity Disorder in Functional Networks, Gray Matter, and White Matter

PubMed Central

Kessler, Daniel; Angstadt, Michael; Welsh, Robert C.

2014-01-01

Previous neuroimaging investigations in attention-deficit/hyperactivity disorder (ADHD) have separately identified distributed structural and functional deficits, but interconnections between these deficits have not been explored. To unite these modalities in a common model, we used joint independent component analysis, a multivariate, multimodal method that identifies cohesive components that span modalities. Based on recent network models of ADHD, we hypothesized that altered relationships between large-scale networks, in particular, default mode network (DMN) and task-positive networks (TPNs), would co-occur with structural abnormalities in cognitive regulation regions. For 756 human participants in the ADHD-200 sample, we produced gray and white matter volume maps with voxel-based morphometry, as well as whole-brain functional connectomes. Joint independent component analysis was performed, and the resulting transmodal components were tested for differential expression in ADHD versus healthy controls. Four components showed greater expression in ADHD. Consistent with our a priori hypothesis, we observed reduced DMN-TPN segregation co-occurring with structural abnormalities in dorsolateral prefrontal cortex and anterior cingulate cortex, two important cognitive control regions. We also observed altered intranetwork connectivity in DMN, dorsal attention network, and visual network, with co-occurring distributed structural deficits. There was strong evidence of spatial correspondence across modalities: For all four components, the impact of the respective component on gray matter at a region strongly predicted the impact on functional connectivity at that region. Overall, our results demonstrate that ADHD involves multiple, cohesive modality spanning deficits, each one of which exhibits strong spatial overlap in the pattern of structural and functional alterations. PMID:25505309

Novel photoinduced phase transitions in transition metal oxides and diluted magnetic semiconductors.

PubMed

Mizokawa, Takashi

2012-10-23

Some transition metal oxides have frustrated electronic states under multiphase competition due to strongly correlated d electrons with spin, charge, and orbital degrees of freedom and exhibit drastic responses to external stimuli such as optical excitation. Here, we present photoemission studies on Pr0.55(Ca1 - ySry)0.45MnO3 (y = 0.25), SrTiO3, and Ti1 - xCoxO2 (x = 0.05, 0.10) under laser illumination and discuss electronic structural changes induced by optical excitation in these strongly correlated oxides. We discuss the novel photoinduced phase transitions in these transition metal oxides and diluted magnetic semiconductors on the basis of polaronic pictures such as orbital, ferromagnetic, and ferroelectric polarons.

Charged Particles on Surfaces: Coexistence of Dilute Phases and Periodic Structures at Interfaces

NASA Astrophysics Data System (ADS)

Loverde, Sharon M.; Solis, Francisco J.; Olvera de La Cruz, Monica

2007-06-01

We consider a mixture of two immiscible oppositely charged molecules strongly adsorbed to an interface, with a neutral nonselective molecular background. We determine the coexistence between a high density ionic periodic phase and a dilute isotropic ionic phase. We use a strong segregation approach for the periodic phase and determine the one-loop free energy for the dilute phase. Lamellar and hexagonal patterns are calculated for different charge stoichiometries of the mixture. Molecular dynamics simulations exhibit the predicted phase behavior. The periodic length scale of the solid phase is found to scale as ɛ/(lBψ3/2), where ψ is the effective charge density, lB is the Bjerrum length, and ɛ is the cohesive energy.

Characterization of the Time-Dependent Fluid-Structure Interaction of Passive Flow Control of Low Reynolds Number Membrane Wings

DTIC Science & Technology

2013-07-01

plates usually experiences separation near or at the leading-edge, creating an aerodynamic shear layer that either reattaches to form a separation...blunt-body shedding. At low angle-of-attack, however, flat plates do not exhibit strong blunt-body shedding, thus, is an unlikely driver. Additionally...range from 0 – 10% for typical flat plate membrane models in low-Re flow. Two distinct regions of membrane vibration relative to the tensioning

Thermal infrared spectral character of Hawaiian basaltic glasses

NASA Technical Reports Server (NTRS)

Crisp, Joy; Kahle, Anne B.; Abbott, Elsa A.

1990-01-01

Thermal IR reflectance spectra of exposed surfaces of Hawaiian basalt samples from Mauna Loa and Kilauea show systematic changes with age. Spectra of fresh glass collected from active lava flows showed evidence of a strong degree of disorder. After a few weeks of exposure to the laboratory environment, spectra of the top surfaces of these samples began to exhibit spectral features suggestive of ordering into silicate chainlike ansd sheetlike units. With progressive aging, features of apparent sheetlike structures became the preferred mode.

Efficient phosphate sequestration for water purification by unique sandwich-like MXene/magnetic iron oxide nanocomposites

NASA Astrophysics Data System (ADS)

Zhang, Qingrui; Teng, Jie; Zou, Guodong; Peng, Qiuming; Du, Qing; Jiao, Tifeng; Xiang, Jianyong

2016-03-01

Rationally tailored intercalation for two-dimensional (2D) layered MXene materials has aroused extraordinary enthusiasm for broadening their applications. Herein, a novel sandwiched structural 2D MXene-iron oxide (MXI) material, prepared by selectively exfoliating an Al layer followed by magnetic ferric oxide intercalation, exhibits remarkable applicability to trace phosphate sequestration in the environmental remediation realm. Compared with commercial adsorbents, the resultant MXI nanocomposite exhibits a fast separation in 120 s together with the superior treatment capacities of 2100 kg and 2400 kg per kg in simulated and real phosphate wastewater applications, respectively. Such efficient sequestration is ascribed to the formation of a unique nano-ferric oxide morphology. The ultrafine nano-Fe2O3 particles can intercalate into the interior layers of MXene, widening the layer distance, and stimulating the available overlapping activated layers; while the efficient phosphate removal can be achieved by the strong complexation onto the embedded magnetic nano-Fe3O4 with a unique sandwich-structure as well as the stimulated Ti-O terminal within MXene. Apart from the fact that this approach suggests a complementary means for environmental remediation, it opens a new trajectory to achieve the functionalization of MXene.Rationally tailored intercalation for two-dimensional (2D) layered MXene materials has aroused extraordinary enthusiasm for broadening their applications. Herein, a novel sandwiched structural 2D MXene-iron oxide (MXI) material, prepared by selectively exfoliating an Al layer followed by magnetic ferric oxide intercalation, exhibits remarkable applicability to trace phosphate sequestration in the environmental remediation realm. Compared with commercial adsorbents, the resultant MXI nanocomposite exhibits a fast separation in 120 s together with the superior treatment capacities of 2100 kg and 2400 kg per kg in simulated and real phosphate wastewater applications, respectively. Such efficient sequestration is ascribed to the formation of a unique nano-ferric oxide morphology. The ultrafine nano-Fe2O3 particles can intercalate into the interior layers of MXene, widening the layer distance, and stimulating the available overlapping activated layers; while the efficient phosphate removal can be achieved by the strong complexation onto the embedded magnetic nano-Fe3O4 with a unique sandwich-structure as well as the stimulated Ti-O terminal within MXene. Apart from the fact that this approach suggests a complementary means for environmental remediation, it opens a new trajectory to achieve the functionalization of MXene. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr09303a

Self-Assembling Multi-Component Nanofibers for Strong Bioinspired Underwater Adhesives

PubMed Central

Zhong, Chao; Gurry, Thomas; Cheng, Allen A; Downey, Jordan; Deng, Zhengtao; Stultz, Collin M.; Lu, Timothy K

2014-01-01

Many natural underwater adhesives harness hierarchically assembled amyloid nanostructures to achieve strong and robust interfacial adhesion under dynamic and turbulent environments. Despite recent advances, our understanding of the molecular design, self-assembly, and structure-function relationship of those natural amyloid fibers remains limited. Thus, designing biomimetic amyloid-based adhesives remains challenging. Here, we report strong and multi-functional underwater adhesives obtained from fusing mussel foot proteins (Mfps) of Mytilus galloprovincialis with CsgA proteins, the major subunit of Escherichia coli amyloid curli fibers. These hybrid molecular materials hierarchically self-assemble into higher-order structures, in which, according to molecular dynamics simulations, disordered adhesive Mfp domains are exposed on the exterior of amyloid cores formed by CsgA. Our fibers have an underwater adhesion energy approaching 20.9 mJ/m2, which is 1.5 times greater than the maximum of bio-inspired and bio-derived protein-based underwater adhesives reported thus far. Moreover, they outperform Mfps or curli fibers taken on their own at all pHs and exhibit better tolerance to auto-oxidation than Mfps at pH ≥7.0. This work establishes a platform for engineering multi-component self-assembling materials inspired by nature. PMID:25240674

The Crystal Structure of the Escherichia coli Autoinducer-2 Processing Protein LsrF

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diaz, Z.; Xavier, K; Miller, S

2009-01-01

Many bacteria produce and respond to the quorum sensing signal autoinducer-2 (AI-2). Escherichia coli and Salmonella typhimurium are among the species with the lsr operon, an operon containing AI-2 transport and processing genes that are up regulated in response to AI-2. One of the Lsr proteins, LsrF, has been implicated in processing the phosphorylated form of AI-2. Here, we present the structure of LsrF, unliganded and in complex with two phospho-AI-2 analogues, ribose-5-phosphate and ribulose-5-phosphate. The crystal structure shows that LsrF is a decamer of (??)8-barrels that exhibit a previously unseen N-terminal domain swap and have high structural homology withmore » aldolases that process phosphorylated sugars. Ligand binding sites and key catalytic residues are structurally conserved, strongly implicating LsrF as a class I aldolase.« less

Computational Multi-Scale Modeling of the Microstructure and Segregation of Cast Mg Alloys at Low Superheat

NASA Astrophysics Data System (ADS)

Nastac, Laurentiu; El-Kaddah, Nagy

It is well known that casting at low superheat has a strong influence on the solidification structures of the cast alloy. Recent studies on casting magnesium AZ alloys at low superheat using the Magnetic Suspension Melting (MSM) process have shown that the cast alloy exhibit a fine globular grain structure, and the grain size depend on the cooling rate. This paper describes a stochastic mesoscopic model for predicting the grain structure and segregation in cast alloys at low superheat. This model was applied to predict the globular solidification morphology and solute redistribution of Al in cast Mg AZ31B alloy at different cooling rates. The predictions were found to be in good agreement with the observed grain structure and Al segregation. This makes the model a very useful tool for optimizing the solidification structure of cast magnesium alloys.

Negative thermal expansion near two structural quantum phase transitions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman

Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K formore » dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions.We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion« less

Negative thermal expansion near two structural quantum phase transitions

NASA Astrophysics Data System (ADS)

Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman; Trivedi, Sudhir; Guzmán-Verri, G. G.; Hancock, Jason N.

2017-12-01

Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions. We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of new materials exhibiting negative thermal expansion.

Chain and mirophase-separated structures of ultrathin polyurethane films

NASA Astrophysics Data System (ADS)

Kojio, Ken; Uchiba, Yusuke; Yamamoto, Yasunori; Motokucho, Suguru; Furukawa, Mutsuhisa

2009-08-01

Measurements are presented how chain and microphase-separated structures of ultrathin polyurethane (PU) films are controlled by the thickness. The film thickness is varied by a solution concentration for spin coating. The systems are PUs prepared from commercial raw materials. Fourier-transform infrared spectroscopic measurement revealed that the degree of hydrogen bonding among hard segment chains decreased and increased with decreasing film thickness for strong and weak microphase separation systems, respectively. The microphase-separated structure, which is formed from hard segment domains and a surrounding soft segment matrix, were observed by atomic force microscopy. The size of hard segment domains decreased with decreasing film thickness, and possibility of specific orientation of the hard segment chains was exhibited for both systems. These results are due to decreasing space for the formation of the microphase-separated structure.

Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs.

PubMed

Lee, Sang Jae; Choi, Jang-Sik; Han, Byeong-Gu; Kim, Hyoun Sook; Song, Ho-Juhn; Lee, Jaekyoo; Nam, Seungyoon; Goh, Sung-Ho; Kim, Jung-Ho; Koh, Jong Sung; Lee, Byung Il

2016-10-01

Spleen tyrosine kinase (SYK) is a cytosolic nonreceptor protein tyrosine kinase that mediates key signal transduction pathways following the activation of immune cell receptors. SYK regulates cellular events induced by the B-cell receptor and Fc receptors with high intrinsic activity. Furthermore, SYK has been regarded as an attractive target for the treatment of autoimmune diseases and cancers. Here, we report the crystal structures of SYK in complex with seven newly developed inhibitors (G206, G207, O178, O194, O259, O272, and O282) to provide structural insights into which substituents of the inhibitors and binding regions of SYK are essential for lead compound optimization. Our kinase inhibitors exhibited high inhibitory activities against SYK, with half-maximal inhibitory concentrations (IC 50 ) of approximately 0.7-33 nm, but they showed dissimilar inhibitory activities against KDR, RET, JAK2, JAK3, and FLT3. Among the seven SYK inhibitors, O272 and O282 exhibited highly specific inhibitions against SYK, whereas O194 exhibited strong inhibition of both SYK and FLT3. Three inhibitors (G206, G207, and O178) more efficiently inhibited FLT3 while still substantially inhibiting SYK activity. The binding mode analysis suggested that a highly selective SYK inhibitor can be developed by optimizing the functional groups that facilitate direct interactions with Asn499. The atomic coordinates and structure factors for human SYK are in the Protein Data Bank under accession codes 4XG2 (inhibitor-free form), 4XG3 (G206), 4XG4 (G207), 5GHV (O178), 4XG6 (O194), 4XG7 (O259), 4XG8 (O272), and 4XG9 (O282). © 2016 Federation of European Biochemical Societies.

Rare-earth organic frameworks involving three types of architecture tuned by the lanthanide contraction effect: hydrothermal syntheses, structures and luminescence.

PubMed

Deng, Zhao-Peng; Kang, Wei; Huo, Li-Hua; Zhao, Hui; Gao, Shan

2010-07-21

The first example of rare-earth organic frameworks with 3-aminopyrazine-2-carboxylic acid (Hapca) was synthesized under hydrothermal conditions and characterized by elemental analysis, IR, PL, TG, powder and single-crystal X-ray diffraction. These ten complexes exhibit three different structure types with decreasing lanthanide radii: [La(apca)(3)](n) () for type I, {[Ln(apca)(ox)(H(2)O)(2)].H(2)O}(n) (Ln = Pr (2), Nd (3), ox = oxalate) for type II, and [Ln(2)(apca)(4)(OH)(2)(H(2)O)(2)](n) (Ln = Sm (4), Eu (5), Gd (6), Tb (7), Dy (8), Er (9), Y (10)) for type III. The structure of type I consists of 1D "snowflake" chains along a-axis, which are further interconnected by hydrogen bonds to produce a 3D sra net topology containing infinite (-C-O-La-)(n) rod-shaped SBU. Type II has 2D Ln-apca-ox 4(4)-net, in which a planar udud water tetramers (H(2)O)(4) are formed by coordinated and free water molecules. Type III also comprises of 2D 4(4)-layer network constructed from Ln-apca-OH. The structure diversity is mainly caused by the variation of coordinated ligand and lanthanide contraction effect. Remarkably, the oxalate in type II was in situ synthesized from 3-aminopyrazine-2-carboxylic acid through an oxidation-hydrolysis reaction. The luminescent investigations reveal that complex exhibits strong blue emission and complex exhibits characteristic luminescence of Eu(3+).

Thermoluminescence characteristics of a chondrite (Holbrook) and an aubrite achondrite (Norton County) meteorites.

PubMed

Bossin, Lily; Kazakis, Nikolaos A; Kitis, George; Tsirliganis, Nestor C

2017-09-01

The present study constitutes the first part of a meteorite project, currently in progress, towards the full and thorough dosimetric study (TL and OSL) of two different meteorites of recent fall, Norton County and Holbrook. Both meteorites exhibit strong TL sensitivity, linear dose response and no saturation for doses up to 2kGy. However, the two meteorites exhibited a very dissimilar TL glow curve and behaviour regarding sensitization and fading. Notably, the Norton County aubrite achondrite was found to exhibit a strong fading of the high-temperature peak (~300°C), attributed to anomalous fading, whereas Holbrook did not seem to show signs of anomalous fading. Since quantitative conclusions regarding the thermal and irradiation history of meteorites, require knowledge of the detailed peak structure of the glow curve and deeper understanding of the trapping mechanism, the glow curves, after irradiation in the range 10-2000Gy, were deconvoluted using general order kinetics. The fitting parameters extracted point towards complex non-strictly first order mechanisms with a multitude of traps acting very differently. All the above, combined with future OSL measurements, currently in progress, are expected to shed light on the nature of the involved traps in both phenomena (energy depth, light-resistance etc), which would allow to extract more concrete conclusions about their history. Copyright © 2017 Elsevier Ltd. All rights reserved.

Study of interlayer coupling between FePt and FeCoB thin films through MgO spacer layer

NASA Astrophysics Data System (ADS)

Singh, Sadhana; Kumar, Dileep; Gupta, Mukul; Reddy, V. Raghvendra

2017-05-01

Interlayer exchange coupling between hard-FePt and soft-FeCoB magnetic layers has been studied with increasing thickness of insulator MgO spacer layer in FePt/MgO/FeCoB sandwiched structure. A series of the samples were prepared in identical condition using ion beam sputtering method and characterized for their magnetic and structural properties using magneto-optical Kerr effect (MOKE) and X-ray reflectivity measurements. The nature of coupling between FePt and FeCoB was found to be ferromagnetic which decreases exponentially with increasing thickness of MgO layer. At very low thickness of MgO layer, both layers were found strongly coupled thus exhibiting coherent magnetization reversal. At higher thickness, both layers were found decoupled and magnetization reversal occurred at different switching fields. Strong coupling at very low thickness is attributed to pin holes in MgO layer which lead to direct coupling whereas on increasing thickness, coupling may arise due to magneto-static interactions.

Constraints on trait combinations explain climatic drivers of biodiversity: the importance of trait covariance in community assembly.

PubMed

Dwyer, John M; Laughlin, Daniel C

2017-07-01

Trade-offs maintain diversity and structure communities along environmental gradients. Theory indicates that if covariance among functional traits sets a limit on the number of viable trait combinations in a given environment, then communities with strong multidimensional trait constraints should exhibit low species diversity. We tested this prediction in winter annual plant assemblages along an aridity gradient using multilevel structural equation modelling. Univariate and multivariate functional diversity measures were poorly explained by aridity, and were surprisingly poor predictors of community richness. By contrast, the covariance between maximum height and seed mass strengthened along the aridity gradient, and was strongly associated with richness declines. Community richness had a positive effect on local neighbourhood richness, indicating that climate effects on trait covariance indirectly influence diversity at local scales. We present clear empirical evidence that declines in species richness along gradients of environmental stress can be due to increasing constraints on multidimensional phenotypes. © 2017 John Wiley & Sons Ltd/CNRS.

Precision control of drying using rhythmic dancing of sessile nanoparticle laden droplets

NASA Astrophysics Data System (ADS)

Sanyal, Apratim; Basu, Saptarshi; Chowdhuri, Subham; Kabi, Prasenjit; Chaudhuri, Swetaprovo

2014-04-01

This work analyses the unique spatio-temporal alteration of the deposition pattern of evaporating nanoparticle laden droplets resting on a hydrophobic surface through targeted low frequency substrate vibrations. External excitation near the lowest resonant mode (n = 2) of the droplet initially de-pins and then subsequently re-pins the droplet edge creating pseudo-hydrophilicity (low contact angle). Vibration subsequently induces droplet shape oscillations (cyclic elongation and flattening) resulting in strong flow recirculation. This strong radially outward liquid flow augments nanoparticle transport, vaporization, and agglomeration near the pinned edge resulting in much reduced drying time under certain characteristic frequency of oscillations. The resultant deposit exhibits a much flatter structure with sharp, defined peripheral wedge topology as compared to natural drying. Such controlled manipulation of transport enables tailoring of structural and topological morphology of the deposits and offers possible routes towards controlling the formation and drying timescales which are crucial for applications ranging from pharmaceutics to surface patterning.

Co-assembly in chitosan-surfactant mixtures: thermodynamics, structures, interfacial properties and applications.

PubMed

Chiappisi, Leonardo; Gradzielski, Michael

2015-06-01

In this review, different aspects characterizing chitosan-surfactant mixtures are summarized and compared. Chitosan is a bioderived cationic polysaccharide that finds wide-ranged applications in various field, e.g., medical or food industry, in which synergistic effects with surfactant can play a fundamental role. In particular, the behavior of chitosan interacting with strong and weak anionic, nonionic as well as cationic surfactants is reviewed. We put a focus on oppositely charged systems, as they exhibit the most interesting features. In that context, we discuss the thermodynamic description of the interaction and in particular the structural changes as they occur as a function of the mixed systems and external parameters. Moreover, peculiar properties of chitosan coated phospholipid vesicles are summarized. Finally, their co-assembly at interfaces is briefly reviewed. Despite the behavior of the mentioned systems might strongly differ, resulting in a high variety of properties, few general rules can be pointed out which improve the understanding of such complex systems. Copyright © 2015 Elsevier B.V. All rights reserved.

Structural and quantum chemical analysis of exciton coupling in homo- and heteroaggregate stacks of merocyanines

NASA Astrophysics Data System (ADS)

Bialas, David; Zitzler-Kunkel, André; Kirchner, Eva; Schmidt, David; Würthner, Frank

2016-09-01

Exciton coupling is of fundamental importance and determines functional properties of organic dyes in (opto-)electronic and photovoltaic devices. Here we show that strong exciton coupling is not limited to the situation of equal chromophores as often assumed. Quadruple dye stacks were obtained from two bis(merocyanine) dyes with same or different chromophores, respectively, which dimerize in less-polar solvents resulting in the respective homo- and heteroaggregates. The structures of the quadruple dye stacks were assigned by NMR techniques and unambiguously confirmed by single-crystal X-ray analysis. The heteroaggregate stack formed from the bis(merocyanine) bearing two different chromophores exhibits remarkably different ultraviolet/vis absorption bands compared with those of the homoaggregate of the bis(merocyanine) comprising two identical chromophores. Quantum chemical analysis based on an extension of Kasha's exciton theory appropriately describes the absorption properties of both types of stacks revealing strong exciton coupling also between different chromophores within the heteroaggregate.

Longitudinal Validation of General and Specific Structural Features of Personality Pathology

PubMed Central

Wright, Aidan G.C.; Hopwood, Christopher J.; Skodol, Andrew E.; Morey, Leslie C.

2016-01-01

Theorists have long argued that personality disorder (PD) is best understood in terms of general impairments shared across the disorders as well as more specific instantiations of pathology. A model based on this theoretical structure was proposed as part of the DSM-5 revision process. However, only recently has this structure been subjected to formal quantitative evaluation, with little in the way of validation efforts via external correlates or prospective longitudinal prediction. We used the Collaborative Longitudinal Study of Personality Disorders dataset to: (1) estimate structural models that parse general from specific variance in personality disorder features, (2) examine patterns of growth in general and specific features over the course of 10 years, and (3) establish concurrent and dynamic longitudinal associations in PD features and a host of external validators including basic personality traits and psychosocial functioning scales. We found that general PD exhibited much lower absolute stability and was most strongly related to broad markers of psychosocial functioning, concurrently and longitudinally, whereas specific features had much higher mean stability and exhibited more circumscribed associations with functioning. However, both general and specific factors showed recognizable associations with normative and pathological traits. These results can inform efforts to refine the conceptualization and diagnosis of personality pathology. PMID:27819472

Structure-related frustrated magnetism of nanosized polyoxometalates: aesthetics and properties in harmony.

PubMed

Kögerler, Paul; Tsukerblat, Boris; Müller, Achim

2010-01-07

The structural versatility characterizing polyoxometalate chemistry, in combination with the option to deliberately use well-defined building blocks, serves as the foundation for the generation of a large family of magnetic clusters, frequently comprising highly symmetric spin arrays. If the spin centers are coupled by antiferromagnetic exchange, some of these systems exhibit spin frustration, which can result in novel magnetic properties of purely molecular origins. We discuss here the magnetic properties of selected nanosized polyoxometalate clusters featuring spin triangles as their magnetic 'building blocks' or fragments. This includes unique porous Keplerate clusters of the type {(Mo)Mo(5)}(12)M(30) (M = Fe(III), Cr(III), V(IV)) with the spin centers defining a regular icosidodecahedron and the {V(15)As(6)}-type cluster sphere containing a single equilateral spin triangle; these species are widely discussed and studied in the literature for their role in materials science as molecular representations of Kagomé lattices and in relation to quantum computing, respectively. Exhibiting fascinating and unique structural features, these magnetic molecules allow the study of the implications of frustrated spin ordering. Furthermore, this perspective covers the impact of spin frustration on the degeneracy of the ground state and related problems, namely strong magnetic anisotropy and the interplay of antisymmetric exchange and structural Jahn-Teller effects.

Tetragonal bismuth bilayer: A stable and robust quantum spin hall insulator

DOE PAGES

Kou, Liangzhi; Tan, Xin; Ma, Yandong; ...

2015-11-23

In this study, topological insulators (TIs) exhibit novel physics with great promise for new devices, but considerable challenges remain to identify TIs with high structural stability and large nontrivial band gap suitable for practical applications. Here we predict by first-principles calculations a two-dimensional (2D) TI, also known as a quantum spin Hall (QSH) insulator, in a tetragonal bismuth bilayer (TB-Bi) structure that is dynamically and thermally stable based on phonon calculations and finite-temperature molecular dynamics simulations. Density functional theory and tight-binding calculations reveal a band inversion among the Bi-p orbits driven by the strong intrinsic spin–orbit coupling, producing a largemore » nontrivial band gap, which can be effectively tuned by moderate strains. The helical gapless edge states exhibit a linear dispersion with a high Fermi velocity comparable to that of graphene, and the QSH phase remains robust on a NaCl substrate. These remarkable properties place TB-Bi among the most promising 2D TIs for high-speed spintronic devices, and the present results provide insights into the intriguing QSH phenomenon in this new Bi structure and offer guidance for its implementation in potential applications.« less

Mechanically Strong Graphene/Aramid Nanofiber Composite Electrodes for Structural Energy and Power.

PubMed

Kwon, Se Ra; Harris, John; Zhou, Tianyang; Loufakis, Dimitrios; Boyd, James G; Lutkenhaus, Jodie L

2017-07-25

Structural energy and power systems offer both mechanical and electrochemical performance in a single multifunctional platform. These are of growing interest because they potentially offer reduction in mass and/or volume for aircraft, satellites, and ground transportation. To this end, flexible graphene-based supercapacitors have attracted much attention due to their extraordinary mechanical and electrical properties, yet they suffer from poor strength. This problem may be exacerbated with the inclusion of functional guest materials, often yielding strengths of <15 MPa. Here, we show that graphene paper supercapacitor electrodes containing aramid nanofibers as guest materials exhibit extraordinarily high tensile strength (100.6 MPa) and excellent electrochemical stability. This is achieved by extensive hydrogen bonding and π-π interactions between the graphene sheets and aramid nanofibers. The trade-off between capacitance and mechanical properties is evaluated as a function of aramid nanofiber loading, where it is shown that these electrodes exhibit multifunctionality superior to that of other graphene-based supercapacitors, nearly rivaling those of graphene-based pseudocapacitors. We anticipate these composite electrodes to be a starting point for structural energy and power systems that harness the mechanical properties of aramid nanofibers.

The unusual magnetism of nanoparticle LaCoO3.

PubMed

Durand, A M; Belanger, D P; Hamil, T J; Ye, F; Chi, S; Fernandez-Baca, J A; Booth, C H; Abdollahian, Y; Bhat, M

2015-05-08

Bulk and nanoparticle powders of LaCoO3 (LCO) were synthesized and their magnetic and structural properties were studied using SQUID magnetometry and neutron diffraction. The bulk and large nanoparticles exhibit weak ferromagnetism (FM) below T ≈ 85 K and a crossover from strong to weak antiferromagnetic (AFM) correlations near a transition expressed in the lattice parameters, To≈40 K. This crossover does not occur in the smallest nanoparticles; instead, the magnetic behavior is predominantly ferromagnetic. The amount of FM in the nanoparticles depends on the amount of Co3O4 impurity phase, which induces tensile strain on the LCO lattice. A core-interface model is introduced, with the core region exhibiting the AFM crossover and with FM in the interface region near surfaces and impurity phases.

The unusual magnetism of nanoparticle LaCoO 3

DOE PAGES

Durand, A. M.; Belanger, D. P.; Hamil, T. J.; ...

2015-04-15

Bulk and nanoparticle powders of LaCoO 3 (LCO) were synthesized and their magnetic and structural properties were studied using SQUID magnetometry and neutron diffraction. The bulk and large nanoparticles exhibit weak ferromagnetism (FM) below T≈85K and a crossover from strong to weak antiferromagnetic (AFM) correlations near a transition expressed in the lattice parameters, To ≈ 40 K. This crossover does not occur in the smallest nanoparticles; instead, the magnetic behavior is predominantly ferromagnetic. The amount of FM in the nanoparticles depends on the amount of Co 3O 4 impurity phase, which induces tensile strain on the LCO lattice. A core-interfacemore » model is introduced, with the core region exhibiting the AFM crossover and with FM in the interface region near surfaces and impurity phases.« less

The unusual magnetism of nanoparticle LaCoO3

NASA Astrophysics Data System (ADS)

Durand, A. M.; Belanger, D. P.; Hamil, T. J.; Ye, F.; Chi, S.; Fernandez-Baca, J. A.; Booth, C. H.; Abdollahian, Y.; Bhat, M.

2015-05-01

Bulk and nanoparticle powders of LaCoO3 (LCO) were synthesized and their magnetic and structural properties were studied using SQUID magnetometry and neutron diffraction. The bulk and large nanoparticles exhibit weak ferromagnetism (FM) below T ≈ 85 K and a crossover from strong to weak antiferromagnetic (AFM) correlations near a transition expressed in the lattice parameters, To≈40 K. This crossover does not occur in the smallest nanoparticles; instead, the magnetic behavior is predominantly ferromagnetic. The amount of FM in the nanoparticles depends on the amount of Co3O4 impurity phase, which induces tensile strain on the LCO lattice. A core-interface model is introduced, with the core region exhibiting the AFM crossover and with FM in the interface region near surfaces and impurity phases.

Effects of Monomer Structure on Their Organization and Polymerization in a Smectic Liquid Crystal

PubMed

Guymon; Hoggan; Clark; Rieker; Walba; Bowman

1997-01-03

Photopolymerizable diacrylate monomers dissolved in fluid-layer smectic A and smectic C liquid crystal (LC) hosts exhibited significant spatial segregation and orientation that depend strongly on monomer structure. Small, flexible monomers such as 1,6-hexanediol diacrylate (HDDA) oriented parallel to the smectic layers and intercalated, whereas rod-shaped mesogen-like monomers such as 1,4-di-(4-(6-acryloyloxyhexyloxy)benzoyloxy)-2-methylbenzene (C6M) oriented normal to the smectic layers and collected within them. Such spatial segregation caused by the smectic layering dramatically enhanced photopolymerization rates; for HDDA, termination rates were reduced, whereas for C6M, both the termination and propagation rates were increased. These polymerization precursor structures suggest novel materials-design paradigms for gel LCs and nanophase-separated polymer systems.

Magnetic ionic liquids in analytical chemistry: A review.

PubMed

Clark, Kevin D; Nacham, Omprakash; Purslow, Jeffrey A; Pierson, Stephen A; Anderson, Jared L

2016-08-31

Magnetic ionic liquids (MILs) have recently generated a cascade of innovative applications in numerous areas of analytical chemistry. By incorporating a paramagnetic component within the cation or anion, MILs exhibit a strong response toward external magnetic fields. Careful design of the MIL structure has yielded magnetoactive compounds with unique physicochemical properties including high magnetic moments, enhanced hydrophobicity, and the ability to solvate a broad range of molecules. The structural tunability and paramagnetic properties of MILs have enabled magnet-based technologies that can easily be added to the analytical method workflow, complement needed extraction requirements, or target specific analytes. This review highlights the application of MILs in analytical chemistry and examines the important structural features of MILs that largely influence their physicochemical and magnetic properties. Copyright © 2016 Elsevier B.V. All rights reserved.

Design, synthesis and structure-activity relationship of indoxacarb analogs as voltage-gated sodium channel blocker.

PubMed

Hao, Wenbo; Fu, Chunling; Yu, Huijuan; Chen, Jian; Xu, Hanhong; Shao, Guang; Jiang, Dingxin

2015-10-15

Indoxacarb, the first commercialized pyrazoline-type sodium-channel blocker, is a commonly used insecticide because of high selectivity. To discover sodium-channel blocker with high insecticidal activity, a series of novel indoxacarb analogs were designed and synthesized by judicious structural modifications of the substituent group of C5, C6 in indenone and C'4 in benzene ring. Some analogs exhibited significant insecticidal activities against Spodoptera litura F. and excellent BgNav1-1a channel inhibitory activity. The structure-activity analysis indicated that the presence of strong electron-withdrawing group and decreased steric hindrance of indenone ring (R(1), R(2)) in 5- and 6-position could enhance larvicidal activity and BgNav1-1a channel inhibitory activity. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structure–function relationships in single molecule rectification by N-phenylbenzamide derivatives

DOE PAGES

Koenigsmann, Christopher; Ding, Wendu; Koepf, Matthieu; ...

2016-06-30

Here, we examine structure–function relationships in a series of N-phenylbenzamide (NPBA) derivatives by using computational modeling to identify molecular structures that exhibit both rectification and good conductance together with experimental studies of bias-dependent single molecule conductance and rectification behavior using the scanning tunneling microscopy break-junction technique. From a large number of computationally screened molecular diode structures, we have identified NPBA as a promising candidate, relative to the other structures that were screened. We demonstrate experimentally that conductance and rectification are both enhanced by functionalization of the NPBA 4-carboxamido-aniline moiety with electron donating methoxy groups, and are strongly correlated with themore » energy of the conducting frontier orbital relative to the Fermi level of the gold leads used in break-junction experiments.« less

Structure–function relationships in single molecule rectification by N-phenylbenzamide derivatives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koenigsmann, Christopher; Ding, Wendu; Koepf, Matthieu

Here, we examine structure–function relationships in a series of N-phenylbenzamide (NPBA) derivatives by using computational modeling to identify molecular structures that exhibit both rectification and good conductance together with experimental studies of bias-dependent single molecule conductance and rectification behavior using the scanning tunneling microscopy break-junction technique. From a large number of computationally screened molecular diode structures, we have identified NPBA as a promising candidate, relative to the other structures that were screened. We demonstrate experimentally that conductance and rectification are both enhanced by functionalization of the NPBA 4-carboxamido-aniline moiety with electron donating methoxy groups, and are strongly correlated with themore » energy of the conducting frontier orbital relative to the Fermi level of the gold leads used in break-junction experiments.« less

Topological structure dynamics revealing collective evolution in active nematics

PubMed Central

Shi, Xia-qing; Ma, Yu-qiang

2013-01-01

Topological defects frequently emerge in active matter like bacterial colonies, cytoskeleton extracts on substrates, self-propelled granular or colloidal layers and so on, but their dynamical properties and the relations to large-scale organization and fluctuations in these active systems are seldom touched. Here we reveal, through a simple model for active nematics using self-driven hard elliptic rods, that the excitation, annihilation and transportation of topological defects differ markedly from those in non-active media. These dynamical processes exhibit strong irreversibility in active nematics in the absence of detailed balance. Moreover, topological defects are the key factors in organizing large-scale dynamic structures and collective flows, resulting in multi-spatial temporal effects. These findings allow us to control the self-organization of active matter through topological structures. PMID:24346733

Structure determination of the ordered (2 × 1) phase of NiSi surface alloy on Ni(111) using low-energy electron diffraction

NASA Astrophysics Data System (ADS)

Sazzadur Rahman, Md.; Amirul Islam, Md.; Saha, Bidyut Baran; Nakagawa, Takeshi; Mizuno, Seigi

2015-12-01

The (2 × 1) structure of the two-dimensional nickel silicide surface alloy on Ni(111) was investigated using quantitative low-energy electron diffraction analysis. The unit cell of the determined silicide structure contains one Si and one Ni atom, corresponding to a chemical formula of NiSi. The Si atoms adopt substitutional face-centered cubic hollow sites on the Ni(111) substrate. The Ni-Si bond lengths were determined to be 2.37 and 2.34 Å. Both the alloy surface and the underlying first layers of Ni atoms exhibit slight corrugation. The Ni-Si interlayer distance is smaller than the Ni-Ni interlayer distance, which indicates that Si atoms and underlying Ni atoms strongly interact.

A study of the origin of large magnetic field coupled electric polarization in HoAl(BO3)4

NASA Astrophysics Data System (ADS)

Yu, Tian; Zhang, Han; Tyson, Trevor; Chen, Zhiqiang; Abeykoon, Milinda; Nelson, Christie; Bezmaternykh, Leonard

2015-03-01

The multiferroic system RAl(BO3)4 is known to exhibit a strong coupling of magnetic field to the electrical polarization. Recently a giant magnetoelectric effect was found in HoAl3(BO3)4 system. This phenomenon is considered quite interesting because the value discovered is significantly higher than reported values of linear magnetoelectric or even multiferroic compounds. We are conducting detailed structural measurements to understand the coupling. We are exploring the local and long range structure in these systems using x-ray PDF, XAFS and single crystal diffraction measurement between 10 K and 400 K. Structural parameters including lattice parameters and ADPs are being determined over the full temperature range. This work is supported by DOE Grant DE-FG02-07ER46402.

Analysis and seismic tests of composite shear walls with CFST columns and steel plate deep beams

NASA Astrophysics Data System (ADS)

Dong, Hongying; Cao, Wanlin; Wu, Haipeng; Zhang, Jianwei; Xu, Fangfang

2013-12-01

A composite shear wall concept based on concrete filled steel tube (CFST) columns and steel plate (SP) deep beams is proposed and examined in this study. The new wall is composed of three different energy dissipation elements: CFST columns; SP deep beams; and reinforced concrete (RC) strips. The RC strips are intended to allow the core structural elements — the CFST columns and SP deep beams — to work as a single structure to consume energy. Six specimens of different configurations were tested under cyclic loading. The resulting data are analyzed herein. In addition, numerical simulations of the stress and damage processes for each specimen were carried out, and simulations were completed for a range of location and span-height ratio variations for the SP beams. The simulations show good agreement with the test results. The core structure exhibits a ductile yielding mechanism characteristic of strong column-weak beam structures, hysteretic curves are plump and the composite shear wall exhibits several seismic defense lines. The deformation of the shear wall specimens with encased CFST column and SP deep beam design appears to be closer to that of entire shear walls. Establishing optimal design parameters for the configuration of SP deep beams is pivotal to the best seismic behavior of the wall. The new composite shear wall is therefore suitable for use in the seismic design of building structures.

Fine structure of metal-insulator transition in EuO resolved by doping engineering.

PubMed

Averyanov, Dmitry V; Parfenov, Oleg E; Tokmachev, Andrey M; Karateev, Igor A; Kondratev, Oleg A; Taldenkov, Alexander N; Platunov, Mikhail S; Wilhelm, Fabrice; Rogalev, Andrei; Storchak, Vyacheslav G

2018-05-11

Metal-insulator transitions (MITs) offer new functionalities for nanoelectronics. However, ongoing attempts to control the resistivity by external stimuli are hindered by strong coupling of spin, charge, orbital and lattice degrees of freedom. This difficulty presents a quest for materials which exhibit MIT caused by a single degree of freedom. In the archetypal ferromagnetic semiconductor EuO, magnetic orders dominate the MIT. Here we report a new approach to take doping under control in this material on the nanoscale: formation of oxygen vacancies is strongly suppressed to exhibit the highest MIT resistivity jump and magnetoresistance among thin films. The nature of the MIT is revealed in Gd doped films. The critical doping is determined to be more than an order of magnitude lower than in all previous studies. In lightly doped films, a remarkable thermal hysteresis in resistivity is discovered. It extends over 100 K in the paramagnetic phase reaching 3 orders of magnitude. In the warming mode, the MIT is shown to be a two-step process. The resistivity patterns are consistent with an active role of magnetic polarons-formation of a narrow band and its thermal destruction. High-temperature magnetic polaron effects include large negative magnetoresistance and ferromagnetic droplets revealed by x-ray magnetic circular dichroism. Our findings have wide-range implications for the understanding of strongly correlated oxides and establish fundamental benchmarks to guide theoretical models of the MIT.

Fine structure of metal–insulator transition in EuO resolved by doping engineering

NASA Astrophysics Data System (ADS)

Averyanov, Dmitry V.; Parfenov, Oleg E.; Tokmachev, Andrey M.; Karateev, Igor A.; Kondratev, Oleg A.; Taldenkov, Alexander N.; Platunov, Mikhail S.; Wilhelm, Fabrice; Rogalev, Andrei; Storchak, Vyacheslav G.

2018-05-01

Metal–insulator transitions (MITs) offer new functionalities for nanoelectronics. However, ongoing attempts to control the resistivity by external stimuli are hindered by strong coupling of spin, charge, orbital and lattice degrees of freedom. This difficulty presents a quest for materials which exhibit MIT caused by a single degree of freedom. In the archetypal ferromagnetic semiconductor EuO, magnetic orders dominate the MIT. Here we report a new approach to take doping under control in this material on the nanoscale: formation of oxygen vacancies is strongly suppressed to exhibit the highest MIT resistivity jump and magnetoresistance among thin films. The nature of the MIT is revealed in Gd doped films. The critical doping is determined to be more than an order of magnitude lower than in all previous studies. In lightly doped films, a remarkable thermal hysteresis in resistivity is discovered. It extends over 100 K in the paramagnetic phase reaching 3 orders of magnitude. In the warming mode, the MIT is shown to be a two-step process. The resistivity patterns are consistent with an active role of magnetic polarons—formation of a narrow band and its thermal destruction. High-temperature magnetic polaron effects include large negative magnetoresistance and ferromagnetic droplets revealed by x-ray magnetic circular dichroism. Our findings have wide-range implications for the understanding of strongly correlated oxides and establish fundamental benchmarks to guide theoretical models of the MIT.

Quantum mechanical reaction probability of triplet ketene at the multireference second-order perturbation level of theory.

PubMed

Ogihara, Yusuke; Yamamoto, Takeshi; Kato, Shigeki

2010-09-23

Triplet ketene exhibits a steplike structure in the experimentally observed dissociation rates, but its mechanism is still unknown despite many theoretical efforts in the past decades. In this paper we revisit this problem by quantum mechanically calculating the reaction probability with multireference-based electronic structure theory. Specifically, we first construct an analytical potential energy surface of triplet state by fitting it to about 6000 ab initio energies computed at the multireference second-order Mller-Plesset perturbation (MRMP2) level. We then evaluate the cumulative reaction probability by using the transition state wave packet method together with an adiabatically constrained Hamiltonian. The result shows that the imaginary barrier frequency on the triplet surface is 328i cm-1, which is close to the CCSD(T) result (321i cm-1) but is likely too large for reproducing the experimentally observed steps. Indeed, our calculated reaction probability exhibits no signature of steps, reflecting too strong tunneling effect along the reaction coordinate. Nevertheless, it is emphasized that the flatness of the potential profile in the transition-state region (which governs the degree of tunneling) depends strongly on the level of electronic structure calculation, thus leaving some possibility that the use of more accurate theories might lead to the observed steps. We also demonstrate that the triplet potential surface differs significantly between the CASSCF and MRMP2 results, particularly in the transition-state region. This fact seems to require more attention when studying the "nonadiabatic" scenario for the steps, in which the crossing seam between S0 and T1 surfaces is assumed to play a central role.

Electronic structure differences between H(2)-, Fe-, Co-, and Cu-phthalocyanine highly oriented thin films observed using NEXAFS spectroscopy.

PubMed

Willey, T M; Bagge-Hansen, M; Lee, J R I; Call, R; Landt, L; van Buuren, T; Colesniuc, C; Monton, C; Valmianski, I; Schuller, Ivan K

2013-07-21

Phthalocyanines, a class of macrocyclic, square planar molecules, are extensively studied as semiconductor materials for chemical sensors, dye-sensitized solar cells, and other applications. In this study, we use angular dependent near-edge x-ray absorption fine structure (NEXAFS) spectroscopy as a quantitative probe of the orientation and electronic structure of H2-, Fe-, Co-, and Cu-phthalocyanine molecular thin films. NEXAFS measurements at both the carbon and nitrogen K-edges reveal that phthalocyanine films deposited on sapphire have upright molecular orientations, while films up to 50 nm thick deposited on gold substrates contain prostrate molecules. Although great similarity is observed in the carbon and nitrogen K-edge NEXAFS spectra recorded for the films composed of prostrate molecules, the H2-phthalocyanine exhibits the cleanest angular dependence due to its purely out-of-plane π* resonances at the absorption onset. In contrast, organometallic-phthalocyanine nitrogen K-edges have a small in-plane resonance superimposed on this π* region that is due to a transition into molecular orbitals interacting with the 3dx(2)-y(2) empty state. NEXAFS spectra recorded at the metal L-edges for the prostrate films reveal dramatic variations in the angular dependence of specific resonances for the Cu-phthalocyanines compared with the Fe-, and Co-phthalocyanines. The Cu L3,2 edge exhibits a strong in-plane resonance, attributed to its b1g empty state with dx(2)-y(2) character at the Cu center. Conversely, the Fe- and Co- phthalocyanine L3,2 edges have strong out-of-plane resonances; these are attributed to transitions into not only b1g (dz(2)) but also eg states with dxz and dyz character at the metal center.

Fundamental characteristics of the immunoglobulin VH repertoire of chickens in comparison with those of humans, mice, and camelids.

PubMed

Wu, Leeying; Oficjalska, Katarzyna; Lambert, Matthew; Fennell, Brian J; Darmanin-Sheehan, Alfredo; Ní Shúilleabháin, Deirdre; Autin, Bénédicte; Cummins, Emma; Tchistiakova, Lioudmila; Bloom, Laird; Paulsen, Janet; Gill, Davinder; Cunningham, Orla; Finlay, William J J

2012-01-01

Examination of 1269 unique naive chicken V(H) sequences showed that the majority of positions in the framework (FW) regions were maintained as germline, with high mutation rates observed in the CDRs. Many FW mutations could be clearly related to the modulation of CDR structure or the V(H)-V(L) interface. CDRs 1 and 2 of the V(H) exhibited frequent mutation in solvent-exposed positions, but conservation of common structural residues also found in human CDRs at the same positions. In comparison with humans and mice, the chicken CDR3 repertoire was skewed toward longer sequences, was dominated by small amino acids (G/S/A/C/T), and had higher cysteine (chicken, 9.4%; human, 1.6%; and mouse, 0.25%) but lower tyrosine content (chicken, 9.2%; human, 16.8%; and mouse 26.4%). A strong correlation (R(2) = 0.97) was observed between increasing CDR3 length and higher cysteine content. This suggests that noncanonical disulfides are strongly favored in chickens, potentially increasing CDR stability and complexity in the topology of the combining site. The probable formation of disulfide bonds between CDR3 and CDR1, FW2, or CDR2 was also observed, as described in camelids. All features of the naive repertoire were fully replicated in the target-selected, phage-displayed repertoire. The isolation of a chicken Fab with four noncanonical cysteines in the V(H) that exhibits 64 nM (K(D)) binding affinity for its target proved these constituents to be part of the humoral response, not artifacts. This study supports the hypothesis that disulfide bond-constrained CDR3s are a structural diversification strategy in the restricted germline v-gene repertoire of chickens.

Grazers structure the bacterial and algal diversity of aquatic metacommunities.

PubMed

Birtel, Julia; Matthews, Blake

2016-12-01

Consumers can have strong effects on the biotic and abiotic dynamics of spatially-structured ecosystems. In metacommunities, dispersing consumers can alter local assembly dynamics either directly through trophic interactions or indirectly by modifying local environmental conditions. In aquatic systems, very little is known about how key grazers, such as Daphnia, structure the microbial diversity of metacommunities and influence bacterial-mediated ecosystem functions. In an outdoor mesocosm experiment with replicate metacommunities (two 300 L mesocosms), we tested how the presence and absence of Daphnia and the initial density of the microbial community (manipulated via dilution) influenced the diversity and community structure of algae and bacteria, and several ecosystem properties (e.g., pH, dissolved substances) and functions (e.g., enzyme activity, respiration). We found that Daphnia strongly affected the local and regional diversity of both phytoplankton and bacteria, the taxonomic composition of bacterial communities, the biomass of algae, and ecosystem metabolism (i.e., respiration). Diluting the microbial inoculum (0.2-5 μm size fraction) to the metacommunities increased local phytoplankton diversity, decreased bacteria beta-diversity, and changed the relative abundance of bacterial classes. Changes in the rank abundance of different bacterial groups exhibited phylogenetic signal, implying that closely related bacteria species might share similar responses to the presence of Daphnia. © 2016 by the Ecological Society of America.

Functional structure of the bromeliad tank microbiome is strongly shaped by local geochemical conditions.

PubMed

Louca, Stilianos; Jacques, Saulo M S; Pires, Aliny P F; Leal, Juliana S; González, Angélica L; Doebeli, Michael; Farjalla, Vinicius F

2017-08-01

Phytotelmata in tank-forming Bromeliaceae plants are regarded as potential miniature models for aquatic ecology, but detailed investigations of their microbial communities are rare. Hence, the biogeochemistry in bromeliad tanks remains poorly understood. Here we investigate the structure of bacterial and archaeal communities inhabiting the detritus within the tanks of two bromeliad species, Aechmea nudicaulis and Neoregelia cruenta, from a Brazilian sand dune forest. We used metagenomic sequencing for functional community profiling and 16S sequencing for taxonomic profiling. We estimated the correlation between functional groups and various environmental variables, and compared communities between bromeliad species. In all bromeliads, microbial communities spanned a metabolic network adapted to oxygen-limited conditions, including all denitrification steps, ammonification, sulfate respiration, methanogenesis, reductive acetogenesis and anoxygenic phototrophy. Overall, CO2 reducers dominated in abundance over sulfate reducers, and anoxygenic phototrophs largely outnumbered oxygenic photoautotrophs. Functional community structure correlated strongly with environmental variables, between and within a single bromeliad species. Methanogens and reductive acetogens correlated with detrital volume and canopy coverage, and exhibited higher relative abundances in N. cruenta. A comparison of bromeliads to freshwater lake sediments and soil from around the world, revealed stark differences in terms of taxonomic as well as functional microbial community structure. © 2017 Society for Applied Microbiology and John Wiley & Sons Ltd.

Adsorption and structure of water on kaolinite surfaces: possible insight into ice nucleation from grand canonical monte carlo calculations.

PubMed

Croteau, T; Bertram, A K; Patey, G N

2008-10-30

Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on defect-free kaolinite surfaces as a function of relative humidity at 235 K. This information is then used to gain insight into ice nucleation on kaolinite surfaces. Results for both the SPC/E and TIP5P-E water models are compared and demonstrate that the Al-surface [(001) plane] and both protonated and unprotonated edges [(100) plane] strongly adsorb at atmospherically relevant relative humidities. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. For the protonated and unprotonated edges no structure that matches hexagonal ice is observed. For the Al-surface some of the water molecules formed hexagonal rings. However, the a o lattice parameter for these rings is significantly different from the corresponding constant for hexagonal ice ( Ih). A misfit strain of 14.0% is calculated between the hexagonal pattern of water adsorbed on the Al-surface and the basal plane of ice Ih. Hence, the ring structures that form on the Al-surface are not expected to be good building-blocks for ice nucleation due to the large misfit strain.

Synthesis of a Photoluminescent and Triboluminescent Copper(I) Compound: An Experiment for an Advanced Inorganic Chemistry Laboratory

ERIC Educational Resources Information Center

Marchetti, Fabio; Di Nicola, Corrado; Pettinari, Riccardo; Timokhin, Ivan; Pettinari, Claudio

2012-01-01

A simple synthesis is proposed from inexpensive reactants of a copper(I) derivative that exhibits strong photoluminescence and, in the crystalline form, exhibits strong triboluminescence. This laboratory provides an opportunity for introducing students to the phenomenon of triboluminescence. (Contains 1 scheme and 4 figures.)

Birefringence of wood at terahertz frequencies

NASA Astrophysics Data System (ADS)

Todoruk, Tara M.; Schneider, Jon; Hartley, Ian D.; Reid, Matthew

2008-06-01

Fibre content of solid wood plays an important role in the wood products industry in terms of value. Additionally, fibre structure in composite wood products such as Oriented Strand Board (OSB) and paper products plays an important role in terms of strength properties. The effect of moisture content on wood properties is important in the manufacturing process and final product performance, and therefore its effect on the birefringence is of considerable interest. Since solid wood exhibits strong birefringence at terahertz frequencies, there may be potential applications of terahertz spectroscopy to fibre content and structure sensing. There are two potential sources for this strong birefringence: (i) form birefringence resulting from the porous structure of solid wood and (ii) intrinsic birefringence resulting from the dielectric properties of the material itself. In this report, the variability of birefringence within and between species, the dependence of the birefringence on moisture content and the relative contributions from form and intrinsic birefringence are examined. In order to clarify the role of these contributions to the measured birefringence, polarized terahertz reflection spectroscopy is examined and compared to the results obtained in a transmission geometry. Comparison of the birefringence measured in transmission and reflection geometries suggests that form birefringence may dominate.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andreas, Michael P.; Ajay, Gautam; Gellings, Jaclyn A.

X-ray structural determination of segments of the myosin rod has proved difficult because of the strong salt-dependent aggregation properties and repeating pattern of charges on the surface of the coiled-coil that lead to the formation of paracrystals. This problem has been resolved in part through the use of globular assembly domains that improve protein folding and prevent aggregation. The primary consideration now in designing coiled-coil fusion constructs for myosin is deciding where to truncate the coiled-coil and which amino acid residues to include from the folding domain. This is especially important for myosin that contains numerous regions of low predictedmore » coiled-coil propensity. Here we describe the strategy adopted to determine the structure of the region that extends from Arg1677 – Leu1797 that included two areas that do not show a strong sequence signature of a conventional left-handed coiled coil or canonical heptad repeat. This demonstrates again that, with careful choice of fusion constructs, overlapping structures exhibit very similar conformations for the myosin rod fragments in the canonical regions. However, conformational variability is seen around Leu1706 which is a hot spot for cardiomyopathy mutations suggesting that this might be important for function.« less

Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework.

PubMed

Liu, Xiaofei; Hermann, Jan; Tkatchenko, Alexandre

2016-12-28

Stimuli-responsive metal-organic frameworks (MOFs) and other framework materials exhibit a broad variety of useful properties, which mainly stem from an interplay of strong covalent bonds within the organic linkers with presumably weak van der Waals (vdW) interactions which determine the overall packing of the framework constituents. Using Ag 3 Co(CN) 6 as a fundamental test case-a system with a colossal positive and negative thermal expansion [A. L. Goodwin et al., Science 319, 794 (2008)]-we demonstrate that its structure, stability, dielectric, vibrational, and mechanical properties are critically influenced by many-body electronic correlation contributions to non-covalent vdW interactions. The Ag 3 Co(CN) 6 framework is a remarkable molecular crystal, being visibly stabilized, rather than destabilized, by many-body vdW correlations. A detailed comparison with H 3 Co(CN) 6 highlights the crucial role of strongly polarized metallophilic interactions in dictating the exceptional properties of denser MOFs. Beyond MOFs, our findings indicate that many-body electronic correlations can substantially stabilize polarizable materials, providing a novel mechanism for tuning the properties of nanomaterials with intricate structural motifs.

Atomic Scale Analysis of the Enhanced Electro- and Photo-Catalytic Activity in High-Index Faceted Porous NiO Nanowires

NASA Astrophysics Data System (ADS)

Shen, Meng; Han, Ali; Wang, Xijun; Ro, Yun Goo; Kargar, Alireza; Lin, Yue; Guo, Hua; Du, Pingwu; Jiang, Jun; Zhang, Jingyu; Dayeh, Shadi A.; Xiang, Bin

2015-02-01

Catalysts play a significant role in clean renewable hydrogen fuel generation through water splitting reaction as the surface of most semiconductors proper for water splitting has poor performance for hydrogen gas evolution. The catalytic performance strongly depends on the atomic arrangement at the surface, which necessitates the correlation of the surface structure to the catalytic activity in well-controlled catalyst surfaces. Herein, we report a novel catalytic performance of simple-synthesized porous NiO nanowires (NWs) as catalyst/co-catalyst for the hydrogen evolution reaction (HER). The correlation of catalytic activity and atomic/surface structure is investigated by detailed high resolution transmission electron microscopy (HRTEM) exhibiting a strong dependence of NiO NW photo- and electrocatalytic HER performance on the density of exposed high-index-facet (HIF) atoms, which corroborates with theoretical calculations. Significantly, the optimized porous NiO NWs offer long-term electrocatalytic stability of over one day and 45 times higher photocatalytic hydrogen production compared to commercial NiO nanoparticles. Our results open new perspectives in the search for the development of structurally stable and chemically active semiconductor-based catalysts for cost-effective and efficient hydrogen fuel production at large scale.

Factor structure of the Spanish version of the Patient Health Questionnaire-9 in Mexican women.

PubMed

Familiar, Itziar; Ortiz-Panozo, Eduardo; Hall, Brian; Vieitez, Isabel; Romieu, Isabelle; Lopez-Ridaura, Ruy; Lajous, Martin

2015-03-01

Structure of the Spanish version of the nine-item Patient Health Questionnaire (PHQ-9) has been inconclusive. We report the factor structure of the PHQ-9 in 55,555 women from the Mexican Teachers' Cohort (MTC). Factor structure of the PHQ-9 was assessed by exploratory and confirmatory factor analyses in two sub-samples (n = 27,778 and 27,777 respectively). A one-factor model of the PHQ-9 was the solution with the best fit to the data, exhibiting strong factor loadings (0.71 to 0.90) and high internal consistency (Cronbach's alpha = 0.89). A prevalence rate of moderate to high severity of depressive symptoms of 12.6% was identified. Results suggest that a global score is an appropriate measure of depressive symptoms and commend the use of the Spanish PHQ-9 as a measure of depression for research and clinical purposes. Copyright © 2014 John Wiley & Sons, Ltd.

Engineered unique elastic modes at a BaTiO 3/2x1-Ge(001) interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumah, D. P.; Dogan, M.; Ngai, J. H.

Here, the strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO 3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO 3. While the complex crystal structure is predicted using first-principles theory, it is further shown that themore » details of the structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO 3 induced by the symmetry of forces exerted by the germanium substrate.« less

Engineered Unique Elastic Modes at a BaTiO 3 / ( 2 × 1 ) - Ge ( 001 ) Interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumah, D. P.; Dogan, M.; Ngai, J. H.

The strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO3. While the complex crystal structure is predicted using first-principles theory, it is further shown that the details of themore » structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO3 induced by the symmetry of forces exerted by the germanium substrate.« less

Formation of metallic cation-oxygen network for anomalous thermal expansion coefficients in binary phosphate glass

NASA Astrophysics Data System (ADS)

Onodera, Yohei; Kohara, Shinji; Masai, Hirokazu; Koreeda, Akitoshi; Okamura, Shun; Ohkubo, Takahiro

2017-05-01

Understanding glass structure is still challenging due to the result of disorder, although novel materials design on the basis of atomistic structure has been strongly demanded. Here we report on the atomic structures of the zinc phosphate glass determined by reverse Monte Carlo modelling based on diffraction and spectroscopic data. The zinc-rich glass exhibits the network formed by ZnOx (averaged x<4) polyhedra. Although the elastic modulus, refractive index and glass transition temperature of the zinc phosphate glass monotonically increase with the amount of ZnO, we find for the first time that the thermal expansion coefficient is very sensitive to the substitution of the phosphate chain network by a network consisting of Zn-O units in zinc-rich glass. Our results imply that the control of the structure of intermediate groups may enable new functionalities in the design of oxide glass materials.

Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides

DOE PAGES

McGuire, Michael A.

2017-04-27

Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals. Interest in such materials is driven by the study of low dimensional physics and the design of functional heterostructures. Binary compounds with the compositions MX 2 and MX 3 where M is a metal cation and X is a halogen anion often form such structures. Magnetism can be incorporated by choosing a transition metal with a partially filled d-shell for M, enabling ferroic responses for enhancedmore » functionality. Here we give a brief overview of binary transition metal dihalides and trihalides, summarizing their crystallographic properties and long-range-ordered magnetic structures, focusing on those materials with layered crystal structures and partially filled d-shells required for combining low dimensionality and cleavability with magnetism.« less

Engineered unique elastic modes at a BaTiO 3/2x1-Ge(001) interface

DOE PAGES

Kumah, D. P.; Dogan, M.; Ngai, J. H.; ...

2016-03-07

Here, the strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO 3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO 3. While the complex crystal structure is predicted using first-principles theory, it is further shown that themore » details of the structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO 3 induced by the symmetry of forces exerted by the germanium substrate.« less

Formation of metallic cation-oxygen network for anomalous thermal expansion coefficients in binary phosphate glass.

PubMed

Onodera, Yohei; Kohara, Shinji; Masai, Hirokazu; Koreeda, Akitoshi; Okamura, Shun; Ohkubo, Takahiro

2017-05-31

Understanding glass structure is still challenging due to the result of disorder, although novel materials design on the basis of atomistic structure has been strongly demanded. Here we report on the atomic structures of the zinc phosphate glass determined by reverse Monte Carlo modelling based on diffraction and spectroscopic data. The zinc-rich glass exhibits the network formed by ZnO x (averaged x<4) polyhedra. Although the elastic modulus, refractive index and glass transition temperature of the zinc phosphate glass monotonically increase with the amount of ZnO, we find for the first time that the thermal expansion coefficient is very sensitive to the substitution of the phosphate chain network by a network consisting of Zn-O units in zinc-rich glass. Our results imply that the control of the structure of intermediate groups may enable new functionalities in the design of oxide glass materials.

Relationship between Chemical Structure and Antimicrobial Activities of Isothiocyanates from Cruciferous Vegetables against Oral Pathogens.

PubMed

Ko, Mi-Ok; Kim, Mi-Bo; Lim, Sang-Bin

2016-12-28

We evaluated the potentials of 10 isothiocyanates (ITCs) from cruciferous vegetables and radish root hydrolysate for inhibiting the growth of oral pathogens, with an emphasis on assessing any structure-function relationship. Structural differences in ITCs impacted their antimicrobial activities against oral pathogens differently. The indolyl ITC (indol-3-carbinol) was the most potent inhibitor of the growth of oral pathogens, followed by aromatic ITCs (benzyl ITC (BITC) and phenylethyl ITC (PEITC)) and aliphatic ITCs (erucin, iberin, and sulforaphene). Sulforaphene, which is similar in structure, but has one double bond, showed higher antimicrobial activity than sulforaphane. Erucin, which has a thiol group, showed higher antimicrobial activity than sulforaphane, which has a sulfinyl group. BITC and iberin with a short chain exhibited higher antimicrobial potential than PEITC and sulforaphane with a longer chain, respectively. ITCs have strong antimicrobial activities and may be useful in the prevention and management of dental caries.

Fabrication of porous hierarchical polymer/ceramic composites by electron irradiation of organic/inorganic polymers: route to a highly durable, large-area superhydrophobic coating.

PubMed

Lee, Eun Je; Kim, Jae Joon; Cho, Sung Oh

2010-03-02

Polymer/ceramic composite films with micro- and nanocombined hierarchical structures are fabricated by electron irradiation of poly(methyl methacrylate) (PMMA) microspheres/silicone grease. Electron irradiation induces volume contraction of PMMA microspheres and simultaneously transforms silicone grease into a ceramic material of silicon oxycarbide with many nanobumps. As a result, highly porous structures that consist of micrometer-sized pores and microparticles decorated with nanobumps are created. The fabricated films with the porous hierarchical structure exhibit good superhydrophobicity with excellent self-cleaning and antiadhesion properties after surface treatment with fluorosilane. In addition, the porous hierarchical structures are covered with silicon oxycarbide, and thus the superhydrophobic coatings have high hardness and strong adhesion to the substrate. The presented technique provides a straightforward route to producing large-area, mechanically robust superhydrophobic films on various substrate materials.

The Universal Role of Tubulence in the Propagation of Strong Shocks and Detonation Waves

NASA Astrophysics Data System (ADS)

Lee, John H.

2001-06-01

The passage of a strong shock wave usually results in irreversible physical and chemical changes in the medium. If the chemical reactions are sufficiently exothermic, the shock wave can be self-propagating, i.e., sustained by the chemical energy release via the expansion work of the reaction products. Although shocks and detonations can be globally stable and propagate at constant velocities (in the direction of motion), their structure may be highly unstable and exhibit large hydrodynamic fluctuations, i.e., turbulence. Recent investigations on plastic deformation of polycrystalline material behind shock waves have revealed particle velocity dispersion at the mesoscopic level, a result of vortical rotational motion similar to that of turbulent fluid flows at high Reynolds number.1 Strong ionizing shocks in noble gases2, as well as dissociating shock waves in carbon dioxide,3 also demonstrate a turbulent density fluctuation in the non-equilibrium shock transition zone. Perhaps the most thoroughly investigated unstable structure is that of detonation waves in gaseous explosives.4 Detonation waves in liquid explosives such as nitromethane also take on similar unstable structure as gaseous detonations.5 There are also indications that detonations in solid explosives have a similar unsteady structure under certain conditions. Thus, it appears that it is more of a rule than an exception that the structure of strong shocks and detonations are unstable and exhibit turbulent-like fluctuations as improved diagnostics now permit us to look more closely at the meso- and micro-levels. Increasing attention is now devoted to the understanding of the shock waves at the micro-scale level in recent years. This is motivated by the need to formulate physical and chemical models that contain the correct physics capable of describing quantitatively the shock transition process. It should be noted that, in spite of its unstable 3-D structure, the steady 1-D conservation laws (in the direction of propagation) apply across the shock transition zone if the downstream equilibrium plane is taken far enough away to ensure the decay of the turbulent fluctuations. Thus, the Hugoniot properties of one-dimensional propagation of shock and detonation waves remain valid. However, the conservation laws do not describe the important propagation mechanisms (i.e., the physical and chemical processes that effect the transition from initial to the final state) in the wave structure. Since gaseous detonations enjoy the advantage of being able to be observed experimentally in great detail, its complex turbulent structure is now quite well established. Furthermore, the equation of state for perfect gases is well known and the chemistry of most gas phase reactions is also sufficiently understood quantitatively to permit detailed numerical simulation of the complex detonation structure. Thus, a good database of information exists for gaseous detonation, and in this paper we shall explore the turbulent structure of gaseous detonation with the aim of answering the question as to "why nature prefers to evoke such a complicated manner to effect its propagation." We will then attempt to generalize the discussion to the "terra incognita" of condensed phase materials where the structure is much less understood. 1. Meshcheryakov, Yu.I., and Atroshenko, S.A., Izv. Vyssh. Uchebn. Zaved. Fiz., 4, 105-123 (1992). 2. Glass, I.I, and Liu, W.S., J. Fluid Mech., 84(1), 55-77 (1978). 3. Griffiths, R.W., Sanderman, R.J., and Hornung, H.G., J. Phys. D., 8, 1681-1691 (1975). 4. Lee, J.H.S., Ann. Rev. Fluid Mech., 16, 311-336 (1984). 5. Mallory, H.D., J. Appl. Physics, 38, 5302-5306 (1967).

Floquet spectrum and driven conductance in Dirac materials: Effects of Landau-Zener-Stuckelberg-Majorana interferometry

NASA Astrophysics Data System (ADS)

Rodionov, Yaroslav; Kugel, Kliment; Nori, Franco

Using the Landau-Zener-Stückelberg-Majorana-type (LZSM) semiclassical approach, we study both graphene and a thin film of a Weyl semimetal subjected to a strong ac electromagnetic field. The spectrum of quasienergies in the Weyl semimetal turns out to be similar to that of a graphene sheet. It has been predicted qualitatively that the transport properties of strongly irradiated graphene oscillate as a function of the radiation intensity. Here we obtain rigorous quantitative results for a driven linear conductance of graphene and a thin film of a Weyl semimetal. The exact quantitative structure of oscillations exhibits two contributions. The first one is a manifestation of the Ramsauer-Townsend effect, while the second contribution is a consequence of the LZSM interference defining the spectrum of quasienergies.

Evidence of an Improper Displacive Phase Transition in Cd2 Re2 O7 via Time-Resolved Coherent Phonon Spectroscopy

NASA Astrophysics Data System (ADS)

Harter, J. W.; Kennes, D. M.; Chu, H.; de la Torre, A.; Zhao, Z. Y.; Yan, J.-Q.; Mandrus, D. G.; Millis, A. J.; Hsieh, D.

2018-01-01

We have used a combination of ultrafast coherent phonon spectroscopy, ultrafast thermometry, and time-dependent Landau theory to study the inversion symmetry breaking phase transition at Tc=200 K in the strongly spin-orbit coupled correlated metal Cd2 Re2 O7 . We establish that the structural distortion at Tc is a secondary effect through the absence of any softening of its associated phonon mode, which supports a purely electronically driven mechanism. However, the phonon lifetime exhibits an anomalously strong temperature dependence that decreases linearly to zero near Tc. We show that this behavior naturally explains the spurious appearance of phonon softening in previous Raman spectroscopy experiments and should be a prevalent feature of correlated electron systems with linearly coupled order parameters.

Two Polymorphic Forms of a Six-Coordinate Mononuclear Cobalt(II) Complex with Easy-Plane Anisotropy: Structural Features, Theoretical Calculations, and Field-Induced Slow Relaxation of the Magnetization.

PubMed

Roy, Subhadip; Oyarzabal, Itziar; Vallejo, Julia; Cano, Joan; Colacio, Enrique; Bauza, Antonio; Frontera, Antonio; Kirillov, Alexander M; Drew, Michael G B; Das, Subrata

2016-09-06

A mononuclear cobalt(II) complex [Co(3,5-dnb)2(py)2(H2O)2] {3,5-Hdnb = 3,5-dinitrobenzoic acid; py = pyridine} was isolated in two polymorphs, in space groups C2/c (1) and P21/c (2). Single-crystal X-ray diffraction analyses reveal that 1 and 2 are not isostructural in spite of having equal formulas and ligand connectivity. In both structures, the Co(II) centers adopt octahedral {CoN2O4} geometries filled by pairs of mutually trans terminal 3,5-dnb, py, and water ligands. However, the structures of 1 and 2 disclose distinct packing patterns driven by strong intermolecular O-H···O hydrogen bonds, leading to their 0D→2D (1) or 0D→1D (2) extension. The resulting two-dimensional layers and one-dimensional chains were topologically classified as the sql and 2C1 underlying nets, respectively. By means of DFT theoretical calculations, the energy variations between the polymorphs were estimated, and the binding energies associated with the noncovalent interactions observed in the crystal structures were also evaluated. The study of the direct-current magnetic properties, as well as ab initio calculations, reveal that both 1 and 2 present a strong easy-plane magnetic anisotropy (D > 0), which is larger for the latter polymorph (D is found to exhibit values between +58 and 117 cm(-1) depending on the method). Alternating current dynamic susceptibility measurements show that these polymorphs exhibit field-induced slow relaxation of the magnetization with Ueff values of 19.5 and 21.1 cm(-1) for 1 and 2, respectively. The analysis of the whole magnetic data allows the conclusion that the magnetization relaxation in these polymorphs mainly takes place through a virtual excited state (Raman process). It is worth noting that despite the notable difference between the supramolecular networks of 1 and 2, they exhibit almost identical magnetization dynamics. This fact suggests that the relaxation process is intramolecular in nature and that the virtual state involved in the two-phonon Raman process lies at a similar energy in polymorphs 1 and 2 (∼20 cm(-1)). Interestingly, this value is recurrent in Co(II) single-ion magnets, even for those displaying different coordination number and geometry.

Activity in the ferret: oestradiol effects and circadian rhythms

NASA Technical Reports Server (NTRS)

Stockman, E. R.; Albers, H. E.; Baum, M. J.; Wurtman, R. J. (Principal Investigator)

1985-01-01

The present study was conducted to determine whether oestradiol increases activity in the European ferret (Mustela furo), whether this effect is sexually dimorphic, and whether a 24-h rhythm is present in the ferret's daily activity. The activity of male and female adult, postpubertally gonadectomized ferrets was monitored while they were maintained singly on a 13:11 light-dark cycle, before and after implantation with oestradiol-17 beta. Gonadectomized male and female ferrets exhibited equal levels of activity, and neither sex exhibited a significant change in activity following oestradiol implantation. None of the ferrets exhibited a strong circadian rhythm, although weak 24-h rhythms and shorter harmonic rhythms were present. Golden hamsters (Mesocricetus auratus), monitored in an identical manner, exhibited strong circadian rhythms. It was concluded that oestradiol administration may not cause an increase in activity in the ferret, and that this species lacks a strong circadian activity rhythm.

The Key Ingredients of the Electronic Structure of FeSe

NASA Astrophysics Data System (ADS)

Coldea, Amalia I.; Watson, Matthew D.

2018-03-01

FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here, we provide an overview of the current understanding of the electronic structure of FeSe, focusing in particular on its low-energy electronic structure as determined from angle-resolved photoemission spectroscopy, quantum oscillations, and magnetotransport measurements of single-crystal samples. We discuss the unique place of FeSe among iron-based superconductors, as it is a multiband system exhibiting strong orbitally dependent electronic correlations and unusually small Fermi surfaces and is prone to different electronic instabilities. We pay particular attention to the evolution of the electronic structure that accompanies the tetragonal-orthorhombic structural distortion of the lattice around 90 K, which stabilizes a unique nematic electronic state. Finally, we discuss how the multiband multiorbital nematic electronic structure impacts our understanding of the superconductivity, and show that the tunability of the nematic state with chemical and physical pressure helps to disentangle the role of different competing interactions relevant for enhancing superconductivity.

The Feeding Biomechanics and Dietary Ecology of Paranthropus boisei

PubMed Central

Smith, Amanda L.; Benazzi, Stefano; Ledogar, Justin A.; Tamvada, Kelli; Pryor Smith, Leslie C.; Weber, Gerhard W.; Spencer, Mark A.; Lucas, Peter W.; Michael, Shaji; Shekeban, Ali; Al-Fadhalah, Khaled; Almusallam, Abdulwahab S.; Dechow, Paul C.; Grosse, Ian R.; Ross, Callum F.; Madden, Richard H.; Richmond, Brian G.; Wright, Barth W.; Wang, Qian; Byron, Craig; Slice, Dennis E.; Wood, Sarah; Dzialo, Christine; Berthaume, Michael A.; Casteren, Adam Van; Strait, David S.

2015-01-01

The African Plio-Pleistocene hominins known as australopiths evolved derived craniodental features frequently interpreted as adaptations for feeding on either hard, or compliant/tough foods. Among australopiths, Paranthropus boisei is the most robust form, exhibiting traits traditionally hypothesized to produce high bite forces efficiently and strengthen the face against feeding stresses. However, recent mechanical analyses imply that P. boisei may not have been an efficient producer of bite force and that robust morphology in primates is not necessarily strong. Here we use an engineering method, finite element analysis, to show that the facial skeleton of P. boisei is structurally strong, exhibits a strain pattern different from that in chimpanzees (Pan troglodytes) and Australopithecus africanus, and efficiently produces high bite force. It has been suggested that P. boisei consumed a diet of compliant/tough foods like grass blades and sedge pith. However, the blunt occlusal topography of this and other species suggests that australopiths are adapted to consume hard foods, perhaps including grass and sedge seeds. A consideration of evolutionary trends in morphology relating to feeding mechanics suggests that food processing behaviors in gracile australopiths evidently were disrupted by environmental change, perhaps contributing to the eventual evolution of Homo and Paranthropus. PMID:25529240

Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe 3 GeTe 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhuang, Houlong L.; Kent, P. R. C.; Hennig, Richard G.

Comore » mputationally characterizing magnetic properies of novel two-dimensional (2D) materials serves as an important first step of exploring possible applications. Using density-functional theory, we show that single-layer Fe 3 GeTe 2 is a potential 2D material with sufficiently low formation energy to be synthesized by mechanical exfoliation from the bulk phase with a van der Waals layered structure. In addition, we calculated the phonon dispersion demonstrating that single-layer Fe 3 GeTe 2 is dynamically stable. Furthermore, we find that similar to the bulk phase, 2D Fe 3 GeTe 2 exhibits amagnetic moment that originates from a Stoner instability. In contrast to other 2D materials, we find that single-layer Fe 3 GeTe 2 exhibits a significant uniaxial magnetocrystalline anisotropy energy of 920μ eV per Fe atom originating from spin-orbit coupling. In conclusion, we show that applying biaxial tensile strains enhances the anisotropy energy, which reveals strong magnetostriction in single-layer Fe 3 GeTe 2 with a sizable magneostrictive coefficient. Our results indicate that single-layer Fe 3 GeTe 2 is potentially useful for magnetic storage applications.« less

Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe 3 GeTe 2

DOE PAGES

Zhuang, Houlong L.; Kent, P. R. C.; Hennig, Richard G.

2016-04-06

Comore » mputationally characterizing magnetic properies of novel two-dimensional (2D) materials serves as an important first step of exploring possible applications. Using density-functional theory, we show that single-layer Fe 3 GeTe 2 is a potential 2D material with sufficiently low formation energy to be synthesized by mechanical exfoliation from the bulk phase with a van der Waals layered structure. In addition, we calculated the phonon dispersion demonstrating that single-layer Fe 3 GeTe 2 is dynamically stable. Furthermore, we find that similar to the bulk phase, 2D Fe 3 GeTe 2 exhibits amagnetic moment that originates from a Stoner instability. In contrast to other 2D materials, we find that single-layer Fe 3 GeTe 2 exhibits a significant uniaxial magnetocrystalline anisotropy energy of 920μ eV per Fe atom originating from spin-orbit coupling. In conclusion, we show that applying biaxial tensile strains enhances the anisotropy energy, which reveals strong magnetostriction in single-layer Fe 3 GeTe 2 with a sizable magneostrictive coefficient. Our results indicate that single-layer Fe 3 GeTe 2 is potentially useful for magnetic storage applications.« less

A green single-step procedure to synthesize Ag-containing nanocomposite coatings with low cytotoxicity and efficient antibacterial properties

PubMed Central

Ma, Kena; Gong, Lingling; Cai, Xinjie; Huang, Pin; Cai, Jing; Huang, Dan; Jiang, Tao

2017-01-01

Implant-associated infections still pose a serious threat leading to several complications. This study reported an environmentally benign Ag-containing nanocomposite coating with efficient antibacterial property fabricated on the metal implant via electrophoretic deposition (EPD). In such coatings, Ag2O/AgCl mixed with chitosan/gelatin (CS/G) polymers work together to exert the antibacterial property which could act as an alternative to traditional Ag nanoparticles. Scanning electron microscopy images showed the shuttle fiber-like morphology distributed lamellarly and some nanoparticles carved uniformly into the cross section. Transmission electron microscopy results revealed a core–shell-like structure of the released nanoparticles in experimental groups. The Ag-containing coatings exhibited strong antibacterial properties against Staphylococcus aureus strains and Escherichia coli strains. Meanwhile, the CCK-8 tests showed that after assembling with chitosan and gelatin polymers, the cytotoxicity of Ag was largely decreased. In addition, such coatings also exhibited strong bond strength with metal substrates and good degradable properties. Therefore, such Ag-containing CS/G coatings fabricated via EPD may be a promising candidate to be administrated in controlling the implant-associated infections. PMID:28553106

The concentration of disadvantage and the rise of an urban penalty: urban slum prevalence and the social production of health inequalities in the developing countries.

PubMed

Rice, James; Rice, Julie Steinkopf

2009-01-01

Urban slums are proliferating in the developing countries. A corollary of this structural transformation is the increasing recognition of an urban penalty wherein slum populations exhibit notable inequalities in health relative to non-slum urban residents and even rural populations. The built urban environment, in turn, is a crucial context within which the social production of disproportionate morbidity and mortality is enacted. The authors develop this assertion and use bivariate and partial correlation analysis to highlight the association of urban slum prevalence, or proportion of the total population living in urban slum conditions, with indicators of mortality and gender parity, measured at the national level. Data for 99 developing countries show that greater urban slum prevalence is strongly correlated with higher levels of infant, child, and maternal mortality. Further, urban slum prevalence exhibits strong, deleterious correlations with gender parity (measured by the gender development index) and fertility rate, factors that have a crucial direct impact in shaping variant mortality levels. Future research is warranted on the social inequalities in health and illness derived from the expansion of urban slum conditions in the developing countries.

Sol-gel route to highly transparent (Ho0.05Y0.95)2Ti2O7 thin films for active optical components operating at 2 μm

NASA Astrophysics Data System (ADS)

Vytykáčová, Soňa; Mrázek, Jan; Puchý, Viktor; Džunda, Róbert; Skála, Roman; Peterka, Pavel; Kašík, Ivan

2018-04-01

We present a generic sol-gel route to the preparation of optically active nanocrystalline holmium-yttrium titanate (Ho0.05Y0.95)2Ti2O7 thin films, which exhibit a strong luminescence at 2 μm. The films were prepared by the sol-gel process and thermally treated in a rapid thermal annealing furnace. The nanocrystal size and optical properties were tailored by the processing temperature. The final film thickness was around 500 nm. X-ray diffraction analysis and Raman spectroscopy confirmed the high purity of the crystal phase of (Ho0.05Y0.95)2Ti2O7. The activation energy of crystal growth was 35.7 kJ mol-1. The films had excellent structural and surface homogeneity causing their high transparency close to the theoretical limit of 93.39%. Refractive index of the film heat-treated at 1000 °C was around 1.98. The films exhibited strong emission at 2 μm with a luminescence lifetime around 4.6 ms. Their properties together with processing feasibility make them promising materials for photonic applications.

Structural, thermal, optical and nonlinear optical properties of ethylenediaminium picrate single crystals

NASA Astrophysics Data System (ADS)

Indumathi, C.; T. C., Sabari Girisun; Anitha, K.; Alfred Cecil Raj, S.

2017-07-01

A new organic optical limiting material, ethylenediaminium picrate (EDAPA) was synthesized through acid base reaction and grown as single crystals by solvent evaporation method. Single crystal XRD analysis showed that EDAPA crystallizes in orthorhombic system with Cmca as space group. The formation of charge transfer complex during the reaction of ethylenediamine and picric acid was strongly evident through the recorded Fourier Transform Infra Red (FTIR), Raman and Nuclear Magnetic Resonance (NMR) spectrum. Thermal (TG-DTA and DSC) curves indicated that the material possesses high thermal stability with decomposition temperature at 243 °C. Optical (UV-Visible-NIR) analysis showed that the grown crystal was found to be transparent in the entire visible and NIR region. Z-scan studies with intense short pulse (532 nm, 5 ns, 100 μJ) excitations, revealed that EDAPA exhibited two photon absorption behaviour and the nonlinear absorption coefficient was found to be two orders of magnitude higher than some of the known optical limiter like Cu nano glasses. EDAPA exhibited a strong optical limiting action with low limiting threshold which make them a potential candidate for eye and photosensitive component protection against intense short pulse lasers.

Growth mindset tempers the effects of poverty on academic achievement.

PubMed

Claro, Susana; Paunesku, David; Dweck, Carol S

2016-08-02

Two largely separate bodies of empirical research have shown that academic achievement is influenced by structural factors, such as socioeconomic background, and psychological factors, such as students' beliefs about their abilities. In this research, we use a nationwide sample of high school students from Chile to investigate how these factors interact on a systemic level. Confirming prior research, we find that family income is a strong predictor of achievement. Extending prior research, we find that a growth mindset (the belief that intelligence is not fixed and can be developed) is a comparably strong predictor of achievement and that it exhibits a positive relationship with achievement across all of the socioeconomic strata in the country. Furthermore, we find that students from lower-income families were less likely to hold a growth mindset than their wealthier peers, but those who did hold a growth mindset were appreciably buffered against the deleterious effects of poverty on achievement: students in the lowest 10th percentile of family income who exhibited a growth mindset showed academic performance as high as that of fixed mindset students from the 80th income percentile. These results suggest that students' mindsets may temper or exacerbate the effects of economic disadvantage on a systemic level.

Structure of Polyelectrolyte Brushes in the Presence of Multivalent Counterions

DOE PAGES

Yu, Jing; Mao, Jun; Yuan, Guangcui; ...

2016-07-20

Polyelectrolyte brushes are of great importance to a wide range of fields, ranging from colloidal stabilization to responsive and tunable materials to lubrication. Here, we synthesized high-density polystyrenesulfonate (PSS) brushes using surface initiated atom transfer radical polymerization and performed neutron reflectivity (NR) and surface force measurements using a surface forces apparatus (SFA) to investigate the effect of monovalent Na +, divalent Ca 2+, Mg 2+, and Ba 2+, and trivalent Y 3+ counterions on the structure of the PSS brushes. NR and SFA results demonstrate that in monovalent salt solution the behavior of the PSS brushes agrees with scaling theorymore » well, exhibiting two distinct regimes: the osmotic and salted brush regimes. Introducing trivalent Y 3+ cations causes an abrupt shrinkage of the PSS brush due to the uptake of Y 3+ counterions. The uptake of Y 3+ counterions and shrinkage of the brush are reversible upon increasing the concentration of monovalent salt. Divalent cations, Mg 2+, Ca 2+, and Ba 2+, while all significantly affecting the structure of PSS brushes, show strong ion specific effects that are related to the specific interactions between the divalent cations and the sulfonate groups. Our results demonstrate that the presence of multivalent counterions, even at relatively low concentrations, can strongly affect the structure of polyelectrolyte brushes. Finally, the results also highlight the importance of ion specificity to the structure of polyelectrolyte brushes in solution.« less

Anodic etching of GaN based film with a strong phase-separated InGaN/GaN layer: Mechanism and properties

NASA Astrophysics Data System (ADS)

Gao, Qingxue; Liu, Rong; Xiao, Hongdi; Cao, Dezhong; Liu, Jianqiang; Ma, Jin

2016-11-01

A strong phase-separated InGaN/GaN layer, which consists of multiple quantum wells (MQW) and superlattices (SL) layers and can produce a blue wavelength spectrum, has been grown on n-GaN thin film, and then fabricated into nanoporous structures by electrochemical etching method in oxalic acid. Scanning electron microscopy (SEM) technique reveals that the etching voltage of 8 V leads to a vertically aligned nanoporous structure, whereas the films etched at 15 V show branching pores within the n-GaN layer. Due to the low doping concentration of barriers (GaN layers) in the InGaN/GaN layer, we observed a record-low rate of etching (<100 nm/min) and nanopores which are mainly originated from the V-pits in the phase-separated layer. In addition, there exists a horizontal nanoporous structure at the interface between the phase-separated layer and the n-GaN layer, presumably resulting from the high transition of electrons between the barrier and the well (InGaN layer) at the interface. As compared to the as-grown MQW structure, the etched MQW structure exhibits a photoluminescence (PL) enhancement with a partial relaxation of compressive stress due to the increased light-extracting surface area and light-guiding effect. Such a compressive stress relaxation can be further confirmed by Raman spectra.

Interfacial Coupling and Electronic Structure of Two-Dimensional Silicon Grown on the Ag(111) Surface at High Temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Jiagui; Wagner, Sean R.; Zhang, Pengpeng

Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that strongly deviate from the freestanding case. Here, combining scanning tunneling microscopy/spectroscopy and differential conductance mapping, we show that the electrical properties of the (√3 x √3) phase of few-layer Si grown on Ag(111) strongly depend on film thickness, where the electron phase coherence length decreases and the free-electron-like surface state gradually diminishes when approaching the interface. These features are presumably attributable to the inelasticmore » inter-band electron-electron scattering originating from the overlap between the surface state, interface state and the bulk state of the substrate. We further demonstrate that the intrinsic electronic structure of the as grown (√3 x √3) phase is identical to that of the (√3 x √3) R30° reconstructed Ag on Si(111), both of which exhibit the parabolic energy-momentum dispersion relation with comparable electron effective masses. Lastly, these findings highlight the essential role of interfacial coupling on the properties of two-dimensional Si structures grown on supporting substrates, which should be thoroughly scrutinized in pursuit of silicene.« less

Novel ethylenediamine-gallium phosphate containing 6-fold coordinated gallium atoms with unusual four equatorial Ga–N bonds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Torre-Fernández, Laura; Espina, Aránzazu; Khainakov, Sergei A.

2014-07-01

A novel ethylenediamine-gallium phosphate, formulated as Ga(H{sub 2}NCH{sub 2}CH{sub 2}NH{sub 2}){sub 2}PO{sub 4}·2H{sub 2}O, was synthesized under hydrothermal conditions. The crystal structure, including hydrogen positions, was determined using single-crystal X-ray diffraction data (monoclinic, a=9.4886(3) Å, b=6.0374(2) Å, c=10.2874(3) Å, and β=104.226(3)°, space group Pc) and the bulk was characterized by chemical (Ga–P–C–H–N) and thermal analysis (TG–MS and DSC), including activation energy data of its thermo-oxidative degradation, powder X-ray diffraction (PXRD), solid-state nuclear magnetic resonance (SS-NMR) measurements, and transmission electron microscopy (TEM, SAED/NBD, and STEM BF-EDX). The crystal structure is built up of infinite zig-zag chains running along the c-axis, formedmore » by vertex-shared (PO{sub 4}) and (GaO{sub 2}N{sub 4}) polyhedra. The new compound is characterized by unusual four equatorial Ga–N bonds coming from two nonequivalent ethylenediamine molecules and exhibits strong blue emission at 430 nm (λ{sub ex}=350 nm) in the solid state at room temperature. - Graphical abstract: Single crystals of a new ethylenediamine-gallium phosphate, Ga(H{sub 2}NCH{sub 2}CH{sub 2}NH{sub 2}){sub 2}PO{sub 4}·2H{sub 2}O, were obtained and the structural features presented. This structure is one of the scarce examples of GaPO with Ga–N bonds reported. - Highlights: • A novel ethylenediamine-gallium phosphate was hydrothermally synthesized. • The new compound is characterized by unusual four equatorial Ga–N bonds. • Void-volume analysis shows cages and channels with sizes ideally suited to accommodate small molecules. • The new compound exhibits strong blue emission.« less

Unusual transformation from strong negative to positive thermal expansion in PbTiO3-BiFeO3 perovskite.

PubMed

Chen, Jun; Fan, Longlong; Ren, Yang; Pan, Zhao; Deng, Jinxia; Yu, Ranbo; Xing, Xianran

2013-03-15

Tetragonal PbTiO(3)-BiFeO(3) exhibits a strong negative thermal expansion in the PbTiO(3)-based ferroelectrics that consist of one branch in the family of negative thermal expansion materials. Its strong negative thermal expansion is much weakened, and then unusually transforms into positive thermal expansion as the particle size is slightly reduced. This transformation is a new phenomenon in the negative termal expansion materials. The detailed structure, temperature dependence of unit cell volume, and lattice dynamics of PbTiO(3)-BiFeO(3) samples were studied by means of high-energy synchrotron powder diffraction and Raman spectroscopy. Such unusual transformation from strong negative to positive thermal expansion is highly associated with ferroelectricity weakening. An interesting zero thermal expansion is achieved in a wide temperature range (30-500 °C) by adjusting particle size due to the negative-to-positive transformation character. The present study provides a useful method to control the negative thermal expansion not only for ferroelectrics but also for those functional materials such as magnetics and superconductors.

Vertically Emitting Indium Phosphide Nanowire Lasers.

PubMed

Xu, Wei-Zong; Ren, Fang-Fang; Jevtics, Dimitars; Hurtado, Antonio; Li, Li; Gao, Qian; Ye, Jiandong; Wang, Fan; Guilhabert, Benoit; Fu, Lan; Lu, Hai; Zhang, Rong; Tan, Hark Hoe; Dawson, Martin D; Jagadish, Chennupati

2018-06-13

Semiconductor nanowire (NW) lasers have attracted considerable research effort given their excellent promise for nanoscale photonic sources. However, NW lasers currently exhibit poor directionality and high threshold gain, issues critically limiting their prospects for on-chip light sources with extremely reduced footprint and efficient power consumption. Here, we propose a new design and experimentally demonstrate a vertically emitting indium phosphide (InP) NW laser structure showing high emission directionality and reduced energy requirements for operation. The structure of the laser combines an InP NW integrated in a cat's eye (CE) antenna. Thanks to the antenna guidance with broken asymmetry, strong focusing ability, and high Q-factor, the designed InP CE-NW lasers exhibit a higher degree of polarization, narrower emission angle, enhanced internal quantum efficiency, and reduced lasing threshold. Hence, this NW laser-antenna system provides a very promising approach toward the achievement of high-performance nanoscale lasers, with excellent prospects for use as highly localized light sources in present and future integrated nanophotonics systems for applications in advanced sensing, high-resolution imaging, and quantum communications.

Molecular cloning of a cDNA encoding the precursor of adenoregulin from frog skin. Relationships with the vertebrate defensive peptides, dermaseptins.

PubMed

Amiche, M; Ducancel, F; Lajeunesse, E; Boulain, J C; Ménez, A; Nicolas, P

1993-03-31

Adenoregulin has recently been isolated from Phyllomedusa skin as a 33 amino acid residues peptide which enhanced binding of agonists to the A1 adenosine receptor. In order to study the structure of the precursor of adenoregulin we constructed a cDNA library from mRNAs extracted from the skin of Phyllomedusa bicolor. We detected the complete nucleotide sequence of a cDNA encoding the adenoregulin biosynthetic precursor. The deduced sequence of the precursor is 81 amino acids long, exhibits a putative signal sequence at the NH2 terminus and contains a single copy of the biologically active peptide at the COOH terminus. Structural and conformational homologies that are observed between adenoregulin and the dermaseptins, antimicrobial peptides exhibiting strong membranolytic activities against various pathogenic agents, suggest that adenoregulin is an additional member of the growing family of cytotropic antimicrobial peptides that allow vertebrate animals to defend themselves against microorganisms. As such, the adenosine receptor regulating activity of adenoregulin could be due to its ability to interact with and disrupt membranes lipid bilayers.

Extended Stokes shift in fluorescent proteins: chromophore-protein interactions in a near-infrared TagRFP675 variant.

PubMed

Piatkevich, Kiryl D; Malashkevich, Vladimir N; Morozova, Kateryna S; Nemkovich, Nicolai A; Almo, Steven C; Verkhusha, Vladislav V

2013-01-01

Most GFP-like fluorescent proteins exhibit small Stokes shifts (10-45 nm) due to rigidity of the chromophore environment that excludes non-fluorescent relaxation to a ground state. An unusual near-infrared derivative of the red fluorescent protein mKate, named TagRFP675, exhibits the Stokes shift, which is 30 nm extended comparing to that of the parental protein. In physiological conditions, TagRFP675 absorbs at 598 nm and emits at 675 nm that makes it the most red-shifted protein of the GFP-like protein family. In addition, its emission maximum strongly depends on the excitation wavelength. Structures of TagRFP675 revealed the common DsRed-like chromophore, which, however, interacts with the protein matrix via an extensive network of hydrogen bonds capable of large flexibility. Based on the spectroscopic, biochemical, and structural analysis we suggest that the rearrangement of the hydrogen bond interactions between the chromophore and the protein matrix is responsible for the TagRFP675 spectral properties.

Photonic effects in natural nanostructures

NASA Astrophysics Data System (ADS)

Rey GonzáLez, Rafael Ramón; Barrera Patiã+/-O, Claudia Patricia

Nature exhibits a great variety of structures and nanostructures. In particular the interaction light-matter has a strong dependence with the shape of the nanostructures. In some cases, in the so called structural color, ordered arrays of nanostructures play a very critical role. One of the most interesting color effects is the iridescence, the angular dependence of the observed color in some species of butterflies, insects, plants, beetles, fishes, birds and even in minerals. In the last years, iridescence has been related with photonic properties. In the present work, we present a theoretical study of the photonic properties for different patterns that exist in natural nanostructures present in wings of butterflies that exhibit iridescence. The nanostructures observed in these cases present spatial variations of the dielectric constant that are possible to model them as 1D and 2D photonic crystal. Partial photonic gaps are found as function of lattice constant, dielectric contrast and geometrical configuration. Also, disordered effects are considered. Authors would like to thank the División de Investigación Sede Bogotá for their financial support at Universidad Nacional de Colombia.

Towards novel organic high-Tc superconductors: Data mining using density of states similarity search

NASA Astrophysics Data System (ADS)

Geilhufe, R. Matthias; Borysov, Stanislav S.; Kalpakchi, Dmytro; Balatsky, Alexander V.

2018-02-01

Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined with data-mining techniques highly accelerated this process in different areas of research during the past years. The strength of a data-driven approach for materials prediction lies in narrowing down the search space of thousands of materials to a subset of prospective candidates. Recently, the open-access organic materials database OMDB was released providing electronic structure data for thousands of previously synthesized three-dimensional organic crystals. Based on the OMDB, we report about the implementation of a novel density of states similarity search tool which is capable of retrieving materials with similar density of states to a reference material. The tool is based on the approximate nearest neighbor algorithm as implemented in the ANNOY library and can be applied via the OMDB web interface. The approach presented here is wide ranging and can be applied to various problems where the density of states is responsible for certain key properties of a material. As the first application, we report about materials exhibiting electronic structure similarities to the aromatic hydrocarbon p-terphenyl which was recently discussed as a potential organic high-temperature superconductor exhibiting a transition temperature in the order of 120 K under strong potassium doping. Although the mechanism driving the remarkable transition temperature remains under debate, we argue that the density of states, reflecting the electronic structure of a material, might serve as a crucial ingredient for the observed high Tc. To provide candidates which might exhibit comparable properties, we present 15 purely organic materials with similar features to p-terphenyl within the electronic structure, which also tend to have structural similarities with p-terphenyl such as space group symmetries, chemical composition, and molecular structure. The experimental verification of these candidates might lead to a better understanding of the underlying mechanism in case similar superconducting properties are revealed.

Nano-biosilica from marine diatoms: A brand new material for photonic applications

NASA Astrophysics Data System (ADS)

De Stefano, L.; Maddalena, P.; Moretti, L.; Rea, I.; Rendina, I.; De Tommasi, E.; Mocella, V.; De Stefano, M.

2009-07-01

Several biological organisms, from some sea shells to butterflies, exhibit sophisticated optical systems, which have been developed during the evolution of each species. The diatoms are microscopic algae enclosed between two valves of hydrated amorphous silica. These intricate structures, called frustules, show quite symmetric patterns of micrometric and nanometric pores. Their strong similarity with man-made objects suggests to exploit the optical properties of the frustules in light guiding and optical transducing. We have found very interesting results, both from the experimental and numerical points of view.

Polariton biexciton transitions in a ZnSe-based microcavity

NASA Astrophysics Data System (ADS)

Neukirch, U.; Bolton, S. R.; Fromer, N. A.; Sham, L. J.; Chemla, D. S.

2000-06-01

The optical third-order nonlinearity of a ZnSe-based microcavity is investigated by the pump-and-probe method. In the specially designed non-monolithic sample the biexciton binding energy exceeds all damping constants and the normal-mode splitting between exciton and cavity photon. For counter-circular polarized beams the nonlinear response exhibits strong oscillatory structures in the spectral vicinity of the polariton-biexciton transition. Comparison to model calculations shows that in this case the coherent nonlinearity is completely dominated by biexciton-exciton interactions beyond the Hartree-Fock approximation.

Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites.

PubMed

Rondinelli, James M; Coh, Sinisa

2011-06-10

Using first-principles density functional theory calculations, we discover an anomalously large biaxial strain-induced octahedral rotation axis reorientation in orthorhombic perovskites with tendency towards rhombohedral symmetry. The transition between crystallographically equivalent (isosymmetric) structures with different octahedral rotation magnitudes originates from strong strain-octahedral rotation coupling available to perovskites and the energetic hierarchy among competing octahedral tilt patterns. By elucidating these criteria, we suggest many functional perovskites would exhibit the transition in thin film form, thus offering a new landscape in which to tailor highly anisotropic electronic responses.

Two-photon Anderson localization in a disordered quadratic waveguide array

NASA Astrophysics Data System (ADS)

Bai, Y. F.; Xu, P.; Lu, L. L.; Zhong, M. L.; Zhu, S. N.

2016-05-01

We theoretically investigate two-photon Anderson localization in a χ (2) waveguide array with off-diagonal disorder. The nonlinear parametric down-conversion process would enhance both the single-photon and the two-photon Anderson localization. In the strong disorder regime, the two-photon position correlation exhibits a bunching distribution around the pumped waveguides, which is independent of pumping conditions and geometrical structures of waveguide arrays. Quadratic nonlinearity can be supplied as a new ingredient for Anderson localization. Also, our results pave the way for engineering quantum states through nonlinear quantum walks.

The pitcher plant flesh fly exhibits a mixture of patchy and metapopulation attributes.

PubMed

Rasic, Gordana; Keyghobadi, Nusha

2012-01-01

We investigated the pattern of spatial genetic structure and the extent of gene flow in the pitcher plant flesh fly Fletcherimyia fletcheri, the largest member of the inquiline community of the purple pitcher plant Sarracenia purpurea. Using microsatellite loci, we tested the theoretical predictions of different hypothesized population models (patchy population, metapopulation, or isolated populations) among 11 bogs in Algonquin Provincial Park (Canada). Our results revealed that the pitcher plant flesh fly exhibits a mixture of patchy and metapopulation characteristics. There is significant differentiation among bogs and limited gene flow at larger spatial scales, but local populations do not experience frequent local extinctions/recolonizations. Our findings suggest a strong dispersal ability and stable population sizes in F. fletcheri, providing novel insights into the ecology of this member of a unique ecological microcosm.

Silver(I) complexes of 2,4-dihydroxybenzaldehyde-amino acid Schiff bases-Novel noncompetitive α-glucosidase inhibitors.

PubMed

Zheng, Jingwei; Ma, Lin

2015-01-01

A series of silver(I) complexes of 2,4-dihydroxybenzaldehyde-amino acid Schiff bases were designed and tested for α-glucosidase inhibition. Our results indicate that all the silver complexes (4a-18a) possessed strong inhibitory activity at μmolL(-1) level, especially glutamine (12a) and histidine (18a) Schiff base silver(I) complexes exhibited an IC50 value of less than 0.01μmolL(-1). This series of compounds exhibited noncompetitive inhibition characteristics in kinetic studies. In addition, we investigated the mechanism of inhibition and the structure-activity relationships of the amino acid Schiff base silver complexes. Our results reveal that Schiff base silver complexes may be explored for their therapeutic potential as alternatives of α-glucosidase inhibitors. Copyright © 2015 Elsevier Ltd. All rights reserved.

Solution-Processable Balanced Ambipolar Field-Effect Transistors Based on Carbonyl-Regulated Copolymers.

PubMed

Yang, Chengdong; Fang, Renren; Yang, Xiongfa; Chen, Ru; Gao, Jianhua; Fan, Hanghong; Li, Hongxiang; Hu, Wenping

2018-04-04

It is very important to develop ambipolar field effect transistors to construct complementary circuits. To obtain balanced hole- and electron-transport properties, one of the key issues is to regulate the energy levels of the frontier orbitals of the semiconductor materials by structural tailoring, so that they match well with the electrode Fermi levels. Five conjugated copolymers were synthesized and exhibited low LUMO energy levels and narrow bandgaps on account of the strong electron-withdrawing effect of the carbonyl groups. Polymer thin film transistors were prepared by using a solution method and exhibited high and balanced hole and electron mobility of up to 0.46 cm 2  V -1  s -1 , which suggested that these copolymers are promising ambipolar semiconductor materials. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Formation of collapsed tetragonal phase in EuCo₂As₂ under high pressure.

PubMed

Bishop, Matthew; Uhoya, Walter; Tsoi, Georgiy; Vohra, Yogesh K; Sefat, Athena S; Sales, Brian C

2010-10-27

The structural properties of EuCo₂As₂ have been studied up to 35 GPa, through the use of x-ray diffraction in a diamond anvil cell at a synchrotron source. At ambient conditions, EuCo₂As₂ ) (I4/mmm) has a tetragonal lattice structure with a bulk modulus of 48 ± 4 GPa. With the application of pressure, the a axis exhibits negative compressibility with a concurrent sharp decrease in c-axis length. The anomalous compressibility of the a axis continues until 4.7 GPa, at which point the structure undergoes a second-order phase transition to a collapsed tetragonal (CT) state with a bulk modulus of 111 ± 2 GPa. We found a strong correlation between the ambient pressure volume of 122 parents of superconductors and the corresponding tetragonal to collapsed tetragonal phase transition pressures.

Systematic investigation of structural, electronic, optical and thermal properties of ternary MoAlB; an ab initio approach

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-02-01

Structural, electronic, optical and thermal properties of molybdenum aluminum boride (MoAlB) have been analyzed systematically using the full potential linearized augmented plane wave method based on density functional theory at ambient condition as well as high pressure and high temperature. Density of states and band structure calculation reflect the metallic character of MoAlB. In addition to this, the electron charge density calculation reveals the strong covalent bonding, in between ‘B’ atoms as well as ‘Mo’ and ‘B’ atoms. Optical parameters exhibit anisotropic nature and MoAlB become transparent in ultraviolet region for the radiation of energy above 25 eV. The thermal properties were investigated by using the quasi-harmonic Debye model at high temperature and high pressure.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hajian, Hodjat, E-mail: hodjat.hajian@bilkent.edu.tr; Ozbay, Ekmel; Department of Physics, Bilkent University, 06800 Ankara

Certain types of photonic crystals with Dirac cones at the Γ point of their band structure have a zero effective index of refraction at Dirac cone frequency. Here, by an appropriate design of the photonic structure, we obtain a strong coupling between modes around the Dirac cone frequency of an all-dielectric zero-index photonic crystal and the guided ones supported by a photonic crystal waveguide. Consequently, we experimentally demonstrate that the presence of the zero-index photonic crystal at the inner side of the photonic crystal waveguide leads to an enhancement in the transmission of some of the guided waves passing throughmore » this hybrid system. Moreover, those electromagnetic waves extracted from the structure with enhanced transmission exhibit high directional beaming due to the presence of the zero-index photonic crystal at the outer side of the photonic crystal waveguide.« less

Gapped electronic structure of epitaxial stanene on InSb(111)

DOE PAGES

Xu, Cai-Zhi; Chan, Yang-Hao; Chen, Peng; ...

2018-01-11

We report that stanene (single-layer gray tin), with an electronic structure akin to that of graphene but exhibiting a much larger spin-orbit gap, offers a promising platform for room-temperature electronics based on the quantum spin Hall (QSH) effect. This material has received much theoretical attention, but a suitable substrate for stanene growth that results in an overall gapped electronic structure has been elusive; a sizable gap is necessary for room-temperature applications. Here, we report a study of stanene, epitaxially grown on the (111)B-face of indium antimonide (InSb). Angle-resolved photoemission spectroscopy measurements reveal a gap of 0.44 eV, in agreement withmore » our first-principles calculations. Lastly, the results indicate that stanene on InSb(111) is a strong contender for electronic QSH applications.« less

Gapped electronic structure of epitaxial stanene on InSb(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Cai-Zhi; Chan, Yang-Hao; Chen, Peng

We report that stanene (single-layer gray tin), with an electronic structure akin to that of graphene but exhibiting a much larger spin-orbit gap, offers a promising platform for room-temperature electronics based on the quantum spin Hall (QSH) effect. This material has received much theoretical attention, but a suitable substrate for stanene growth that results in an overall gapped electronic structure has been elusive; a sizable gap is necessary for room-temperature applications. Here, we report a study of stanene, epitaxially grown on the (111)B-face of indium antimonide (InSb). Angle-resolved photoemission spectroscopy measurements reveal a gap of 0.44 eV, in agreement withmore » our first-principles calculations. Lastly, the results indicate that stanene on InSb(111) is a strong contender for electronic QSH applications.« less

Reconstruction of Band Structure Induced by Electronic Nematicity in an FeSe Superconductor

NASA Astrophysics Data System (ADS)

Nakayama, K.; Miyata, Y.; Phan, G. N.; Sato, T.; Tanabe, Y.; Urata, T.; Tanigaki, K.; Takahashi, T.

2014-12-01

We have performed high-resolution angle-resolved photoemission spectroscopy on an FeSe superconductor (Tc˜8 K ), which exhibits a tetragonal-to-orthorhombic structural transition at Ts˜90 K . At low temperature, we found splitting of the energy bands as large as 50 meV at the M point in the Brillouin zone, likely caused by the formation of electronically driven nematic states. This band splitting persists up to T ˜110 K , slightly above Ts, suggesting that the structural transition is triggered by the electronic nematicity. We have also revealed that at low temperature the band splitting gives rise to a van Hove singularity within 5 meV of the Fermi energy. The present result strongly suggests that this unusual electronic state is responsible for the unconventional superconductivity in FeSe.

Understanding lattice thermal conductivity in thermoelectric clathrates: A density functional theory study on binary Si-based type-I clathrates

NASA Astrophysics Data System (ADS)

Euchner, Holger; Pailhès, Stéphane; Giordano, Valentina M.; de Boissieu, Marc

2018-01-01

Despite their crystalline nature, thermoelectric clathrates exhibit a strongly reduced lattice thermal conductivity. While the reason for this unexpected behavior is known to lie in the peculiarities of the complex crystal structure and the interplay of the underlying guest-host framework, their respective roles are still not fully disentangled and understood. Our ab initio study of the most simple type-I clathrate phase, the binary compound Ba8Si46 and its derivatives Ba8 -xSi46 seeks to identify these mechanisms and provides insight into their origin. Indeed, the strongly decreased lattice thermal conductivity in thermoelectric clathrates is a consequence of a reduction of the acoustic phonon bandwidth, a lowering of the acoustic phonon group velocities, and the amplification of three-phonon-scattering processes. While the complexity of the crystal structure is demonstrated not to be the leading factor, the reasons are manifold. A modified Si-Si interaction causes a first decrease of the sound velocity, whereas the presence of flat Ba modes results in an additional lowering. These modes correspond to confined Bloch states that are localized on the Ba atoms and significantly increase the scattering phase space and, together with an increased anharmonicity of the interatomic interactions, strongly affect the phonon lifetimes.

Controls of Lithospheric Mechanical Strength on the Deformation Pattern of Tien Shan

NASA Astrophysics Data System (ADS)

Li, Y.; Xiong, X.; Zheng, Y.; Hu, X.; Zhang, Y.

2015-12-01

The Tien Shan is an outstanding example of intracontinental mountain belt, which was built rapidly and formed far away from plate boundaries. It exhibits 300~500 km in width and extends ~2000 km EW, located in central Asia. The Tien Shan is a key area for solution of the problems relating to intracontinental geodynamics. During last decades, despite a large amount of results based on various geological, geophysical and geodetic data about the Tien Shan, however, deformation mechanism remains controversial and other several principal problems related to its structure and evolution also have not been completely resolved. As for patterns of continental deformation, they are always controlled by both the forces applied to the lithosphere and by lithospheric resistance to the forces. The latter is often measured by the mechanical strength of lithosphere. The lateral variation of strength of lithosphere has been recognized to be an important factor controlling the spatial construction and temporal evolution of continent. In this study, we investigate the mechanical strength (Te) of lithosphere in the Tien Shan using wavelet coherency between Bouguer anomaly and topography. The patterns of Te variations are closely related to major tectonic boundaries and blocks. Mechanical strength exhibits a weak zone (Te~5-20km) beneath the Tien Shan while its surrounding blocks including Tarim Basin, Junggar Basin and Kazakh platform are characterized by a strong lithosphere (Te>40km). The lateral variations in mechanical strength and velocity field of horizontal movement with GPS demonstrate that strain localization appears at the margins of Tarim Basin, which is also the strong lithospheric domain. It is suggested that the weak lithosphere allows the crustal stress accumulation and the strong lithosphere helps to stress transfer. There is also a good agreement between mechanical strength and shear wave velocity structure in upper mantle. It indicates a strong domain located in the lower crust and lithospheric mantle. Combined with results of analog models, the location and style of deformation are preliminary determined and thus the related topography evolution in the Tien Shan is mainly controlled by the lateral and depth variation in lithospheric mechanical strength of surrounding areas.

Influence of wave-packet dynamics on the medium gain of an atomic system

NASA Astrophysics Data System (ADS)

Delagnes, J. C.; Bouchene, M. A.

2007-10-01

A sequence of two femtosecond pulses—a strong driving π -polarized pulse and a weak propagating σ -polarized pulse—excites resonantly the S1/2→P1/2 transition of an atomic system. Strong interference effects take place in the system between absorption and emission paths leading to a substantial amplification of the σ pulse. We study the influence of the fine structure on the medium gain when the contribution of the off-resonant P3/2 level is taken into account. A drastic reduction of the medium gain is obtained. This effect is explained within the bright-state dark-state formalism where the strong driving pulse creates a wave packet that can be trapped in a state—the bright state—leading to a significant reduction of the gain for the σ pulse. Finally, we also show that periodical gain dependence with the driving pulse energy exhibits a significant change in its period value (compared with expected Rabi oscillations).

Fabrication of bifunctional core-shell Fe3O4 particles coated with ultrathin phosphor layer

PubMed Central

2013-01-01

Bifunctional monodispersed Fe3O4 particles coated with an ultrathin Y2O3:Tb3+ shell layer were fabricated using a facile urea-based homogeneous precipitation method. The obtained composite particles were characterized by powder X-ray diffraction, transmission electron microscopy (TEM), quantum design vibrating sample magnetometry, and photoluminescence (PL) spectroscopy. TEM revealed uniform spherical core-shell-structured composites ranging in size from 306 to 330 nm with a shell thickness of approximately 25 nm. PL spectroscopy confirmed that the synthesized composites displayed a strong eye-visible green light emission. Magnetic measurements indicated that the composite particles obtained also exhibited strong superparamagnetic behavior at room temperature. Therefore, the inner Fe3O4 core and outer Y2O3:Tb3+ shell layer endow the composites with both robust magnetic properties and strong eye-visible luminescent properties. These composite materials have potential use in magnetic targeting and bioseparation, simultaneously coupled with luminescent imaging. PMID:23962025

Fabrication of bifunctional core-shell Fe3O4 particles coated with ultrathin phosphor layer

NASA Astrophysics Data System (ADS)

Atabaev, Timur Sh; Kim, Hyung-Kook; Hwang, Yoon-Hwae

2013-08-01

Bifunctional monodispersed Fe3O4 particles coated with an ultrathin Y2O3:Tb3+ shell layer were fabricated using a facile urea-based homogeneous precipitation method. The obtained composite particles were characterized by powder X-ray diffraction, transmission electron microscopy (TEM), quantum design vibrating sample magnetometry, and photoluminescence (PL) spectroscopy. TEM revealed uniform spherical core-shell-structured composites ranging in size from 306 to 330 nm with a shell thickness of approximately 25 nm. PL spectroscopy confirmed that the synthesized composites displayed a strong eye-visible green light emission. Magnetic measurements indicated that the composite particles obtained also exhibited strong superparamagnetic behavior at room temperature. Therefore, the inner Fe3O4 core and outer Y2O3:Tb3+ shell layer endow the composites with both robust magnetic properties and strong eye-visible luminescent properties. These composite materials have potential use in magnetic targeting and bioseparation, simultaneously coupled with luminescent imaging.

Directed emission of CdSe nanoplatelets originating from strongly anisotropic 2D electronic structure

NASA Astrophysics Data System (ADS)

Scott, Riccardo; Heckmann, Jan; Prudnikau, Anatol V.; Antanovich, Artsiom; Mikhailov, Aleksandr; Owschimikow, Nina; Artemyev, Mikhail; Climente, Juan I.; Woggon, Ulrike; Grosse, Nicolai B.; Achtstein, Alexander W.

2017-12-01

Intrinsically directional light emitters are potentially important for applications in photonics including lasing and energy-efficient display technology. Here, we propose a new route to overcome intrinsic efficiency limitations in light-emitting devices by studying a CdSe nanoplatelets monolayer that exhibits strongly anisotropic, directed photoluminescence. Analysis of the two-dimensional k-space distribution reveals the underlying internal transition dipole distribution. The observed directed emission is related to the anisotropy of the electronic Bloch states governing the exciton transition dipole moment and forming a bright plane. The strongly directed emission perpendicular to the platelet is further enhanced by the optical local density of states and local fields. In contrast to the emission directionality, the off-resonant absorption into the energetically higher 2D-continuum of states is isotropic. These contrasting optical properties make the oriented CdSe nanoplatelets, or superstructures of parallel-oriented platelets, an interesting and potentially useful class of semiconductor-based emitters.

Structure and Filling Characteristics of Paleokarst Reservoirs in the Northern Tarim Basin, Revealed by Outcrop, Core and Borehole Images

NASA Astrophysics Data System (ADS)

Tian, Fei; Lu, Xinbian; Zheng, Songqing; Zhang, Hongfang; Rong, Yuanshuai; Yang, Debin; Liu, Naigui

2017-06-01

The Ordovician paleokarst reservoirs in the Tahe oilfield, with burial depths of over 5300 m, experienced multiple phases of geologic processes and exhibit strong heterogeneity. Core testing can be used to analyse the characteristics of typical points at the centimetre scale, and seismic datasets can reveal the macroscopic outlines of reservoirs at the >10-m scale. However, neither method can identify caves, cave fills and fractures at the meter scale. Guided by outcrop investigations and calibrations based on core sample observations, this paper describes the interpretation of high longitudinal resolution borehole images, the identification of the characteristics of caves, cave fills (sedimentary, breccia and chemical fills) and fractures in single wells, and the identification of structures and fill characteristics at the meter scale in the strongly heterogeneous paleokarst reservoirs. The paleogeomorphology, a major controlling factor in the distribution of paleokarst reservoirs, was also analysed. The results show that one well can penetrate multiple cave layers of various sizes and that the caves are filled with multiple types of fill. The paleogeomorphology can be divided into highlands, slopes and depressions, which controlled the structure and fill characteristics of the paleokarst reservoirs. The results of this study can provide fundamental meter-scale datasets for interpreting detailed geologic features of deeply buried paleocaves, can be used to connect core- and seismic-scale interpretations, and can provide support for the recognition and development of these strongly heterogeneous reservoirs.

Liquid structure of the urea-water system studied by dielectric spectroscopy.

PubMed

Hayashi, Yoshihito; Katsumoto, Yoichi; Omori, Shinji; Kishii, Noriyuki; Yasuda, Akio

2007-02-08

Dielectric spectroscopy measurements for aqueous urea solutions were performed at 298 K through a concentration range from 0.5 to 9.0 M with frequencies between 200 MHz and 40 GHz. Observed dielectric spectra were well represented by the superposition of two Debye type relaxation processes attributable to the bulk-water clusters and the urea-water coclusters. Our quantitative analysis of the spectra shows that the number of hydration water molecules is approximately two per urea molecule for the lower concentration region below 5.0 M, while the previous molecular dynamics studies predicted approximately six water molecules. It was also indicated by those studies, however, that there are two types of hydration water molecule in urea solution, which are strongly and weakly associated to the urea molecule, respectively. Only the strongly associated water was distinguishable in our analysis, while the weakly associated water exhibited the same dynamic feature as bulk water. This implies that urea retains the weakly associated water in the tetrahedral structure and, thus, is not a strong structure breaker of water. We also verified the model of liquid water where water consists of two states: the icelike-ordered and dense-disordered phases. Our dielectric data did not agree with the theoretical prediction based on the two-phase model. The present work supports the argument that urea molecules can easily replace near-neighbor water in the hydrogen-bonding network and do not require the presence of the disordered phase of water to dissolve into water.

Molecular dynamics simulation study of the structure of poly(ethylene oxide) brushes on nonpolar surfaces in aqueous solution.

PubMed

Bedrov, Dmitry; Smith, Grant D

2006-07-04

The structure of poly(ethylene oxide) (PEO, M(w) = 526) brushes of various grafting density (sigma) on nonpolar graphite and hydrophobic (oily) surfaces in aqueous solution has been studied using atomistic molecular dynamics simulations. Additionally, the influence of PEO-surface interactions on the brush structure was investigated by systematically reducing the strength of the (dispersion) attraction between PEO and the surfaces. PEO chains were found to adsorb strongly to the graphite surface due primarily to the relative strength of dispersion interactions between PEO and the atomically dense graphite compared to those between water and graphite. For the oily surface, PEO-surface and water-surface dispersion interactions are much weaker, greatly reducing the energetic driving force for PEO adsorption. This reduction is mediated to some extent by a hydrophobic driving force for PEO adsorption on the oily surface. Reduction in the strength of PEO-surface attraction results in reduced adsorption of PEO for both surfaces, with the effect being much greater for the graphite surface where the strong PEO-surface dispersion interactions dominate. At high grafting density (sigma approximately 1/R(g)(2)), the PEO density profiles exhibited classical brush behavior and were largely independent of the strength of the PEO-surface interaction. With decreasing grafting density (sigma < 1/R(g)(2)), coverage of the surface by PEO requires an increasingly large fraction of PEO segments resulting in a strong dependence of the PEO density profile on the nature of the PEO-surface interaction.

Influence of molecular electronic properties on the IR spectra of dimeric hydrogen bond systems: polarized spectra of 2-hydroxybenzothiazole and 2-mercaptobenzothiazole crystals

NASA Astrophysics Data System (ADS)

Flakus, Henryk T.; Miros, Artur; Jones, Peter G.

2002-01-01

We have studied the polarized IR spectra of the hydrogen-bonded molecular crystals of 2-hydroxybenzothiazole (HBT) and 2-mercaptobenzothiazole (MBT). The crystal structure of 2-hydroxybenzothiazole was determined by X-ray diffraction. The polarized spectra of the crystals were measured, in the frequency ranges of the νN-H and νN-D bands, at room temperature, and at 77 K. In both systems an extremely strong H/D isotopic effect in the spectra was observed, involving reduction of the well-developed νN-H band fine structure to a single prominent νN-D line only. The two νN-H bands were also shown to exhibit almost identical properties, band shapes, temperature and dichroic properties included. The spectra were quantitatively reconstituted, along with the strong isotopic effect, when calculated using the 'strong-coupling' theory, assuming the centrosymmetric dimers of HBT or MBT to be the structural units responsible for the crystalline spectral properties. The similarity of the spectra of the two crystalline systems was considered to be a result of longer-distance couplings between the proton vibrations in the dimers, via the aromatic ring electrons. When investigating the 'residual' νN-H band shapes for crystals isotopically diluted by deuterium, we observed some 'self-organization' effects in the spectra, indicating the energetically favored presence of two identical hydrogen isotopes in each hydrogen bond dimer.

Multi-angle ZnO microstructures grown on Ag nanorods array for plasmon-enhanced near-UV-blue light emitter

NASA Astrophysics Data System (ADS)

Pal, Anil Kumar; Bharathi Mohan, D.

2017-10-01

Metal enhanced ultraviolet light emission has been explored in ZnO/Ag hybrid structures prepared by hydrothermal growth of multi-angled ZnO nanorods on slanted Ag nanorods array fabricated by the thermal evaporation technique. Slanted Ag nanorods are realized to be the stacking of non-spherical Ag nanoparticles, resulting in asymmetric surface plasmon resonance spectra. The surface roughness of Ag nanorod array films significantly influences the growth mechanism of ZnO nanorods, leading to the formation of multi-angled ZnO microflowers. ZnO/Ag hybrid structures facilitate the interfacial charge transfer from Ag to ZnO with the realization of negative shift in binding energy of Ag 3d orbitals by ˜0.8 eV. These high quality ZnO nanorods in ZnO/Ag hybrid nanostructures exhibit strong ultraviolet emission in the 383-396 nm region without broad deep level emission, which can be explained by a suitable band diagram. The metal enhanced photoluminescence is witnessed mainly due to interfacial charge transfer with its dependence on surface roughness of bottom layer Ag nanorods, number density of ZnO nanorods and diversity in the interfacial area between Ag and ZnO nanorods. The existence of strong ultraviolet light with minor blue light emission and appearance of CIE shade in strong violet-blue region by ZnO/Ag hybrid structures depict exciting possibilities towards near UV-blue light emitting devices.

Multi-angle ZnO microstructures grown on Ag nanorods array for plasmon-enhanced near-UV-blue light emitter.

PubMed

Pal, Anil Kumar; Mohan, D Bharathi

2017-10-13

Metal enhanced ultraviolet light emission has been explored in ZnO/Ag hybrid structures prepared by hydrothermal growth of multi-angled ZnO nanorods on slanted Ag nanorods array fabricated by the thermal evaporation technique. Slanted Ag nanorods are realized to be the stacking of non-spherical Ag nanoparticles, resulting in asymmetric surface plasmon resonance spectra. The surface roughness of Ag nanorod array films significantly influences the growth mechanism of ZnO nanorods, leading to the formation of multi-angled ZnO microflowers. ZnO/Ag hybrid structures facilitate the interfacial charge transfer from Ag to ZnO with the realization of negative shift in binding energy of Ag 3d orbitals by ∼0.8 eV. These high quality ZnO nanorods in ZnO/Ag hybrid nanostructures exhibit strong ultraviolet emission in the 383-396 nm region without broad deep level emission, which can be explained by a suitable band diagram. The metal enhanced photoluminescence is witnessed mainly due to interfacial charge transfer with its dependence on surface roughness of bottom layer Ag nanorods, number density of ZnO nanorods and diversity in the interfacial area between Ag and ZnO nanorods. The existence of strong ultraviolet light with minor blue light emission and appearance of CIE shade in strong violet-blue region by ZnO/Ag hybrid structures depict exciting possibilities towards near UV-blue light emitting devices.

MALDI-TOF MS and CD Spectral Analysis for Identification and Structure Prediction of a Purified, Novel, Organic Solvent Stable, Fibrinolytic Metalloprotease from Bacillus cereus B80

PubMed Central

Saxena, Rajshree

2015-01-01

The ability to predict protein function from structure is becoming increasingly important; hence, elucidation and determination of protein structure become the major steps in proteomics. The present study was undertaken for identification of metalloprotease produced by Bacillus cereus B80 and recognition of characteristics that can be industrially exploited. The enzyme was purified in three steps combining precipitation and chromatographic methods resulting in 33.5% recovery with 13.1-fold purification of enzyme which was detected as a single band with a molecular mass of 26 kDa approximately in SDS-PAGE and zymogram. The MALDI-TOF MS showed that the enzyme exhibited 70–93% similarity with zinc metalloproteases from various strains Bacillus sp. specifically from Bacillus cereus group. The sequence alignment revealed the presence of zinc-binding region VVVHEMCHMV in the most conserved C terminus region. Secondary structure of the enzyme was obtained by CD spectra and I-TASSER. The enzyme kinetics revealed a Michaelis constant (K m) of 0.140 μmol/ml and V max of 2.11 μmol/min. The application studies showed that the enzyme was able to hydrolyze various proteins with highest affinity towards casein followed by BSA and gelatin. The enzyme exhibited strong fibrinolytic, collagenolytic, and gelatinolytic properties and stability in various organic solvents. PMID:25802851

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levin, I.; Krayzman, V.; Woicik, J. C.

Local structures in cubic perovskite-type (Ba 0.6Bi 0.4)(Ti 0.6Sc 0.4)O 3 solid solutions that exhibit reentrant dipole glass behavior have been studied with variable-temperature x-ray/neutron total scattering, extended x-ray absorption fine structure, and electron diffraction methods. Simultaneous fitting of these data using a reverse Monte Carlo algorithm provided instantaneous atomic configurations, which have been used to extract local displacements of the constituent species. The smaller Bi and Ti atoms exhibit probability density distributions that consist of 14 and 8 split sites, respectively. In contrast, Ba and Sc feature single-site distributions. The multisite distributions arise from large and strongly anisotropic off-centermore » displacements of Bi and Ti. The cation displacements are correlated over a short range, with a correlation length limited by chemical disorder. The magnitudes of these displacements and their anisotropy, which are largely determined by local chemistry, change relatively insignificantly on cooling from room temperature. The structure features a nonrandom distribution of local polarization with low-dimensional polar clusters that are several unit cells in size. In situ measurements of atomic pair-distribution function under applied electric field were used to study field-induced changes in the local structure; however, no significant effects besides lattice expansion in the direction of the field could be observed up to electric-field values of 4 kVmm -1.« less

Observation of Anderson localization in disordered nanophotonic structures

NASA Astrophysics Data System (ADS)

Sheinfux, Hanan Herzig; Lumer, Yaakov; Ankonina, Guy; Genack, Azriel Z.; Bartal, Guy; Segev, Mordechai

2017-06-01

Anderson localization is an interference effect crucial to the understanding of waves in disordered media. However, localization is expected to become negligible when the features of the disordered structure are much smaller than the wavelength. Here we experimentally demonstrate the localization of light in a disordered dielectric multilayer with an average layer thickness of 15 nanometers, deep into the subwavelength regime. We observe strong disorder-induced reflections that show that the interplay of localization and evanescence can lead to a substantial decrease in transmission, or the opposite feature of enhanced transmission. This deep-subwavelength Anderson localization exhibits extreme sensitivity: Varying the thickness of a single layer by 2 nanometers changes the reflection appreciably. This sensitivity, approaching the atomic scale, holds the promise of extreme subwavelength sensing.

Metal-coated magnetic nanoparticles in an optically active medium: A nonreciprocal metamaterial

NASA Astrophysics Data System (ADS)

Christofi, Aristi; Stefanou, Nikolaos

2018-03-01

We report on the optical response of a nonreciprocal bianisotropic metamaterial, consisting of spherical, metal-coated magnetic nanoparticles embedded in an optically active medium, thus combining gyrotropy, plasmonic resonances, and chirality in a versatile design. The corresponding effective medium is deduced by an appropriate two-step generalized Maxwell-Garnett homogenization scheme. The associated photonic band structure and transmission spectra are obtained through a six-vector formulation of Maxwell equations, which provides an efficient framework for general bianisotropic structures going beyond existing approaches that involve cumbersome nonlinear eigenvalue problems. Our results, analyzed and discussed in the light of group theory, provide evidence that the proposed metamaterial exhibits some remarkable frequency-tunable properties, such as strong, plasmon-enhanced nonreciprocal polarization azimuth rotation and magnetochiral dichroism.

Monocrystalline Heusler Co2FeSi alloy glass-coated microwires: Fabrication and magneto-structural characterization

NASA Astrophysics Data System (ADS)

Galdun, L.; Ryba, T.; Prida, V. M.; Zhukova, V.; Zhukov, A.; Diko, P.; Kavečanský, V.; Vargova, Z.; Varga, R.

2018-05-01

Large scale production of single crystalline phase of Heusler Co2FeSi alloy microwire is reported. The long microwire (∼1 km) with the metallic nucleus diameter of about 2 μm is characterized by well oriented monocrystalline structure (B2 phase, with the lattice parameter a = 5.615 Å). Moreover, the crystallographic direction [1 0 1] is parallel to the wire's axis along the entire length. Additionally, the wire is characterized by exhibiting a high Curie temperature (Tc > 800 K) and well-defined magnetic anisotropy mainly governed by shape. Electrical resistivity measurement reveals the exponential suppression of the electron-magnon scattering which provides strong evidence on the half-metallic behaviour of this material in the low temperature range.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ishiyama, Takeshi, E-mail: ishiyama@ee.tut.ac.jp; Nakane, Takaya, E-mail: ishiyama@ee.tut.ac.jp; Fujii, Tsutomu, E-mail: ishiyama@ee.tut.ac.jp

Arrays of single-crystal zinc oxide (ZnO) nanowires have been synthesized on silicon substrates by vapor-liquid-solid growth techniques. The effect of growth conditions including substrate temperature and Ar gas flow rate on growth properties of ZnO nanowire arrays were studied. Structural and optical characterization was performed using scanning electron microscopy (SEM) and photoluminescence (PL) spectroscopy. SEM images of the ZnO nanowire arrays grown at various Ar gas flow rates indicated that the alignment and structural features of ZnO nanowires were affected by the gas flow rate. The PL of the ZnO nanowire arrays exhibited strong ultraviolet (UV) emission at 380 nmmore » and green emission around 510 nm. Moreover, the green emission reduced in Ga-doped sample.« less

Processing of Aluminum-Graphite Particulate Metal Matrix Composites by Advanced Shear Technology

NASA Astrophysics Data System (ADS)

Barekar, N.; Tzamtzis, S.; Dhindaw, B. K.; Patel, J.; Hari Babu, N.; Fan, Z.

2009-12-01

To extend the possibilities of using aluminum/graphite composites as structural materials, a novel process is developed. The conventional methods often produce agglomerated structures exhibiting lower strength and ductility. To overcome the cohesive force of the agglomerates, a melt conditioned high-pressure die casting (MC-HPDC) process innovatively adapts the well-established, high-shear dispersive mixing action of a twin screw mechanism. The distribution of particles and properties of composites are quantitatively evaluated. The adopted rheo process significantly improved the distribution of the reinforcement in the matrix with a strong interfacial bond between the two. A good combination of improved ultimate tensile strength (UTS) and tensile elongation (ɛ) is obtained compared with composites produced by conventional processes.

Magnetic ground state and electronic structure of CeRu(2)Al(10).

PubMed

Goraus, Jerzy; Ślebarski, Andrzej

2012-03-07

We present a combined theoretical and experimental study of the electronic structure for CeRu(2)Al(10) based on ab initio band structure calculations and x-ray photoemission spectroscopy (XPS) data. Our calculations were performed for the base unit cell and for the hypothetical unit cell which enables antiferromagnetic ordering. The stability of the magnetic phase was investigated within fixed spin moment calculations. When additional 4f correlations are not included in the LSDA C U approach, CeRu(2)Al(10) exhibits an unstable magnetic configuration with the difference in total energy per unit cell between the weakly magnetic state and the non-magnetic one of the order ~0.3 meV. We found that Coulomb correlations among 4f electrons, when they are included in the LSDA C U approach, stabilize the magnetic structure. In the weakly correlated system (small U) an antiferromagnetic (AFM) ground state with the lowest total energy is preferred. The situation is, however, the opposite when the 4f correlations are strong. In this case the ferromagnetic (FM) ground state is preferred. By comparing our calculations with the experimental data we conclude that the 4f correlations in CeRu(2)Al(10) are weak. We also carried out a structural relaxation of atomic positions within the Cmcm unit cell and we found that the Al atoms exhibit noticeable displacement from their positions known from x-ray diffraction (XRD) analysis.

Structural connectivity allows for multi-threading during rest: the structure of the cortex leads to efficient alternation between resting state exploratory behavior and default mode processing.

PubMed

Senden, Mario; Goebel, Rainer; Deco, Gustavo

2012-05-01

Despite the absence of stimulation or task conditions the cortex exhibits highly structured spatio-temporal activity patterns. These patterns are known as resting state networks (RSNs) and emerge as low-frequency fluctuations (<0.1 Hz) observed in the fMRI signal of human subjects during rest. We are interested in the relationship between structural connectivity of the cortex and the fluctuations exhibited during resting conditions. We are especially interested in the effect of degree of connectivity on resting state dynamics as the default mode network (DMN) is highly connected. We find in experimental resting fMRI data that the DMN is the functional network that is most frequently active and for the longest time. In large-scale computational simulations of the cortex based on the corresponding underlying DTI/DSI based neuroanatomical connectivity matrix, we additionally find a strong correlation between the mean degree of functional networks and the proportion of time they are active. By artificially modifying different types of neuroanatomical connectivity matrices in the model, we were able to demonstrate that only models based on structural connectivity containing hubs give rise to this relationship. We conclude that, during rest, the cortex alternates efficiently between explorations of its externally oriented functional repertoire and internally oriented processing as a consequence of the DMN's high degree of connectivity. Copyright © 2012 Elsevier Inc. All rights reserved.

Local structure in BaTi O 3 - BiSc O 3 dipole glasses

DOE PAGES

Levin, I.; Krayzman, V.; Woicik, J. C.; ...

2016-03-14

Local structures in cubic perovskite-type (Ba 0.6Bi 0.4)(Ti 0.6Sc 0.4)O 3 solid solutions that exhibit reentrant dipole glass behavior have been studied with variable-temperature x-ray/neutron total scattering, extended x-ray absorption fine structure, and electron diffraction methods. Simultaneous fitting of these data using a reverse Monte Carlo algorithm provided instantaneous atomic configurations, which have been used to extract local displacements of the constituent species. The smaller Bi and Ti atoms exhibit probability density distributions that consist of 14 and 8 split sites, respectively. In contrast, Ba and Sc feature single-site distributions. The multisite distributions arise from large and strongly anisotropic off-centermore » displacements of Bi and Ti. The cation displacements are correlated over a short range, with a correlation length limited by chemical disorder. The magnitudes of these displacements and their anisotropy, which are largely determined by local chemistry, change relatively insignificantly on cooling from room temperature. The structure features a nonrandom distribution of local polarization with low-dimensional polar clusters that are several unit cells in size. In situ measurements of atomic pair-distribution function under applied electric field were used to study field-induced changes in the local structure; however, no significant effects besides lattice expansion in the direction of the field could be observed up to electric-field values of 4 kVmm -1.« less

The structure of the cysteine protease and lectin-like domains of Cwp84, a surface layer-associated protein from Clostridium difficile

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bradshaw, William J.; Public Health England, Porton Down, Salisbury SP4 0JG; Kirby, Jonathan M.

2014-07-01

The crystal structure of Cwp84, an S-layer protein from Clostridium difficile is presented for the first time. The cathepsin L-like fold of cysteine protease domain, a newly observed ‘lectin-like’ domain and several other features are described. Clostridium difficile is a major problem as an aetiological agent for antibiotic-associated diarrhoea. The mechanism by which the bacterium colonizes the gut during infection is poorly understood, but undoubtedly involves a myriad of components present on the bacterial surface. The mechanism of C. difficile surface-layer (S-layer) biogenesis is also largely unknown but involves the post-translational cleavage of a single polypeptide (surface-layer protein A; SlpA)more » into low- and high-molecular-weight subunits by Cwp84, a surface-located cysteine protease. Here, the first crystal structure of the surface protein Cwp84 is described at 1.4 Å resolution and the key structural components are identified. The truncated Cwp84 active-site mutant (amino-acid residues 33–497; C116A) exhibits three regions: a cleavable propeptide and a cysteine protease domain which exhibits a cathepsin L-like fold followed by a newly identified putative carbohydrate-binding domain with a bound calcium ion, which is referred to here as a lectin-like domain. This study thus provides the first structural insights into Cwp84 and a strong base to elucidate its role in the C. difficile S-layer maturation mechanism.« less

Bioinspired large-scale aligned porous materials assembled with dual temperature gradients

PubMed Central

Bai, Hao; Chen, Yuan; Delattre, Benjamin; Tomsia, Antoni P.; Ritchie, Robert O.

2015-01-01

Natural materials, such as bone, teeth, shells, and wood, exhibit outstanding properties despite being porous and made of weak constituents. Frequently, they represent a source of inspiration to design strong, tough, and lightweight materials. Although many techniques have been introduced to create such structures, a long-range order of the porosity as well as a precise control of the final architecture remain difficult to achieve. These limitations severely hinder the scale-up fabrication of layered structures aimed for larger applications. We report on a bidirectional freezing technique to successfully assemble ceramic particles into scaffolds with large-scale aligned, lamellar, porous, nacre-like structure and long-range order at the centimeter scale. This is achieved by modifying the cold finger with a polydimethylsiloxane (PDMS) wedge to control the nucleation and growth of ice crystals under dual temperature gradients. Our approach could provide an effective way of manufacturing novel bioinspired structural materials, in particular advanced materials such as composites, where a higher level of control over the structure is required. PMID:26824062

Micrometer-scale fabrication of complex three dimensional lattice + basis structures in silicon

DOE PAGES

Burckel, D. Bruce; Resnick, Paul J.; Finnegan, Patrick S.; ...

2015-01-01

A complementary metal oxide semiconductor (CMOS) compatible version of membrane projection lithography (MPL) for fabrication of micrometer-scale three-dimensional structures is presented. The approach uses all inorganic materials and standard CMOS processing equipment. In a single layer, MPL is capable of creating all 5 2D-Bravais lattices. Furthermore, standard semiconductor processing steps can be used in a layer-by-layer approach to create fully three dimensional structures with any of the 14 3D-Bravais lattices. The unit cell basis is determined by the projection of the membrane pattern, with many degrees of freedom for defining functional inclusions. Here we demonstrate several unique structural motifs, andmore » characterize 2D arrays of unit cells with split ring resonators in a silicon matrix. The structures exhibit strong polarization dependent resonances and, for properly oriented split ring resonators (SRRs), coupling to the magnetic field of a normally incident transverse electromagnetic wave, a response unique to 3D inclusions.« less

Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

NASA Astrophysics Data System (ADS)

Hauptmann, Nadine; Dupé, Melanie; Hung, Tzu-Chao; Lemmens, Alexander K.; Wegner, Daniel; Dupé, Bertrand; Khajetoorians, Alexander A.

2018-03-01

We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground state. By additionally utilizing adatom manipulation, we reveal the chiral magnetic ground state of portions of the unit cell that were not previously imaged with spin-polarized scanning tunneling microscopy alone. Using density functional theory, we investigate the structural and electronic properties of the reconstructed bilayer and identify the favorable stoichiometry regime in agreement with our experimental result.

Fabrication and Characterization of Large-Area Unpatterned and Patterned Plasmonic Gold Nanostructures

NASA Astrophysics Data System (ADS)

Do, Minh Thanh; Tong, Quang Cong; Luong, Mai Hoang; Lidiak, Alexander; Ledoux-Rak, Isabelle; Lai, Ngoc Diep

2016-05-01

We report fabrication of Au nanoisland films on different substrates by thermally annealing a sputtered Au nanolayer and investigation of their structure, morphology, and optical properties. It was found that high-temperature annealing leads to transformation of the initial, continuous film into the forms of hillock and isolated island film. The final nanoisland films exhibit remarkably enhanced and localized plasmon resonance spectra with respect to the original sputtered film. The strong dependence of the resonance band spectra of the resulting structures on the annealing temperature and supporting substrate is presented and analyzed, suggesting that both of these factors could be used to tune the optical spectroscopic properties of such structures. Moreover, we propose and demonstrate a novel and effective approach for fabrication of patterned Au structures by thermally annealing the Au layer deposited onto modulated-surface substrates. The experimental results indicate that this method could become a promising approach for manufacturing plasmonic array structures, which have been extensively investigated and widely applied in many fields.

Spanwise vorticity and wall normal velocity structure in the inertial region of turbulent boundary layers

NASA Astrophysics Data System (ADS)

Cuevas Bautista, Juan Carlos; Morrill-Winter, Caleb; White, Christopher; Chini, Gregory; Klewicki, Joseph

2017-11-01

The Reynolds shear stress gradient is a leading order mechanism on the inertial domain of turbulent wall-flows. This quantity can be described relative to the sum of two velocity-vorticity correlations, vωz and wωy . Recent studies suggest that the first of these correlates with the step-like structure of the instantaneous streamwise velocity profile on the inertial layer. This structure is comprised of large zones of uniform momentum segregated by slender regions of concentrated vorticity. In this talk we study the contributions of the v and ωz motions to the vorticity transport (vωz) mechanism through the use of experimental data at large friction Reynolds numbers, δ+. The primary contributions to v and ωz were estimated by identifying the peak wavelengths of their streamwise spectra. The magnitudes of these peaks are of the same order, and are shown to exhibit a weak δ+ dependence. The peak wavelengths of v, however, exhibit a strong wall-distance (y) dependence, while the peak wavelengths of ωz show only a weak y dependence, and remain almost O (√{δ+}) in size throughout the inertial domain. This research was partially supported by the National Science Foundation and partially supported by the Australian Research Council.

The effect of titanium nickel nitride decorated carbon nanotubes-reduced graphene oxide hybrid support for methanol oxidation

NASA Astrophysics Data System (ADS)

Liu, Gen; Pan, Zhanchang; Li, Wuyi; Yu, Ke; Xia, Guowei; Zhao, Qixiang; Shi, Shikun; Hu, Guanghui; Xiao, Chumin; Wei, Zhigang

2017-07-01

Titanium nickel nitride (TiNiN) decorated three-dimensional (3D) carbon nanotubes-reduced graphene oxide (CNT-rGO), a fancy 3D platinum (Pt)-based catalyst hybrid support, is prepared by a solvothermal process followed by a nitriding process, which is tested as anodic catalyst support for the methanol oxidation reaction (MOR). The structure, morphology and composition of the synthesized TiNiN/CNT-rGO exhibits a uniform particle dispersion with high purity and interpenetrating 3D network structure. Notably, Pt/TiNiN/CNT-rGO catalyst exhibits significantly improved catalytic activity and durability for methanol oxidation in comparison with Pt/CNT-rGO and conventional Pt/C (JM). The outstanding electrochemical performance was attributed to structure and properties. That is, the 3D CNT-rGO provided a fast transport network for charge-transfer and mass-transfer as well as TiNiN NPs with good synergistic effect and the strong electronic coupling between different domains in TiNiN/CNT-rGO, thus the catalytic activity of the novel catalyst is greatly improved. These results evidences 3D TiNiN/CNT-rGO as a promising catalyst support for a wide range of applications in fuel cells.

Functional and structural analyses of a 1,4-β-endoglucanase from Ganoderma lucidum.

PubMed

Liu, Guizhi; Li, Qian; Shang, Na; Huang, Jian-Wen; Ko, Tzu-Ping; Liu, Weidong; Zheng, Yingying; Han, Xu; Chen, Yun; Chen, Chun-Chi; Jin, Jian; Guo, Rey-Ting

2016-05-01

Ganoderma lucidum is a saprotrophic white-rot fungus which contains a rich set of cellulolytic enzymes. Here, we screened an array of potential 1,4-β-endoglucanases from G. lucidum based on the gene annotation library and found that one candidate gene, GlCel5A, exhibits CMC-hydrolyzing activity. The recombinant GlCel5A protein expressed in Pichia pastoris is able to hydrolyze CMC and β-glucan but not xylan and mannan. The enzyme exhibits optimal activity at 60°C and pH 3-4, and retained 50% activity at 80 and 90°C for at least 15 and 10min. The crystal structure of GlCel5A and its complex with cellobiose, solved at 2.7 and 2.86Å resolution, shows a classical (β/α)8 TIM-barrel fold as seen in other members of glycoside hydrolase family 5. The complex structure contains a cellobiose molecule in the +1 and +2 subsites, and reveals the interactions with the positive sites of the enzyme. Collectively, the present work provides the first comprehensive characterization of an endoglucanase from G. lucidum that possesses properties for industrial applications, and strongly encourages further studying in the cellulolytic enzyme system of G. lucidum. Copyright © 2016. Published by Elsevier Inc.

Aluminum nanostructures with strong visible-range SERS activity for versatile micropatterning of molecular security labels.

PubMed

Lay, Chee Leng; Koh, Charlynn Sher Lin; Wang, Jing; Lee, Yih Hong; Jiang, Ruibin; Yang, Yijie; Yang, Zhe; Phang, In Yee; Ling, Xing Yi

2018-01-03

The application of aluminum (Al)-based nanostructures for visible-range plasmonics, especially for surface-enhanced Raman scattering (SERS), currently suffers from inconsistent local electromagnetic field distributions and/or inhomogeneous distribution of probe molecules. Herein, we lithographically fabricate structurally uniform Al nanostructures which enable homogeneous adsorption of various probe molecules. Individual Al nanostructures exhibit strong local electromagnetic field enhancements, in turn leading to intense SERS activity. The average SERS enhancement factor (EF) for individual nanostructures exceeds 10 4 for non-resonant probe molecules in the visible spectrum. These Al nanostructures also retain more than 70% of their original SERS intensities after one-month storage, displaying superb stability under ambient conditions. We further achieve tunable polarization-dependent SERS responses using anisotropic Al nanostructures, facilitating the design of sophisticated SERS-based security labels. Our micron-sized security label comprises two-tier security features, including a machine-readable hybrid quick-response (QR) code overlaid with a set of ciphertexts. Our work demonstrates the versatility of Al-based structures in low-cost modern chemical nano-analytics and forgery protection.

Structure and properties of small molecule-polymer blend semiconductors for organic thin film transistors.

PubMed

Kang, Jihoon; Shin, Nayool; Jang, Do Young; Prabhu, Vivek M; Yoon, Do Y

2008-09-17

A comprehensive structural and electrical characterization of solution-processed blend films of 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-pentacene) semiconductor and poly(alpha-methylstyrene) (PalphaMS) insulator was performed to understand and optimize the blend semiconductor films, which are very attractive as the active layer in solution-processed organic thin-film transistors (OTFTs). Our study, based on careful measurements of specular neutron reflectivity and grazing-incidence X-ray diffraction, showed that the blends with a low molecular-mass PalphaMS exhibited a strong segregation of TIPS-pentacene only at the air interface, but surprisingly the blends with a high molecular-mass PalphaMS showed a strong segregation of TIPS-pentacene at both air and bottom substrate interfaces with high crystallinity and desired orientation. This finding led to the preparation of a TIPS-pentacene/PalphaMS blend active layer with superior performance characteristics (field-effect mobility, on/off ratio, and threshold voltage) over those of neat TIPS-pentacene, as well as the solution-processability of technologically attractive bottom-gate/bottom-contact OTFT devices.

Multilevel perspective on high-order harmonic generation in solids

NASA Astrophysics Data System (ADS)

Wu, Mengxi; Browne, Dana A.; Schafer, Kenneth J.; Gaarde, Mette B.

2016-12-01

We investigate high-order harmonic generation in a solid, modeled as a multilevel system dressed by a strong infrared laser field. We show that the cutoff energies and the relative strengths of the multiple plateaus that emerge in the harmonic spectrum can be understood both qualitatively and quantitatively by considering a combination of adiabatic and diabatic processes driven by the strong field. Such a model was recently used to interpret the multiple plateaus exhibited in harmonic spectra generated by solid argon and krypton [G. Ndabashimiye et al., Nature 534, 520 (2016), 10.1038/nature17660]. We also show that when the multilevel system originates from the Bloch state at the Γ point of the band structure, the laser-dressed states are equivalent to the Houston states [J. B. Krieger and G. J. Iafrate, Phys. Rev. B 33, 5494 (1986), 10.1103/PhysRevB.33.5494] and will therefore map out the band structure away from the Γ point as the laser field increases. This leads to a semiclassical three-step picture in momentum space that describes the high-order harmonic generation process in a solid.

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

Luminescence of delafossite-type CuAlO2 fibers with Eu substitution for Al cations

PubMed Central

Liu, Yin; Gong, Yuxuan; Mellott, Nathan P.; Wang, Bu; Ye, Haitao; Wu, Yiquan

2016-01-01

Abstract CuAlO2 has been examined as a potential luminescent material by substituting Eu for Al cations in the delafossite structure. CuAlO2:Eu3+ nanofibers have been prepared via electrospinning for the ease of mitigating synthesis requirements and for future optoelectronics and emerging applications. Single-phase CuAlO2 fibers could be obtained at a temperature of 1100 °C in air. The Eu was successfully doped in the delafossite structure and two strong emission bands at ~405 and 610 nm were observed in the photoluminescence spectra. These bands are due to the intrinsic near-band-edge transition of CuAlO2 and the f-f transition of the Eu3+ activator, respectively. Further electrical characterization indicated that these fibers exhibit semiconducting behavior and the introduction of Eu could act as band-edge modifiers, thus changing the thermal activation energies. In light of this study, CuAlO2:Eu3+ fibers with both strong photoluminescence and p-type conductivity could be produced by tailoring the rare earth doping concentrations. PMID:27877870

Luminescence of delafossite-type CuAlO2 fibers with Eu substitution for Al cations

NASA Astrophysics Data System (ADS)

Liu, Yin; Gong, Yuxuan; Mellott, Nathan P.; Wang, Bu; Ye, Haitao; Wu, Yiquan

2016-01-01

CuAlO2 has been examined as a potential luminescent material by substituting Eu for Al cations in the delafossite structure. CuAlO2:Eu3+ nanofibers have been prepared via electrospinning for the ease of mitigating synthesis requirements and for future optoelectronics and emerging applications. Single-phase CuAlO2 fibers could be obtained at a temperature of 1100 °C in air. The Eu was successfully doped in the delafossite structure and two strong emission bands at 405 and 610 nm were observed in the photoluminescence spectra. These bands are due to the intrinsic near-band-edge transition of CuAlO2 and the f-f transition of the Eu3+ activator, respectively. Further electrical characterization indicated that these fibers exhibit semiconducting behavior and the introduction of Eu could act as band-edge modifiers, thus changing the thermal activation energies. In light of this study, CuAlO2:Eu3+ fibers with both strong photoluminescence and p-type conductivity could be produced by tailoring the rare earth doping concentrations.

Luminescence of delafossite-type CuAlO2 fibers with Eu substitution for Al cations.

PubMed

Liu, Yin; Gong, Yuxuan; Mellott, Nathan P; Wang, Bu; Ye, Haitao; Wu, Yiquan

2016-01-01

CuAlO 2 has been examined as a potential luminescent material by substituting Eu for Al cations in the delafossite structure. CuAlO 2 :Eu 3+ nanofibers have been prepared via electrospinning for the ease of mitigating synthesis requirements and for future optoelectronics and emerging applications. Single-phase CuAlO 2 fibers could be obtained at a temperature of 1100 °C in air. The Eu was successfully doped in the delafossite structure and two strong emission bands at ~405 and 610 nm were observed in the photoluminescence spectra. These bands are due to the intrinsic near-band-edge transition of CuAlO 2 and the f-f transition of the Eu 3+ activator, respectively. Further electrical characterization indicated that these fibers exhibit semiconducting behavior and the introduction of Eu could act as band-edge modifiers, thus changing the thermal activation energies. In light of this study, CuAlO 2 :Eu 3+ fibers with both strong photoluminescence and p-type conductivity could be produced by tailoring the rare earth doping concentrations.

A molecular docking study of phytochemical estrogen mimics from dietary herbal supplements.

PubMed

Powers, Chelsea N; Setzer, William N

2015-01-01

The purpose of this study is to use a molecular docking approach to identify potential estrogen mimics or anti-estrogens in phytochemicals found in popular dietary herbal supplements. In this study, 568 phytochemicals found in 17 of the most popular herbal supplements sold in the United States were built and docked with two isoforms of the estrogen receptor, ERα and ERβ (a total of 27 different protein crystal structures). The docking results revealed six strongly docking compounds in Echinacea, three from milk thistle (Silybum marianum), three from Gingko biloba, one from Sambucus nigra, none from maca (Lepidium meyenii), five from chaste tree (Vitex agnus-castus), two from fenugreek (Trigonella foenum-graecum), and two from Rhodiola rosea. Notably, of the most popular herbal supplements for women, there were numerous compounds that docked strongly with the estrogen receptor: Licorice (Glycyrrhiza glabra) had a total of 26 compounds strongly docking to the estrogen receptor, 15 with wild yam (Dioscorea villosa), 11 from black cohosh (Actaea racemosa), eight from muira puama (Ptychopetalum olacoides or P. uncinatum), eight from red clover (Trifolium pratense), three from damiana (Turnera aphrodisiaca or T. diffusa), and three from dong quai (Angelica sinensis). Of possible concern were the compounds from men's herbal supplements that exhibited strong docking to the estrogen receptor: Gingko biloba had three compounds, gotu kola (Centella asiatica) had two, muira puama (Ptychopetalum olacoides or P. uncinatum) had eight, and Tribulus terrestris had six compounds. This molecular docking study has revealed that almost all popular herbal supplements contain phytochemical components that may bind to the human estrogen receptor and exhibit selective estrogen receptor modulation. As such, these herbal supplements may cause unwanted side effects related to estrogenic activity.

Synthesis of self-organized TiO{sub 2} nanotube arrays: Microstructural, stereoscopic, and topographic studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quiroz, Heiddy P., E-mail: hpquirozg@unal.edu.co; Dussan, A., E-mail: adussanc@unal.edu.co

2016-08-07

In this work, titanium dioxide nanotubes were prepared by using titanium foils via electrochemical anodization in ethylene glycol solutions containing different amounts of water and fluoride in the ranges of 1%–3% and 0.15%–0.5%, respectively, to determine their effects on morphology, optical, and crystalline structure properties. Annealing processes were performed on all samples in the range between 273 and 723 K. Morphology and structure properties of the samples were studied by scanning electron microscopy, X-ray diffraction (XRD), and transmission electron microscopy. Titanium dioxide (TiO{sub 2}) nanotubes, through anodization method, are strongly influenced by conditions, like fluoride concentration and applied voltages. Tube lengthsmore » between 2 and 7 μm were obtained, exhibiting different diameters and wall thicknesses. When alternating voltage was applied, the outer surface of the nanotubes exhibited evenly spaced ring-shaped regions, while smooth tubes were observed when constant voltage was applied. Reflection peaks, corresponding to Brookite, Anatase, and Rutile, of TiO{sub 2} phases, were observed from the XRD pattern. These phases were corroborated via μXRD measurements, and the Ti{sub 3}O{sub 5} phase was also observed in detail. Absorption coefficient (α), optical band gap (Eg), and extinction coefficient (ε) of TiO{sub 2} nanotubes were calculated by transmittance spectra in the UV–Vis range. Strong absorption was noted in the UV region from reflectance and absorbance measurements. A correlation between synthesis parameters and physical properties is presented.« less

Influence of multi-walled carbon nanotubes (MWCNTs) volume percentage on the magnetic and microwave absorbing properties of BaMg{sub 0.5}Co{sub 0.5}TiFe{sub 10}O{sub 19}/MWCNTs nanocomposites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alam, Reza Shams; Moradi, Mahmood, E-mail: moradi@susc.ac.ir; Institute of Nanotechnology, Shiraz University, Shiraz 71454

2016-01-15

Graphical abstract: Reflection losses of (a) doped barium hexaferrite, BaMg{sub 0.5}Co{sub 0.5}TiFe{sub 10}O{sub 19}, sample and their nanocomposites with (b) 4 vol. (c) 8 vol. and (d) 12 vol.% of MWCNTs are presented. - Highlights: • BaMg{sub 0.5}Co{sub 0.5}TiFe{sub 10}O{sub 19}/MWCNTs nanocomposites were synthesized. • The structural, magnetic and microwave absorption properties were investigated. • The microwave absorption is strongly influenced by volume percentage of MWCNTs. • The nanocomposite with 8 vol.% of MWCNTs can be proposed as a wideband absorber. - Abstract: In this study BaMg{sub 0.5}Co{sub 0.5}TiFe{sub 10}O{sub 19}/MWCNTs nanocomposites with different amount of MWCNTs (0, 4, 8more » and 12 vol.%) were synthesized. Here, the X-ray diffraction (XRD), Fourier transform spectroscopy (FTIR) and scanning electron microscopy (SEM) were used to demonstrate the structural and morphological characteristics of the prepared samples. XRD along with FTIR examinations exhibited that the nanocomposites were successfully synthesized. Vibrating sample magnetometer (VSM) showed the relatively strong dependence of saturation magnetization and coercivity on the volume percentage of MWCNTs. The microwave evaluation also confirmed that the complex permittivity of nanocomposites could be enhanced by adding MWCNTs. Finally, the nanocomposite with 8% vol. of MWCNTs exhibited the best microwave absorption performance among the samples.« less

Study on GaN nanostructures: Growth and the suppression of the yellow emission

NASA Astrophysics Data System (ADS)

Wang, Ting; Chen, Fei; Ji, Xiaohong; Zhang, Qinyuan

2018-07-01

GaN nanostructures were synthesized via a simple chemical vapor deposition using Ga2O3 and NH3 as precursors. Structural and morphological properties were systematically characterized by field emission scanning electron microscopy, X-ray diffractometer, transmission electron microscopy, and Raman spectroscopy. The configuration of GaN nanostructures was found to be strongly dependent on the growth temperature and the NH3 flow rate. Photoluminescence analysis revealed that all the fabricated GaN NSs exhibited a strong ultra-violet emission (∼364 nm), and the yellow emission of GaN nanorods can be suppressed at appropriate III/V ratio. The suppression of the yellow emission was attributed to the low density of surface or the VGa defect. The work demonstrates that the GaN nanostructures have potential applications in the optoelectronic and nanoelectronic devices.

Strong 3D and 1D magnetism in hexagonal Fe-chalcogenides FeS and FeSe vs. weak magnetism in hexagonal FeTe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parker, David S.

2017-06-13

We present a comparative theoretical study of the hexagonal forms of the Fe-chalcogenides FeS, FeSe and FeTe with their better known tetragonal forms. While the tetragonal forms exhibit only an incipient antiferromagnetism and experimentally show superconductivity when doped, the hexagonal forms of FeS and FeSe display a robust magnetism. We show that this strong magnetism arises from a van Hove singularity associated with the direct Fe-Fe c-axis chains in the generally more three-dimensional NiAs structure. We also find that hexagonal FeTe is much less magnetic than the other two hexagonal materials, so that unconventional magnetically-mediated superconductivity is possible, although amore » large T c value is unlikely.« less

Strong White Photoluminescence from Carbon-Incorporated Silicon Oxide Fabricated by Preferential Oxidation of Silicon in Nano-Structured Si:C Layer

NASA Astrophysics Data System (ADS)

Vasin, Andriy V.; Ishikawa, Yukari; Shibata, Noriyoshi; Salonen, Jarno; Lehto, Vesa-Pekka

2007-05-01

A new approach to development of light-emitting SiO2:C layers on Si wafer is demonstrated. Carbon-incorporated silicon oxide was fabricated by three-step procedure: (1) formation of the porous silicon (por-Si) layer by ordinary anodization in HF:ethanol solution; (2) carbonization at 1000 °C in acetylene flow (formation of por-Si:C layer); (3) oxidation in the flow of moisturized argon at 800 °C (formation of SiO2:C layer). Resulting SiO2:C layer exhibited very strong and stable white photoluminescence at room temperature. It is shown that high reactivity of water vapor with nano-crystalline silicon and inertness with amorphous carbon play a key role in the formation of light-emitting SiO2:C layer.

Numerical simulation of tidal dispersion around a coastal headland

USGS Publications Warehouse

Signell, R.P.; Geyer, W. Rockwell; Cheng, Ralph T.

1990-01-01

Tidal flows around headlands can exhibit strong spatial gradients in the Eulerian currents, resulting in complex Lagrangian trajectories and dispersion of the vertically integrated flow. This typically occurs when the horizontal length scale of the headland is comparable to or smaller than the tidal excursion. The effects of these headlands on dispersion are investigated using a depthaveraged hydrodynamic model combined with a particle tracking model. The dispersion of patches of fluid is found to vary by more than an order of magnitude, depending both on position and tidal phase at the time of release. This is due to the infrequent interaction of material with the strongly sheared flow at the tip of the headland, where flow separation occurs during times of maximum tidal flow. Spreading of these patches over many tidal cycles is not Gaussian, but rather shows a patchy, streaky structure.

Disconnecting structure and dynamics in glassy thin films

PubMed Central

Sussman, Daniel M.; Cubuk, Ekin D.; Liu, Andrea J.

2017-01-01

Nanometrically thin glassy films depart strikingly from the behavior of their bulk counterparts. We investigate whether the dynamical differences between a bulk and thin film polymeric glass former can be understood by differences in local microscopic structure. Machine learning methods have shown that local structure can serve as the foundation for successful, predictive models of particle rearrangement dynamics in bulk systems. By contrast, in thin glassy films, we find that particles at the center of the film and those near the surface are structurally indistinguishable despite exhibiting very different dynamics. Next, we show that structure-independent processes, already present in bulk systems and demonstrably different from simple facilitated dynamics, are crucial for understanding glassy dynamics in thin films. Our analysis suggests a picture of glassy dynamics in which two dynamical processes coexist, with relative strengths that depend on the distance from an interface. One of these processes depends on local structure and is unchanged throughout most of the film, while the other is purely Arrhenius, does not depend on local structure, and is strongly enhanced near the free surface of a film. PMID:28928147

Crystal growth and electronic structure of low-temperature phase SrMgF{sub 4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Atuchin, Victor V.; Functional Electronics Laboratory, Tomsk State University, Tomsk 634050; Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk 630090

2016-04-15

Using the vertical Bridgman method, the single crystal of low temperature phase SrMgF{sub 4} is obtained. The crystal is in a very good optical quality with the size of 10×7×5 mm{sup 3}. Detailed photoemission spectra of the element core levels are determined by a monochromatic AlKa (1486.6 eV) X-ray source. Moreover, the first-principles calculations are performed to investigate the electronic structure of SrMgF{sub 4}. A good agreement between experimental and calculated results is achieved. It is demonstrated that almost all the electronic orbitals are strongly localized and the hybridization with the others is very small, but the Mg–F bonds covalencymore » is relatively stronger than that of Sr–F bonds. - Graphical abstract: Large size of low-temperature phase SrMgF{sub 4} crystal was obtained (right) and its electronic structure was investigated by X-ray photoelectron spectroscopy and first-principles calculation (left). - Highlights: • Large size single crystal of low-temperature phase SrMgF{sub 4} is obtained. • Electronic structure of SrMgF{sub 4} is measured by X-ray photoelectron spectroscopy. • Partial densities of states are determined by first-principles calculation. • Good agreement between experimental and calculated results is achieved. • Strong ionic characteristics of chemical bonds are exhibited in SrMgF{sub 4}.« less

Defect classification in sparsity-based structural health monitoring

NASA Astrophysics Data System (ADS)

Golato, Andrew; Ahmad, Fauzia; Santhanam, Sridhar; Amin, Moeness G.

2017-05-01

Guided waves have gained popularity in structural health monitoring (SHM) due to their ability to inspect large areas with little attenuation, while providing rich interactions with defects. For thin-walled structures, the propagating waves are Lamb waves, which are a complex but well understood type of guided waves. Recent works have cast the defect localization problem of Lamb wave based SHM within the sparse reconstruction framework. These methods make use of a linear model relating the measurements with the scene reflectivity under the assumption of point-like defects. However, most structural defects are not perfect points but tend to assume specific forms, such as surface cracks or internal cracks. Knowledge of the "type" of defects is useful in the assessment phase of SHM. In this paper, we present a dual purpose sparsity-based imaging scheme which, in addition to accurately localizing defects, properly classifies the defects present simultaneously. The proposed approach takes advantage of the bias exhibited by certain types of defects toward a specific Lamb wave mode. For example, some defects strongly interact with the anti-symmetric modes, while others strongly interact with the symmetric modes. We build model based dictionaries for the fundamental symmetric and anti-symmetric wave modes, which are then utilized in unison to properly localize and classify the defects present. Simulated data of surface and internal defects in a thin Aluminum plate are used to validate the proposed scheme.

Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

PubMed

West, Aaron C; Duchimaza-Heredia, Juan J; Gordon, Mark S; Ruedenberg, Klaus

2017-11-22

The quasi-atomic analysis of ab initio electronic wave functions in full valence spaces, which was developed in preceding papers, yields oriented quasi-atomic orbitals in terms of which the ab initio molecular wave function and energy can be expressed. These oriented quasi-atomic orbitals are the rigorous ab initio counterparts to the conceptual bond forming atomic hybrid orbitals of qualitative chemical reasoning. In the present work, the quasi-atomic orbitals are identified as bonding orbitals, lone pair orbitals, radical orbitals, vacant orbitals and orbitals with intermediate character. A program determines the bonding characteristics of all quasi-atomic orbitals in a molecule on the basis of their occupations, bond orders, kinetic bond orders, hybridizations and local symmetries. These data are collected in a record and provide the information for a comprehensive understanding of the synergism that generates the bonding structure that holds the molecule together. Applications to a series of molecules exhibit the complete bonding structures that are embedded in their ab initio wave functions. For the strong bonds in a molecule, the quasi-atomic orbitals provide quantitative ab initio amplifications of the Lewis dot symbols. Beyond characterizing strong bonds, the quasi-atomic analysis also yields an understanding of the weak interactions, such as vicinal, hyperconjugative and radical stabilizations, which can make substantial contributions to the molecular bonding structure.

Structural characterization of phenolic compounds and antioxidant activity of the phenolic-rich fraction from defatted adlay (Coix lachryma-jobi L. var. ma-yuen Stapf) seed meal.

PubMed

Wang, Lifeng; Chen, Chao; Su, Anxiang; Zhang, Yiyi; Yuan, Jian; Ju, Xingrong

2016-04-01

The current study aims to investigate the antioxidant activities of various extracts from defatted adlay seed meal (DASM) based on the oxygen radical absorbance capacity (ORAC) assay, peroxyl radical scavenging capacity (PSC) assay and cellular antioxidant activity (CAA) assay. Of all the fractions, the n-butanol fraction exhibited the highest antioxidant activity, followed by crude acetone extract and aqueous fractions. Of the three sub-fractions obtained by Sephadex LH-20 chromatography, sub-fraction 3 possessed the highest antioxidant activity and total phenolic content. There was a strong positive correlation between the total phenolic content and the antioxidant activity. Based on HPLC-DAD-ESI-MS/MS analysis, the most abundant phenolic acid in sub-fraction 3 of DASM was ferulic acid at 67.28 mg/g, whereas the predominant flavonoid was rutin at 41.11 mg/g. Of the major individual compounds in sub-fraction 3, p-coumaric acid exhibited the highest ORAC values, and quercetin exhibited the highest PSC values and CAA values. Copyright © 2015 Elsevier Ltd. All rights reserved.

A rhodamine B-based fluorescent sensor toward highly selective mercury (II) ions detection.

PubMed

Jiao, Yang; Zhang, Lei; Zhou, Peng

2016-04-01

This work presented the design, syntheses and photophysical properties of a rhodamine B-based fluorescence probe, which exhibited a sensitive and selective recognition towards mercury (II). The chemosensor RA (Rhodamine- amide- derivative) contained a 5-aminoisophthalic acid diethyl ester and a rhodamine group, and the property of spirolactone of this chemosensor RA was detected by X-ray crystal structure analyses. Chemosensor RA afforded turn-on fluorescence enhancement and displayed high brightness for Hg(2+), which leaded to the opening of the spirolactone ring and consequently caused the appearance of strong absorption at visible range, moreover, the obvious and characteristic color changed from colorless to pink was observed. We envisioned that the chemosensor RA exhibited a considerable specificity with two mercury (II) ions which was attributed to the open of spirolactone over other interference metal ions. Copyright © 2015 Elsevier B.V. All rights reserved.

Synthesis and Anticancer Mechanism Investigation of Dual Hsp27 and Tubulin Inhibitors

PubMed Central

Zhong, Bo; Chennamaneni, Snigdha; Lama, Rati; Yi, Xin; Geldenhuys, Werner J.; Pink, John J.; Dowlati, Afshin; Xu, Yan; Zhou, Aimin; Su, Bin

2013-01-01

Heat shock protein 27 (Hsp27) is a chaperone protein, and its expression is increased in response to various stress stimuli including anticancer chemotherapy, which allows the cells to survive and causes drug resistance. We previously identified lead compounds that bound to Hsp27 and tubulin via proteomic approaches. Systematic ligand based optimization in the current study significantly increased the cell growth inhibition and apoptosis inducing activities of the compounds. Compared to the lead compounds, one of the new derivatives exhibited much better potency to inhibit tubulin polymerization but a decreased activity to inhibit Hsp27 chaperone function, suggesting that the structural modification dissected the dual targeting effects of the compound. The most potent compounds 20 and 22 exhibited strong cell proliferation inhibitory activities at subnanomolar concentration against 60 human cancer cell lines conducted by Developmental Therapeutic Program at the National Cancer Institute and represented promising candidates for anticancer drug development. PMID:23767669

Nanocolumnar coatings with selective behavior towards osteoblast and Staphylococcus aureus proliferation.

PubMed

Izquierdo-Barba, Isabel; García-Martín, José Miguel; Álvarez, Rafael; Palmero, Alberto; Esteban, Jaime; Pérez-Jorge, Concepción; Arcos, Daniel; Vallet-Regí, María

2015-03-01

Bacterial colonization and biofilm formation on orthopedic implants is one of the worst scenarios in orthopedic surgery, in terms of both patient prognosis and healthcare costs. Tailoring the surfaces of implants at the nanoscale to actively promote bone bonding while avoiding bacterial colonization represents an interesting challenge to achieving better clinical outcomes. Herein, a Ti6Al4V alloy of medical grade has been coated with Ti nanostructures employing the glancing angle deposition technique by magnetron sputtering. The resulting surfaces have a high density of nanocolumnar structures, which exhibit strongly impaired bacterial adhesion that inhibits biofilm formation, while osteoblasts exhibit good cell response with similar behavior to the initial substrates. These results are discussed on the basis of a "lotus leaf effect" induced by the surface nanostructures and the different sizes and biological characteristics of osteoblasts and Staphylococcus aureus. Copyright © 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Searching for Supersolidity in Ultracold Atomic Bose Condensates with Rashba Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Liao, Renyuan

2018-04-01

We developed a functional integral formulation for the stripe phase of spinor Bose-Einstein condensates with Rashba spin-orbit coupling. The excitation spectrum is found to exhibit double gapless band structures, identified to be two Goldstone modes resulting from spontaneously broken internal gauge symmetry and translational invariance symmetry. The sound velocities display anisotropic behavior with the lower branch vanishing in the direction perpendicular to the stripe in the x -y plane. At the transition point between the plane-wave phase and the stripe phase, physical quantities such as fluctuation correction to the ground-state energy and quantum depletion of the condensates exhibit discontinuity, characteristic of the first-order phase transition. Despite strong quantum fluctuations induced by Rashba spin-orbit coupling, we show that the supersolid phase is stable against quantum depletion. Finally, we extend our formulation to finite temperatures to account for interactions between excitations.

Large magnetization and high Curie temperature in highly disordered nanoscale Fe2CrAl thin films

NASA Astrophysics Data System (ADS)

Dulal, Rajendra P.; Dahal, Bishnu R.; Forbes, Andrew; Pegg, Ian L.; Philip, John

2017-02-01

We have successfully grown nanoscale Fe2CrAl thin films on polished Si/SiO2 substrates using an ultra-high vacuum deposition with a base pressure of 9×10-10 Torr. The thickness of thin films ranges from 30 to 100 nm. These films exhibit cubic crystal structure with lattice disorder and display ferromagnetic behavior. The Curie temperature is greater than 400 K, which is much higher than that reported for bulk Fe2CrAl. The magnetic moments of the films varies from 2.5 to 2.8 μB per formula unit, which is larger than the reported bulk values. Thus, the disordered nanoscale Fe2CrAl films exhibit strong Fe-Fe exchange interactions through Fe-Cr-Fe and Fe-Al-Fe layers, resulting in both a large magnetization and a high Curie temperature.

Two-dimensional vibrational spectroscopy of the amide I band of crystalline acetanilide: Fermi resonance, conformational substates, or vibrational self-trapping?

NASA Astrophysics Data System (ADS)

Edler, J.; Hamm, P.

2003-08-01

Two-dimensional infrared (2D-IR) spectroscopy is applied to investigate acetanilide, a molecular crystal consisting of quasi-one-dimensional hydrogen bonded peptide units. The amide-I band exhibits a double peak structure, which has been attributed to different mechanisms including vibrational self-trapping, a Fermi resonance, or the existence of two conformational substates. The 2D-IR spectrum of crystalline acetanilide is compared with that of two different molecular systems: (i) benzoylchloride, which exhibits a strong symmetric Fermi resonance and (ii) N-methylacetamide dissolved in methanol which occurs in two spectroscopically distinguishable conformations. Both 2D-IR spectra differ significantly from that of crystalline acetanilide, proving that these two alternative mechanisms cannot account for the anomalous spectroscopy of crystalline acetanilide. On the other hand, vibrational self-trapping of the amide-I band can naturally explain the 2D-IR response.

Valence-band and core-level photoemission study of single-crystal Bi2CaSr2Cu2O8 superconductors

NASA Astrophysics Data System (ADS)

Shen, Z.-X.; Lindberg, P. A. P.; Wells, B. O.; Mitzi, D. B.; Lindau, I.; Spicer, W. E.; Kapitulnik, A.

1988-12-01

High-quality single crystals of Bi2CaSr2Cu2O8 superconductors have been prepared and cleaved in ultrahigh vacuum. Low-energy electron diffraction measurements show that the surface structure is consistent with the bulk crystal structure. Ultraviolet photoemission and x-ray photoemission experiments were performed on these well-characterized sample surfaces. The valence-band and the core-level spectra obtained from the single-crystal surfaces are in agreement with spectra recorded from polycrystalline samples, justifying earlier results from polycrystalline samples. Cu satellites are observed both in the valence band and Cu 2p core level, signaling the strong correlation among the Cu 3d electrons. The O 1s core-level data exhibit a sharp, single peak at 529-eV binding energy without any clear satellite structures.

Analysis and application of ERTS-1 data for regional geological mapping

NASA Technical Reports Server (NTRS)

Gold, D. P.; Parizek, R. R.; Alexander, S. A.

1973-01-01

Combined visual and digital techniques of analysing ERTS-1 data for geologic information have been tried on selected areas in Pennsylvania. The major physiolographic and structural provinces show up well. Supervised mapping, following the imaged expression of known geologic features on ERTS band 5 enlargements (1:250,000) of parts of eastern Pennsylvania, delimited the Diabase Sills and the Precambrian rocks of the Reading Prong with remarkable accuracy. From unsupervised mapping, transgressive linear features are apparent in unexpected density, and exhibit strong control over river valley and stream channel directions. They are unaffected by bedrock type, age, or primary structural boundaries, which suggests they are either rejuvenated basement joint directions on different scales, or they are a recently impressed structure possibly associated with a drifting North American plate. With ground mapping and underflight data, 6 scales of linear features have been recognized.

Hepatoprotective amide constituents from the fruit of Piper chaba: Structural requirements, mode of action, and new amides.

PubMed

Matsuda, Hisashi; Ninomiya, Kiyofumi; Morikawa, Toshio; Yasuda, Daisuke; Yamaguchi, Itadaki; Yoshikawa, Masayuki

2009-10-15

The 80% aqueous acetone extract from the fruit of Piper chaba (Piperaceae) was found to have hepatoprotective effects on D-galactosamine (D-GalN)/lipopolysaccharide-induced liver injury in mice. From the ethyl acetate-soluble fraction, three new amides, piperchabamides E, G, and H, 33 amides, and four aromatic constituents were isolated. Among the isolates, several amide constituents inhibited D-GalN/tumor necrosis factor-alpha (TNF-alpha)-induced death of hepatocytes, and the following structural requirements were suggested: (i) the amide moiety is essential for potent activity; and (ii) the 1,9-decadiene structure between the benzene ring and the amide moiety tended to enhance the activity. Moreover, a principal constituent, piperine, exhibited strong in vivo hepatoprotective effects at doses of 5 and 10 mg/kg, po and its mode of action was suggested to depend on the reduced sensitivity of hepatocytes to TNF-alpha.

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.

Formation of structural steady states in lamellar/sponge phase-separating fluids under shear flow

NASA Astrophysics Data System (ADS)

Panizza, P.; Courbin, L.; Cristobal, G.; Rouch, J.; Narayanan, T.

2003-05-01

We investigate the effect of shear flow on a lamellar-sponge phase-separating fluid when subjected to shear flow. We show the existence of two different steady states (droplets and ribbons structures) whose nature does not depend on the way to reach the two-phase unstable region of the phase diagram (temperature quench or stirring). The transition between ribbons and droplets is shear thickening and its nature strongly depends on what dynamical variable is imposed. If the stress is fixed, flow visualization shows the existence of shear bands at the transition, characteristic of coexistence in the cell between ribbons and droplets. In this shear-banding region, the viscosity oscillates. When the shear rate is fixed, no shear bands are observed. Instead, the transition exhibits a hysteretic behavior leading to a structural bi-stability of the phase-separating fluid under flow.

Multifunctional, supramolecular, continuous artificial nacre fibres

NASA Astrophysics Data System (ADS)

Hu, Xiaozhen; Xu, Zhen; Gao, Chao

2012-10-01

Nature has created amazing materials during the process of evolution, inspiring scientists to studiously mimic them. Nacre is of particular interest, and it has been studied for more than half-century for its strong, stiff, and tough attributes resulting from the recognized ``brick-and-mortar'' (B&M) layered structure comprised of inorganic aragonite platelets and biomacromolecules. The past two decades have witnessed great advances in nacre-mimetic composites, but they are solely limited in films with finite size (centimetre-scale). To realize the adream target of continuous nacre-mimics with perfect structures is still a great challenge unresolved. Here, we present a simple and scalable strategy to produce bio-mimic continuous fibres with B&M structures of alternating graphene sheets and hyperbranched polyglycerol (HPG) binders via wet-spinning assembly technology. The resulting macroscopic supramolecular fibres exhibit excellent mechanical properties comparable or even superior to nacre and bone, and possess fine electrical conductivity and outstanding corrosion-resistance.

Crystallization-induced emission enhancement: A novel fluorescent Au-Ag bimetallic nanocluster with precise atomic structure

PubMed Central

Chen, Tao; Yang, Sha; Chai, Jinsong; Song, Yongbo; Fan, Jiqiang; Rao, Bo; Sheng, Hongting; Yu, Haizhu; Zhu, Manzhou

2017-01-01

We report the first noble metal nanocluster with a formula of Au4Ag13(DPPM)3(SR)9 exhibiting crystallization-induced emission enhancement (CIEE), where DPPM denotes bis(diphenylphosphino)methane and HSR denotes 2,5-dimethylbenzenethiol. The precise atomic structure is determined by x-ray crystallography. The crystalline state of Au4Ag13 shows strong luminescence at 695 nm, in striking contrast to the weak emission of the amorphous state and hardly any emission in solution phase. The structural analysis and the density functional theory calculations imply that the compact C–H⋯π interactions significantly restrict the intramolecular rotations and vibrations and thus considerably enhance the radiative transitions in the crystalline state. Because the noncovalent interactions can be easily modulated via varying the chemical environments, the CIEE phenomenon might represent a general strategy to amplify the fluorescence from weakly (or even non-) emissive nanoclusters. PMID:28835926

DXS10011: studies on structure, allele distribution in three populations and genetic linkage to further q-telomeric chromosome X markers.

PubMed

Hering, Sandra; Brundirs, Nicola; Kuhlisch, Eberhard; Edelmann, Jeanett; Plate, Ines; Benecke, Mark; Van, Pham Hung; Michael, Matthias; Szibor, Reinhard

2004-12-01

The hypervariable tetranucleotide STR polymorphism DXS10011 is a powerful marker for forensic purposes. Investigation of this STR led to an allele nomenclature which is in consensus with the ISFG recommendations. DXS10011 is located at Xq28 and genetically closely linked to DXS7423 and DXS8377 but is unlinked to HPRTB and more distant X-chromosomal STRs. DXS10011 is a very complex marker exhibiting some structural variants within alleles of identical length. Two types of repeat structure (regular and inter-alleles) are known and described as types A and B. Two SNPs which are in strong linkage disequilibrium to the different sequence types were found in the repeat flanking region. The type A sequence consists of a long stretch of uninterrupted homogenous repeats which is highly susceptible to slippage mutation during male meiosis.

Temperature-independent fiber-Bragg-grating-based atmospheric pressure sensor

NASA Astrophysics Data System (ADS)

Zhang, Zhiguo; Shen, Chunyan; Li, Luming

2018-03-01

Atmospheric pressure is an important way to achieve a high degree of measurement for modern aircrafts, moreover, it is also an indispensable parameter in the meteorological telemetry system. With the development of society, people are increasingly concerned about the weather. Accurate and convenient atmospheric pressure parameters can provide strong support for meteorological analysis. However, electronic atmospheric pressure sensors currently in application suffer from several shortcomings. After an analysis and discussion, we propose an innovative structural design, in which a vacuum membrane box and a temperature-independent strain sensor based on an equal strength cantilever beam structure and fiber Bragg grating (FBG) sensors are used. We provide experimental verification of that the atmospheric pressure sensor device has the characteristics of a simple structure, lack of an external power supply, automatic temperature compensation, and high sensitivity. The sensor system has good sensitivity, which can be up to 100 nm/MPa, and repeatability. In addition, the device exhibits desired hysteresis.

Rapid fabrication of hierarchically structured supramolecular nanocomposite thin films in one minute

DOEpatents

Xu, Ting; Kao, Joseph

2016-11-08

Functional nanocomposites containing nanoparticles of different chemical compositions may exhibit new properties to meet demands for advanced technology. It is imperative to simultaneously achieve hierarchical structural control and to develop rapid, scalable fabrication to minimize degradation of nanoparticle properties and for compatibility with nanomanufacturing. The assembly kinetics of supramolecular nanocomposite in thin films is governed by the energetic cost arising from defects, the chain mobility, and the activation energy for inter-domain diffusion. By optimizing only one parameter, the solvent fraction in the film, the assembly kinetics can be precisely tailored to produce hierarchically structured thin films of supramolecular nanocomposites in approximately one minute. Moreover, the strong wavelength dependent optical anisotropy in the nanocomposite highlights their potential applications for light manipulation and information transmission. The present invention opens a new avenue in designing manufacture-friendly continuous processing for the fabrication of functional nanocomposite thin films.

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

DOE PAGES

Snyder, Benjamin E. R.; Bottger, Lars H.; Bols, Max L.; ...

2018-04-02

Iron-containing zeolites exhibit unprecedented reactivity in the low-temperature hydroxylation of methane to form methanol. Reactivity occurs at a mononuclear ferrous active site, α-Fe(II), that is activated by N 2O to form the reactive intermediate α-O. This has been defined as an Fe(IV)=O species. Using nuclear resonance vibrational spectroscopy coupled to X-ray absorption spectroscopy, we probe the bonding interaction between the iron center, its zeolite lattice-derived ligands, and the reactive oxygen. α-O is found to contain an unusually strong Fe(IV)=O bond resulting from a constrained coordination geometry enforced by the zeolite lattice. As a result, density functional theory calculations clarify howmore » the experimentally determined geometric structure of the active site leads to an electronic structure that is highly activated to perform H-atom abstraction.« less

Programmable Bidirectional Folding of Metallic Thin Films for 3D Chiral Optical Antennas.

PubMed

Mao, Yifei; Zheng, Yun; Li, Can; Guo, Lin; Pan, Yini; Zhu, Rui; Xu, Jun; Zhang, Weihua; Wu, Wengang

2017-05-01

3D structures with characteristic lengths ranging from nanometer to micrometer scale often exhibit extraordinary optical properties, and have been becoming an extensively explored field for building new generation nanophotonic devices. Albeit a few methods have been developed for fabricating 3D optical structures, constructing 3D structures with nanometer accuracy, diversified materials, and perfect morphology is an extremely challenging task. This study presents a general 3D nanofabrication technique, the focused ion beam stress induced deformation process, which allows a programmable and accurate bidirectional folding (-70°-+90°) of various metal and dielectric thin films. Using this method, 3D helical optical antennas with different handedness, improved surface smoothness, and tunable geometries are fabricated, and the strong optical rotation effects of single helical antennas are demonstrated. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Snyder, Benjamin E. R.; Bottger, Lars H.; Bols, Max L.

Iron-containing zeolites exhibit unprecedented reactivity in the low-temperature hydroxylation of methane to form methanol. Reactivity occurs at a mononuclear ferrous active site, α-Fe(II), that is activated by N 2O to form the reactive intermediate α-O. This has been defined as an Fe(IV)=O species. Using nuclear resonance vibrational spectroscopy coupled to X-ray absorption spectroscopy, we probe the bonding interaction between the iron center, its zeolite lattice-derived ligands, and the reactive oxygen. α-O is found to contain an unusually strong Fe(IV)=O bond resulting from a constrained coordination geometry enforced by the zeolite lattice. As a result, density functional theory calculations clarify howmore » the experimentally determined geometric structure of the active site leads to an electronic structure that is highly activated to perform H-atom abstraction.« less

Coarse graining of NN inelastic interactions up to 3 GeV: Repulsive versus structural core

NASA Astrophysics Data System (ADS)

Fernández-Soler, P.; Ruiz Arriola, E.

2017-07-01

The repulsive short-distance core is one of the main paradigms of nuclear physics which even seems confirmed by QCD lattice calculations. On the other hand nuclear potentials at short distances are motivated by high energy behavior where inelasticities play an important role. We analyze NN interactions up to 3 GeV in terms of simple coarse grained complex and energy dependent interactions. We discuss two possible and conflicting scenarios which share the common feature of a vanishing wave function at the core location in the particular case of S waves. We find that the optical potential with a repulsive core exhibits a strong energy dependence whereas the optical potential with the structural core is characterized by a rather adiabatic energy dependence which allows one to treat inelasticity perturbatively. We discuss the possible implications for nuclear structure calculations of both alternatives.

Structural, electronic and vibrational properties of few-layer 2H-and 1T-TaSe 2

DOE PAGES

Yan, Jia -An; Dela Cruz, Mack A.; Cook, Brandon G.; ...

2015-11-16

Two-dimensional metallic transition metal dichalcogenides (TMDs) are of interest for studying phenomena such as charge-density wave (CDW) and superconductivity. Few-layer tantalum diselenides (TaSe 2) are typical metallic TMDs exhibiting rich CDW phase transitions. However, a description of the structural, electronic and vibrational properties for different crystal phases and stacking configurations, essential for interpretation of experiments, is lacking. We present first principles calculations of structural phase energetics, band dispersion near the Fermi level, phonon properties and vibrational modes at the Brillouin zone center for different layer numbers, crystal phases and stacking geometries. Evolution of the Fermi surfaces as well as themore » phonon dispersions as a function of layer number reveals dramatic dimensionality effects in this CDW material. Lastly, our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra.« less

Structural and Dynamical Details of Biotin

NASA Astrophysics Data System (ADS)

Korter, Timothy; Dunmire, David; Romero, Danilo; Middleton, Chris; Jenkins, Tim; Hudson, Bruce; Hight Walker, Angela

2003-03-01

Biotin, one of the B vitamins, is a key cofactor of enzymes that transfer units of CO2. Chemically linked to a lysine residue via its carboxylic acid side chain, biotin exhibits incredible flexibility when performing its intraprotein transport role. Not only does Biotin play a critical role in gluconeogenesis, it also is commonly used throughout biotechnology research due to its strong binding affinity for attachment, tethering and labeling chemistries. Therefore, a detailed probe of the structure and dynamics of biotin is important both metabolically and to aid further research. Here, we used several vibrational techniques, THz, IR, Raman and Inelastic Neutron Scattering, to gain a comprehensive understanding of biotin's structure, flexibility and dynamics. Specifically our interests are in hydrogen bonding interactions, torsional vibrations, and conformational changes with varying environments, which frequently lie in the far-infrared region of the spectrum below 200 cm-1. Interpretation and comparison of our multi-technique data are guided by high-level ab initio calculations.

Surface and magnetic characteristics of Ni-Mn-Ga/Si (100) thin film

NASA Astrophysics Data System (ADS)

Kumar, S. Vinodh; Raja, M. Manivel; Pandi, R. Senthur; Pandyan, R. Kodi; Mahendran, M.

2016-05-01

Polycrystalline Ni-Mn-Ga thin films have been deposited on Si (100) substrate with different film thickness. The influence of film thickness on the phase structure and magnetic domain of the films has been examined by scanning electron microscope, atomic force microscopy and magnetic force microscopy. Analysis of structural parameters indicates that the film at lower thickness exhibits the coexistence of both austenite and martensite phase, whereas at higher thickness L12 cubic non magnetic phase is noticed. The grains size and the surface roughness increase along with the film thickness and attain the maximum of 45 nm and 34.96 nm, respectively. At lower film thickness, the magnetic stripe domain is found like maze pattern with dark and bright images, while at higher thickness the absence of stripe domains is observed. The magnetic results reveal that the films strongly depend on their phase structure and microstructure which influence by the film thickness.

Simultaneous Bistability of a Qubit and Resonator in Circuit Quantum Electrodynamics

NASA Astrophysics Data System (ADS)

Mavrogordatos, Th. K.; Tancredi, G.; Elliott, M.; Peterer, M. J.; Patterson, A.; Rahamim, J.; Leek, P. J.; Ginossar, E.; Szymańska, M. H.

2017-01-01

We explore the joint activated dynamics exhibited by two quantum degrees of freedom: a cavity mode oscillator which is strongly coupled to a superconducting qubit in the strongly coherently driven dispersive regime. Dynamical simulations and complementary measurements show a range of parameters where both the cavity and the qubit exhibit sudden simultaneous switching between two metastable states. This manifests in ensemble averaged amplitudes of both the cavity and qubit exhibiting a partial coherent cancellation. Transmission measurements of driven microwave cavities coupled to transmon qubits show detailed features which agree with the theory in the regime of simultaneous switching.

Glycerol-bonded 3C-SiC nanocrystal solid films exhibiting broad and stable violet to blue-green emission.

PubMed

Wang, J; Xiong, S J; Wu, X L; Li, T H; Chu, Paul K

2010-04-14

We have produced glycerol-bonded 3C-SiC nanocrystal (NC) films, which when excited by photons of different wavelengths, produce strong and tunable violet to blue-green (360-540 nm) emission as a result of the quantum confinement effects rendered by the 3C-SiC NCs. The emission is so intense that the emission spots are visible to the naked eyes. The light emission is very stable and even after storing in air for more than six months, no intensity degradation can be observed. X-ray photoelectron spectroscopy and absorption fine structure measurements indicate that the Si-terminated NC surfaces are completely bonded to glycerol molecules. Calculations of geometry optimization and electron structures based on the density functional theory for 3C-SiC NCs with attached glycerol molecules show that these molecules are bonded on the NCs causing strong surface structural change, while the isolated levels in the conduction band of the bare 3C-SiC NCs are replaced with quasi-continuous bands that provide continuous tunability of the emitted light by changing the frequencies of exciting laser. As an application, we demonstrate the potential of using 3C-SiC NCs to fabricate full-color emitting solid films by incorporating porous silicon.

Microstructure and ferroelectricity of BaTiO3 thin films on Si for integrated photonics

NASA Astrophysics Data System (ADS)

Kormondy, Kristy J.; Popoff, Youri; Sousa, Marilyne; Eltes, Felix; Caimi, Daniele; Rossell, Marta D.; Fiebig, Manfred; Hoffmann, Patrik; Marchiori, Chiara; Reinke, Michael; Trassin, Morgan; Demkov, Alexander A.; Fompeyrine, Jean; Abe, Stefan

2017-02-01

Significant progress has been made in integrating novel materials into silicon photonic structures in order to extend the functionality of photonic circuits. One of these promising optical materials is BaTiO3 or barium titanate (BTO) that exhibits a very large Pockels coefficient as required for high-speed light modulators. However, all previous demonstrations show a noticable reduction of the Pockels effect in BTO thin films deposited on silicon substrates compared to BTO bulk crystals. Here, we report on the strong dependence of the Pockels effect in BTO thin films on their microstructure, and provide guidelines on how to engineer thin films with strong electro-optic response. We employ several deposition methods such as molecular beam epitaxy and chemical vapor deposition to realize BTO thin films with different morphology and crystalline structure. While a linear electro-optic response is present even in porous, polycrystalline BTO thin films with an effective Pockels coefficient r eff = 6 pm V-1, it is maximized for dense, tetragonal, epitaxial BTO films (r eff = 140 pm V-1). By identifying the key structural predictors of electro-optic response in BTO/Si, we provide a roadmap to fully exploit the linear electro-optic effect in novel hybrid oxide/semiconductor nanophotonic devices.

Highly (001) oriented L1{sub 0}-CoPt/TiN multilayer films on glass substrates with perpendicular magnetic anisotropy

DOE Office of Scientific and Technical Information (OSTI.GOV)

An, Hongyu; Sannomiya, Takumi; Muraishi, Shinji

2015-03-15

To obtain strong perpendicular magnetic anisotropy (PMA) based on L1{sub 0} structure for magnetic storage devices, costly single crystalline substrates are generally required to achieve (001) texture. Recently, various studies also have focused on depositing different kinds of seed layers on glass or other amorphous substrates to promote (001) preferred orientation of L1{sub 0} CoPt and FePt. TiN is a very promising seed layer material because of its cubic crystalline structure (similar to MgO) and excellent diffusion barring property even at high temperatures. In the present work, highly (001) oriented L1{sub 0}-CoPt/TiN multilayer films have been successfully deposited on glassmore » substrates. After annealing at 700 °C, the film exhibits PMA, and a strong (001) peak is detected from the x-ray diffraction profiles, indicating the ordering transformation of CoPt layers from fcc (A1) to L1{sub 0} structure. It also is found that alternate deposition of cubic TiN and CoPt effectively improves the crystallinity and (001) preferred orientation of CoPt layers. This effect is verified by the substantial enhancement of (001) reflection and PMA with increasing the period number of the multilayer films.« less

Frustration of square cupola in Sr(TiO)Cu4(PO4)4

NASA Astrophysics Data System (ADS)

Islam, S. S.; Ranjith, K. M.; Baenitz, M.; Skourski, Y.; Tsirlin, A. A.; Nath, R.

2018-05-01

The structural and magnetic properties of the square-cupola antiferromagnet Sr (TiO ) Cu4(PO4)4 are investigated via x-ray diffraction, magnetization, heat capacity, and 31P nuclear magnetic resonance experiments on polycrystalline samples, as well as density-functional band-structure calculations. The temperature-dependent unit-cell volume could be described well using the Debye approximation with a Debye temperature of θD≃ 550 K. Magnetic response reveals a pronounced two-dimensionality with a magnetic long-range order below TN≃6.2 K. High-field magnetization exhibits a kink at about 1 /3 of the saturation magnetization. Asymmetric 31P NMR spectra clearly suggest strong in-plane anisotropy in the magnetic susceptibility, as anticipated from the crystal structure. From the 31P NMR shift versus bulk susceptibility plot, the isotropic and axial parts of the hyperfine coupling between the 31P nuclei and the Cu2 + spins are calculated to be Ahfiso≃6539 and Ahfax≃952 Oe/μB, respectively. The low-temperature and low-field 31P NMR spectra indicate a commensurate antiferromagnetic ordering. The frustrated nature of the compound is inferred from the temperature-dependent 31P NMR spin-lattice relaxation rate and confirmed by our microscopic analysis, which reveals strong frustration of the square cupola by next-nearest-neighbor exchange couplings.

A fresh look at the wolf-pack theory of companion-animal dog social behavior.

PubMed

van Kerkhove, Wendy

2004-01-01

A popular perspective on the social behavior of dogs in multiple-dog households sees the dogs' behavior as reflecting the sociobiological laws of the rigidly structured dominance hierarchy that has been described for wolf packs. This view suggests that aggression problems among dogs are natural expressions of conflict that arise whenever dominance status is in contention. One recommended solution has been for the owner to endorse and enforce a particular dominance hierarchy because, on the wolf pack model, aggression is minimized when the structure of the hierarchy is clear, strong, and stable. This article questions the validity of this perspective on 2 principal grounds. First, because it does not seem to occur in the wild, this article suggests the strong dominance hierarchy that has been described for wolves may be a by-product of captivity. If true, it implies that social behavior--even in wolves--may be a product more of environmental circumstances and contingencies than an instinctive directive. Second, because feral dogs do not exhibit the classic wolf-pack structure, the validity of the canid, social dominance hierarchy again comes into question. This article suggests that behavioral learning theory offers another perspective regarding the behavior of dogs and wolves in the wild or in captivity and offers an effective intervention for aggression problems.

Probing the Structures and Electronic Properties of Dual-Phosphorus-Doped Gold Cluster Anions (AunP-2, n = 1–8): A Density functional Theory Investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Kang-Ming; Huang, Teng; Liu, Yi-Rong

2015-07-29

The geometries of gold clusters doped with two phosphorus atoms, (AunP-2, n = 1–8) were investigated using density functional theory (DFT) methods. Various two-dimensional (2D) and three-dimensional (3D) structures of the doped clusters were studied. The results indicate that the structures of dual-phosphorus-doped gold clusters exhibit large differences from those of pure gold clusters with small cluster sizes. In our study, as for Au6P-2, two cis–trans isomers were found. The global minimum of Au8P-2 presents a similar configuration to that of Au-20, a pyramid-shaped unit, and the potential novel optical and catalytic properties of this structure warrant further attention. Themore » higher stability of AunP-2 clusters relative to Au-n+2 (n = 1–8) clusters was verified based on various energy parameters, and the results indicate that the phosphorus atom can improve the stabilities of the gold clusters. We then explored the evolutionary path of (n = 1–8) clusters. We found that AunP-2 clusters exhibit the 2D–3D structural transition at n = 6, which is much clearer and faster than that of pure gold clusters and single-phosphorus-doped clusters. The electronic properties of AunP-2 (n = 1–8) were then investigated. The photoelectron spectra provide additional fundamental information on the structures and molecular orbitals shed light on the evolution of AunP-2 (n = 1–8). Natural bond orbital (NBO) described the charge distribution in stabilizing structures and revealed the strong relativistic effects of the gold atoms.« less

Electronic Properties of Cyclacenes from TAO-DFT

PubMed Central

Wu, Chun-Shian; Lee, Pei-Yin; Chai, Jeng-Da

2016-01-01

Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized von Neumann entropy, active orbital occupation numbers, and real-space representation of active orbitals) of cyclacenes with n fused benzene rings (n = 4–100) has posed a great challenge to traditional electronic structure methods. To meet the challenge, we study these properties using our newly developed thermally-assisted-occupation density functional theory (TAO-DFT), a very efficient method for the study of large systems with strong static correlation effects. Besides, to examine the role of cyclic topology, the electronic properties of cyclacenes are also compared with those of acenes. Similar to acenes, the ground states of cyclacenes are singlets for all the cases studied. In contrast to acenes, the electronic properties of cyclacenes, however, exhibit oscillatory behavior (for n ≤ 30) in the approach to the corresponding properties of acenes with increasing number of benzene rings. On the basis of the calculated orbitals and their occupation numbers, the larger cyclacenes are shown to exhibit increasing polyradical character in their ground states, with the active orbitals being mainly localized at the peripheral carbon atoms. PMID:27853249

Airborne ultrafine particles in a naturally ventilated metro station: Dominant sources and mixing state determined by particle size distribution and volatility measurements.

PubMed

Mendes, Luís; Gini, Maria I; Biskos, George; Colbeck, Ian; Eleftheriadis, Konstantinos

2018-08-01

Ultrafine particle number concentrations and size distributions were measured on the platform of a metro station in Athens, Greece, and compared with those recorded at an urban background station. The volatility of the sampled particles was measured in parallel, providing further insights on the mixing state and composition of the sampled particles. Particle concentration exhibited a mean value of 1.2 × 10 4 # cm -3 and showed a weak correlation with train passage frequency, but exhibited a strong correlation with urban background particle concentrations. The size distribution appears to be strongly influenced by outdoor conditions, such as the morning traffic rush hour and new particle formation events observed at noon. The aerosol in the metro was externally mixed throughout the day, with particle populations being identified (1) as fully refractory particles being more dominant during the morning traffic rush hours, (2) as core-shell structure particles having a non-volatile core coated with volatile material, and (3) fully volatile particles. The evolution of particle volatility and size throughout the day provide additional support that most nanoparticles in the metro station originate from outdoor urban air. Copyright © 2018 Elsevier Ltd. All rights reserved.

Label free detection of phospholipids by infrared absorption spectroscopy

NASA Astrophysics Data System (ADS)

Ahmed, Tahsin; Foster, Erick; Vigil, Genevieve; Khan, Aamir A.; Bohn, Paul; Howard, Scott S.

2014-08-01

We present our study on compact, label-free dissolved lipid sensing by combining capillary electrophoresis separation in a PDMS microfluidic chip online with mid-infrared (MIR) absorption spectroscopy for biomarker detection. On-chip capillary electrophoresis is used to separate the biomarkers without introducing any extrinsic contrast agent, which reduces both cost and complexity. The label free biomarker detection could be done by interrogating separated biomarkers in the channel by MIR absorption spectroscopy. Phospholipids biomarkers of degenerative neurological, kidney, and bone diseases are detectable using this label free technique. These phospholipids exhibit strong absorption resonances in the MIR and are present in biofluids including urine, blood plasma, and cerebrospinal fluid. MIR spectroscopy of a 12-carbon chain phosphatidic acid (PA) (1,2-dilauroyl-snglycero- 3-phosphate (sodium salt)) dissolved in N-methylformamide, exhibits a strong amide peak near wavenumber 1660 cm-1 (wavelength 6 μm), arising from the phosphate headgroup vibrations within a low-loss window of the solvent. PA has a similar structure to many important phospholipids molecules like phosphatidylcholine (PC), phosphatidylinositol (PI), phosphatidylethanolamine (PE), phosphatidylglycerol (PG), and phosphatidylserine (PS), making it an ideal molecule for initial proof-of-concept studies. This newly proposed detection technique can lead us to minimal sample preparation and is capable of identifying several biomarkers from the same sample simultaneously.

Growth mindset tempers the effects of poverty on academic achievement

PubMed Central

Claro, Susana; Paunesku, David; Dweck, Carol S.

2016-01-01

Two largely separate bodies of empirical research have shown that academic achievement is influenced by structural factors, such as socioeconomic background, and psychological factors, such as students’ beliefs about their abilities. In this research, we use a nationwide sample of high school students from Chile to investigate how these factors interact on a systemic level. Confirming prior research, we find that family income is a strong predictor of achievement. Extending prior research, we find that a growth mindset (the belief that intelligence is not fixed and can be developed) is a comparably strong predictor of achievement and that it exhibits a positive relationship with achievement across all of the socioeconomic strata in the country. Furthermore, we find that students from lower-income families were less likely to hold a growth mindset than their wealthier peers, but those who did hold a growth mindset were appreciably buffered against the deleterious effects of poverty on achievement: students in the lowest 10th percentile of family income who exhibited a growth mindset showed academic performance as high as that of fixed mindset students from the 80th income percentile. These results suggest that students’ mindsets may temper or exacerbate the effects of economic disadvantage on a systemic level. PMID:27432947

ClotChip: A Microfluidic Dielectric Sensor for Point-of-Care Assessment of Hemostasis.

PubMed

Maji, Debnath; Suster, Michael A; Kucukal, Erdem; Sekhon, Ujjal D S; Gupta, Anirban Sen; Gurkan, Umut A; Stavrou, Evi X; Mohseni, Pedram

2017-12-01

This paper describes the design, fabrication, and testing of a microfluidic sensor for dielectric spectroscopy of human whole blood during coagulation. The sensor, termed ClotChip, employs a three-dimensional, parallel-plate, capacitive sensing structure with a floating electrode integrated into a microfluidic channel. Interfaced with an impedance analyzer, the ClotChip measures the complex relative dielectric permittivity, ϵ r , of human whole blood in the frequency range of 40 Hz to 100 MHz. The temporal variation in the real part of the blood dielectric permittivity at 1 MHz features a time to reach a permittivity peak, , as well as a maximum change in permittivity after the peak, , as two distinct parameters of ClotChip readout. The ClotChip performance was benchmarked against rotational thromboelastometry (ROTEM) to evaluate the clinical utility of its readout parameters in capturing the clotting dynamics arising from coagulation factors and platelet activity. exhibited a very strong positive correlation ( r = 0.99, p < 0.0001) with the ROTEM clotting time parameter, whereas exhibited a strong positive correlation (r = 0.85,  p < 0.001) with the ROTEM maximum clot firmness parameter. This paper demonstrates the ClotChip potential as a point-of-care platform to assess the complete hemostatic process using <10 μL of human whole blood.

Modeling long recovery early events (LOREs) produced by lightning-induced ionization of the nighttime upper mesosphere

NASA Astrophysics Data System (ADS)

Kotovsky, D. A.; Moore, R. C.

2017-07-01

We present results of a cylindrically symmetric, coupled electrodynamic, and photochemical model which simulates diffuse ionization of the middle atmosphere induced by strong lightning discharges (peak currents >150 kA). Scattering of subionospherically propagating, very low frequency radio waves is then evaluated using the Long-Wave Propagation Capability code. Some modeled sprite halos exhibit continued electron density growth up to timescales of seconds due to O- detachment, though it is not yet clear how this might relate to the slower onset durations (>20 ms) of some early VLF events. Modeled electron density enhancements in sprite halos, capable of strong VLF scattering, can persist for long periods of time (greater than hundreds of seconds) even at lower altitudes where their recovery is initially controlled by fast attachment processes. Consequently, our modeling results indicate that both typical recovery (20 to 240 s) and long recovery (LOREs, >300 s) VLF scattering events can be explained by scattering from conductivity changes associated with sprite halos. In contrast, modeled scattered fields resulting from elve-associated conductivity changes, though exhibiting long recovery times, are too weak to sufficiently explain typical LORE observations. Theoretical scattering from structured ionization events (e.g., sprites columns and gigantic jets) is not considered in this work.

Effect of Sorbitol Plasticizer on the Structure and Properties of Melt Processed Polyvinyl Alcohol Films.

PubMed

Tian, Huafeng; Liu, Di; Yao, Yuanyuan; Ma, Songbai; Zhang, Xing; Xiang, Aimin

2017-12-01

Poly (vinyl alcohol) (PVA) possesses wide applications as food packaging materials, but is difficult to melt process for its strong inter/intra hydrogen bonding. In this work, flexible PVA films with different content of sorbitol plasticizers were prepared by melt processing with the assistance of water. And the influence of sorbitol plasticizer content on the crystallinity, optical transparency, water-retaining capability, mechanical properties, thermal stability and oxygen and water permeability were investigated. The results indicated that sorbitol dramatically improved the melt processing ability of PVA. Sorbitol could interact with PVA to form strong hydrogen bonding interactions, which would decrease the original hydrogen bonding of the matrix, resulting in the decrease of crystallinity degrees. The glass transition, melting and crystallization peak temperatures decreased with the increase of sorbitol. All the films exhibited fine optical transparency. The water retaining capability were improved with the increase of sorbitol. Especially, an increase in elongation at break and decrease in Young's modulus and tensile strength were observed indicating good plasticizing effect of sorbitol on PVA films. In addition, the PVA films prepared in this work exhibited fine barrier properties against oxygen and water, suggesting wide application potential as packaging materials. © 2017 Institute of Food Technologists®.

ASCA observations of NGC 1068

NASA Technical Reports Server (NTRS)

Ueno, Shiro; Mushotzky, Richard F.; Koyama, Katsuji; Iwasawa, Kazushi; Awaki, Hisamitsu; Hayashi, Ichizo

1994-01-01

With the high sensitivity and spectral resolution of the Advanced Satellite for Cosmology and Astrophysics (ASCA) satellite, we have discovered strong emission lines from the H-like and/or He-like ions of Ne, Mg, Si, and S as well as Fe L and confirmed the complex structure of Fe K line emission in the Seyfert II galaxy NGC 1068. The continuum emission above 3 keV exhibits rather flat shape with no evidence of low energy absorption. The overall X-ray spectrum can be well explained with a model involving starburst activity plus an obscured active galactic nucleus.

Bubble and skyrmion crystals in frustrated magnets with easy-axis anisotropy

DOE PAGES

Hayami, Satoru; Lin, Shi-Zeng; Batista, Cristian D.

2016-05-12

We clarify the conditions for the emergence of multiple-Q structures out of lattice and easy-axis spin anisotropy in frustrated magnets. By considering magnets whose exchange interaction has multiple global minima in momentum space, we find that both types of anisotropy stabilize triple-Q orderings. Moderate anisotropy leads to a magnetic field-induced skyrmion crystal, which evolves into a bubble crystal for increasing spatial and spin anisotropy. Finally, the bubble crystal exhibits a quasi-continuous (devil’s staircase) temperature dependent ordering wave-vector, characteristic of the competition between frustrated exchange and strong easy-axis anisotropy.

A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water

NASA Astrophysics Data System (ADS)

Marshall, Bennett D.

2017-05-01

It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Equations of state developed from statistical mechanics typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects. In this paper, we extend a second order thermodynamic perturbation theory to correct for hydrogen bond cooperativity in 4 site water. We demonstrate that the theory predicts hydrogen bonding structure consistent spectroscopy, neutron diffraction, and molecular simulation data. Finally, we implement the approach into a general equation of state for water.

NiFeCo/Cu superlattices with high magnetoresistive sensitivity and weak hysteresis

NASA Astrophysics Data System (ADS)

Bannikova, N. S.; Milyaev, M. A.; Naumova, L. I.; Krinitsina, T. P.; Patrakov, E. I.; Proglyado, V. V.; Chernyshova, T. A.; Ustinov, V. V.

2016-10-01

The microstructure and the magetoresistive characteristics of [NiFeCo/Cu]8 superlattices prepared by magnetron sputtering with various thickness of the buffer NiFeCr layer and exhibiting a giant magnetoresistive effect have been studied. It has been found that these nanostructures are formed with a strong or weak hysteresis depending on the structure (bcc or fcc) formed in the NiFeCr buffer layer. The method of the substantial decrease in the hysteresis loop width of the magnetoresistance by using the composite Ta/NiFeCr buffer layer has been suggested.

Doping-dependent correlation effects in (Sr1-xLax) 3Ir2O7

NASA Astrophysics Data System (ADS)

Affeldt, Gregory; Hogan, Tom; Denlinger, Jonathan D.; Vishwanath, Ashvin; Wilson, Stephen D.; Lanzara, Alessandra

2018-03-01

We have measured the signatures of electronic energy scales and their doping evolution in the band structure of (Sr1-xLax) 3Ir2O7 using angle-resolved photoemission spectroscopy. While band splittings and positions corresponding to the bilayer splitting and spin-orbit coupling undergo only small changes, the Mott gap and effective mass of both the lower Hubbard band and conduction band exhibit strong variations with doping. These changes correspond to similar observations in the cuprate superconductors, and are likely connected to the changing effective Coulomb interaction upon addition of itinerant carriers.

A new bis-labdanic diterpene from the rhizomes of Alpinia pahangensis.

PubMed

Sivasothy, Yasodha; Ibrahim, Halijah; Paliany, Audra Shaleena; Alias, Siti Aisyah; Md Nor, Nurur Raudzah; Awang, Khalijah

2013-12-01

The rhizomes of Alpinia pahangensis yielded a new bis-labdanic diterpene for which the name pahangensin C (1) was proposed along with twelve known analogues (2-13). The structure of 1 was elucidated via spectroscopic methods including 1D and 2D NMR techniques and LCMS-IT-TOF analysis. Compounds 2 and 12 were isolated for the first time from the genus Alpinia. This is the second occurrence of compounds 2 and 12 in the Zingiberaceae family. Selected analogues exhibited moderate to strong inhibitory activity against Staphylococcus aureus and Bacillus cereus. Georg Thieme Verlag KG Stuttgart · New York.

Metamaterials Application in Sensing

PubMed Central

Chen, Tao; Li, Suyan; Sun, Hui

2012-01-01

Metamaterials are artificial media structured on a size scale smaller than wavelength of external stimuli, and they can exhibit a strong localization and enhancement of fields, which may provide novel tools to significantly enhance the sensitivity and resolution of sensors, and open new degrees of freedom in sensing design aspect. This paper mainly presents the recent progress concerning metamaterials-based sensing, and detailedly reviews the principle, detecting process and sensitivity of three distinct types of sensors based on metamaterials, as well as their challenges and prospects. Moreover, the design guidelines for each sensor and its performance are compared and summarized. PMID:22736975

Thermally stimulated nonlinear refraction in gelatin stabilized Cu-PVP nanocomposite thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tamgadge, Y. S., E-mail: ystamgadge@gmail.com; Atkare, D. V.; Pahurkar, V. G.

2016-05-06

This article illustrates investigations on thermally stimulated third order nonlinear refraction of Cu-PVP nanocomposite thin films. Cu nanoparticles have been synthesized using chemical reduction method and thin films in PVP matrix have been obtained using spin coating technique. Thin films have been characterized by X-ray diffraction (XRD) and Ultraviolet-visible (UV-vis) spectroscopyfor structural and linear optical studies. Third order nonlinear refraction studies have been performed using closed aperture z-scan technique under continuous wave (CW) He-Ne laser. Cu-PVP nanocomposites are found to exhibit strong nonlinear refractive index stimulated by thermal lensing effect.

Bifunctional redox tagging of carbon nanoparticles

NASA Astrophysics Data System (ADS)

Poon, Jeffrey; Batchelor-McAuley, Christopher; Tschulik, Kristina; Palgrave, Robert G.; Compton, Richard G.

2015-01-01

Despite extensive work on the controlled surface modification of carbon with redox moieties, to date almost all available methodologies involve complex chemistry and are prone to the formation of polymerized multi-layer surface structures. Herein, the facile bifunctional redox tagging of carbon nanoparticles (diameter 27 nm) and its characterization is undertaken using the industrial dye Reactive Blue 2. The modification route is demonstrated to be via exceptionally strong physisorption. The modified carbon is found to exhibit both well-defined oxidative and reductive voltammetric redox features which are quantitatively interpreted. The method provides a generic approach to monolayer modifications of carbon and carbon nanoparticle surfaces.

Generalized epidemic process on modular networks.

PubMed

Chung, Kihong; Baek, Yongjoo; Kim, Daniel; Ha, Meesoon; Jeong, Hawoong

2014-05-01

Social reinforcement and modular structure are two salient features observed in the spreading of behavior through social contacts. In order to investigate the interplay between these two features, we study the generalized epidemic process on modular networks with equal-sized finite communities and adjustable modularity. Using the analytical approach originally applied to clique-based random networks, we show that the system exhibits a bond-percolation type continuous phase transition for weak social reinforcement, whereas a discontinuous phase transition occurs for sufficiently strong social reinforcement. Our findings are numerically verified using the finite-size scaling analysis and the crossings of the bimodality coefficient.

Absence of first-order unbinding transitions of fluid and polymerized membranes

NASA Technical Reports Server (NTRS)

Grotehans, Stefan; Lipowsky, Reinhard

1990-01-01

Unbinding transitions of fluid and polymerized membranes are studied by renormalization-group (RG) methods. Two different RG schemes are used and found to give rather consistent results. The fixed-point structure of both RG's exhibits a complex behavior as a function of the decay exponent tau for the fluctuation-induced interaction of the membranes. For tau greater than tau(S2) interacting membranes can undergo first-order transitions even in the strong-fluctuation regime. These estimates for tau(S2) imply, however, that both fluid and polymerized membranes unbind in a continuous way in the absence of lateral tension.

Many-body instabilities and mass generation in slow Dirac materials

NASA Astrophysics Data System (ADS)

Triola, Christopher; Zhu, Jianxin; Migliori, Albert; Balatsky, Alexander

2015-03-01

Some Kondo insulators are expected to possess topologically protected surface states with linear Dirac spectrum, the topological Kondo insulators. Because the bulk states of these systems typically have heavy effective electron masses, the surface states may exhibit extraordinarily small Fermi velocities that could force the effective fine structure constant of the surface states into the strong coupling regime. Using a tight-binding model we study the many-body instabilities of these systems and identify regions of parameter space for which antiferromagnetic, ferromagnetic and charge density wave instabilities occur. Work Supported by USDOE BES E304.

Synthesis of Five‐Porphyrin Nanorings by Using Ferrocene and Corannulene Templates

PubMed Central

Liu, Pengpeng; Hisamune, Yutaka; Peeks, Martin D.; Odell, Barbara; Gong, Juliane Q.; Herz, Laura M.

2016-01-01

Abstract The smallest and most strained member of a family of π‐conjugated cyclic porphyrin oligomers was synthesized by using pentapyridyl templates based on ferrocene and corannulene. Both templates are effective for directing the synthesis of the butadiyne‐linked cyclic pentamer, despite the fact that the radii of their N5 donor sets are too small by 0.5 Å and 0.9 Å, respectively (from DFT calculations). The five‐porphyrin nanoring exhibits a structured absorption spectrum and its fluorescence extends to 1200 nm, reflecting strong π conjugation and Herzberg–Teller vibronic coupling. PMID:27213825

Influence of the composite material thermal expansion on embedded highly birefringent polymer microstructured optical fibers

NASA Astrophysics Data System (ADS)

SzelÄ g, M.; Lesiak, P.; Kuczkowski, M.; Domański, A. W.; Woliński, T. R.

2013-05-01

Results of our research on embedded highly birefringent polymer microstructured fibers are presented. A composite material sample with fibers embedded between two layers of a multi-layer composite structure is fabricated and characterized. Temperature sensitivities of the polymer fibers are measured in a free space and compared with the fibers embedded in the composite material. It appeared that highly birefringent polymer microstructured fibers exhibit a strong increase in temperature sensitivity when embedded in the composite material, which is due to the stress-induced changes in birefringence created by thermally-induced strain.

Bile Salt-like Dienones Having a Novel Skeleton or a Rare Substitution Pattern Function as Chemical Cues in Adult Sea Lamprey.

PubMed

Li, Ke; Scott, Anne M; Brant, Cory O; Fissette, Skye D; Riedy, Joseph J; Hoye, Thomas R; Li, Weiming

2017-09-01

Two novel sulfated bile salt-like dienones, featuring either a unique, rearranged side chain or a rare cis-11,12-diol on the steroidal C-ring, herein named petromyzene A (1) and B (2), respectively, were isolated from water conditioned with spawning male sea lamprey (Petromyzon marinus; a jawless vertebrate animal). The structures of these natural products were elucidated by mass spectrometry and NMR spectroscopy. Petromyzenes A and B exhibited high olfactory potency for adult sea lamprey and strong behavioral attraction for spawning females.

Fabrication of Gold-coated 3-D Woodpile Structures for Mid-IR Thermal Emitters

NASA Astrophysics Data System (ADS)

Li, Shengkai; Moridani, Amir; Kothari, Rohit; Lee, Jae-Hwang; Watkins, James

3-D metallic woodpile nanostructures possess enhancements in thermal radiation that are both wavelength and polarization specific and are promising for thermal-optical devices for various applications including thermal photovoltaics, self-cooling devices, and chemical and bio-sensors. However, current fabrication techniques for such structures are limited by slow speed, small area capability, the need for expensive facilities and, in general, are not suitable for high-throughput mass production. Here we demonstrate a new strategy for the fabrication of 3D metallic woodpile structures. Well-defined TiO2 woodpile structures were fabricated using a layer-by-layer nanoimprint method using TiO2 nanoparticle ink dispersions. The TiO2 woodpile was then coated with a high purity, conformal gold film via reactive deposition in supercritical carbon dioxide. The final gold-coated woodpile structures exhibit strong spectral and polarization specific thermal emission enhancements. The fabrication method demonstrated here is promising for high-throughput, low-cost preparation of 3D metallic woodpile structures and other 3D nanostructures. Center for Hierarchical Manufacturing, NSF.

Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bieniek, Bjoern; Hofmann, Oliver T.; Institut für Festkörperphysik, TU Graz, 8010 Graz

2015-03-30

We investigate the atomic and electronic structure of ultra-thin ZnO films (1 to 4 layers) on the (111) surfaces of Ag, Cu, Pd, Pt, Ni, and Rh by means of density-functional theory. The ZnO monolayer is found to adopt an α-BN structure on the metal substrates with coincidence structures in good agreement with experiment. Thicker ZnO layers change into a wurtzite structure. The films exhibit a strong corrugation, which can be smoothed by hydrogen (H) adsorption. An H over-layer with 50% coverage is formed at chemical potentials that range from low to ultra-high vacuum H{sub 2} pressures. For the Agmore » substrate, both α-BN and wurtzite ZnO films are accessible in this pressure range, while for Cu, Pd, Pt, Rh, and Ni wurtzite films are favored. The surface structure and the density of states of these H passivated ZnO thin films agree well with those of the bulk ZnO(0001{sup ¯})-2×1-H surface.« less

Vibrational tug-of-war: The pKA dependence of the broad vibrational features of strongly hydrogen-bonded carboxylic acids

NASA Astrophysics Data System (ADS)

Van Hoozen, Brian L.; Petersen, Poul B.

2018-04-01

Medium and strong hydrogen bonds give rise to broad vibrational features frequently spanning several hundred wavenumbers and oftentimes exhibiting unusual substructures. These broad vibrational features can be modeled from first principles, in a reduced dimensional calculation, that adiabatically separates low-frequency modes, which modulate the hydrogen bond length, from high-frequency OH stretch and bend modes that contribute to the vibrational structure. Previously this method was used to investigate the origin of an unusual vibrational feature frequently found in the spectra of dimers between carboxylic acids and nitrogen-containing aromatic bases that spans over 900 cm-1 and contains two broad peaks. It was found that the width of this feature largely originates from low-frequency modes modulating the hydrogen bond length and that the structure results from Fermi resonance interactions. In this report, we examine how these features change with the relative acid and base strength of the components as reflected by their aqueous pKA values. Dimers with large pKA differences are found to have features that can extend to frequencies below 1000 cm-1. The relationships between mean OH/NH frequency, aqueous pKA, and O-N distance are examined in order to obtain a more rigorous understanding of the origin and shape of the vibrational features. The mean OH/NH frequencies are found to correlate well with O-N distances. The lowest OH stretch frequencies are found in dimer geometries with O-N distances between 2.5 and 2.6 Å. At larger O-N distances, the hydrogen bonding interaction is not as strong, resulting in higher OH stretch frequencies. When the O-N distance is smaller than 2.5 Å, the limited space between the O and N determines the OH stretch frequency, which gives rise to frequencies that decrease with O-N distances. These two effects place a lower limit on the OH stretch frequency which is calculated to be near 700 cm-1. Understanding how the vibrational features of strongly hydrogen-bonded structures depend on the relative pKA and other structural parameters will guide studies of biological structures and analysis of proton transfer studies using photoacids.

Mixing and Flow-field Characteristics of Strongly-forced Transitional / Turbulent Jets and Jet Flames

NASA Astrophysics Data System (ADS)

Lakshminarasimhan, Krishna

2005-11-01

Strong pulsations of the fuel flow rate have previously been shown to dramatically alter the flame length and luminosity of nonpremixed jet flames. The mechanisms responsible for such changes are explored experimentally in nonreacting and reacting strongly pulsed jets by using cinematographic PIV and acetone PLIF. The large amplitude forcing was obtained by pulsing the flow using a solenoid valve at the organ-pipe resonance frequency of the fuel delivery tube. The velocity fluctuations in the flow produced by the resonant pulsing of the jet can reach to about 8 times that of the mean flow. The jet characteristics were studied for Reynolds numbers based on mean flow velocity ranging between 800 and 2400. The PIV shows that with strong pulsations the jet exhibits significant reverse flow into the fuel delivery tube and an increase in turbulence in the near-field region. The acetone PLIF imaging was performed inside and outside the fuel tube in order to study the effects of pulsations on the mixing. These measurements showed significant in-tube partial premixing due to the reverse flow near the nozzle exit as well as enhanced mixing due to coherent vortical structures and increased turbulence.

Collecting, Preserving, and Interpreting the History of Electronic Games: An Interview with Jon-Paul C. Dyson

ERIC Educational Resources Information Center

American Journal of Play, 2017

2017-01-01

Jon-Paul C. Dyson is vice president for exhibits and director of the International Center for the History of Electronic Games (ICHEG) at The Strong. Trained as a cultural and intellectual historian, he joined The Strong in 1998 and has worked on and supervised the development of dozens of exhibits on play and video games. He initiated the museum's…

Highly thermally conductive and mechanically strong graphene fibers.

PubMed

Xin, Guoqing; Yao, Tiankai; Sun, Hongtao; Scott, Spencer Michael; Shao, Dali; Wang, Gongkai; Lian, Jie

2015-09-04

Graphene, a single layer of carbon atoms bonded in a hexagonal lattice, is the thinnest, strongest, and stiffest known material and an excellent conductor of heat and electricity. However, these superior properties have yet to be realized for graphene-derived macroscopic structures such as graphene fibers. We report the fabrication of graphene fibers with high thermal and electrical conductivity and enhanced mechanical strength. The inner fiber structure consists of large-sized graphene sheets forming a highly ordered arrangement intercalated with small-sized graphene sheets filling the space and microvoids. The graphene fibers exhibit a submicrometer crystallite domain size through high-temperature treatment, achieving an enhanced thermal conductivity up to 1290 watts per meter per kelvin. The tensile strength of the graphene fiber reaches 1080 megapascals. Copyright © 2015, American Association for the Advancement of Science.

Validation of the Japanese Version of the Body Vigilance Scale.

PubMed

Saigo, Tatsuo; Takebayashi, Yoshitake; Tayama, Jun; Bernick, Peter J; Schmidt, Norman B; Shirabe, Susumu; Sakano, Yuji

2016-06-01

The Body Vigilance Scale is a self-report measure of attention to bodily sensations. The measure was translated into Japanese and its reliability, validity, and factor structure were verified. Participants comprised 286 university students (age: 19 ± 1 years). All participants were administered the scale, along with several indices of anxiety (i.e., Anxiety Sensitivity Index, Short Health Anxiety Inventory Illness Likelihood Scale, Social Interaction Anxiety Scale, and Hospital Anxiety and Depression Scale). The Japanese version of the Body Vigilance Scale exhibited a unidimensional factor structure and strong internal consistency. Construct validity was demonstrated by significant correlations with the above measures. Results suggest that the Japanese version of the scale is a reliable, valid tool for measuring body vigilance in Japanese university students. © The Author(s) 2016.

E5 M7+ (E=C-Pb, M=Li-Cs): A Source of Viable Star-Shaped Clusters.

PubMed

Vásquez-Espinal, Alejandro; Palacio-Rodríguez, Karen; Ravell, Estefanía; Orozco-Ic, Mesías; Barroso, Jorge; Pan, Sudip; Tiznado, William; Merino, Gabriel

2018-06-19

Herein we report the systematic exploration of the potential energy surfaces of a series of clusters with formula E 5 M 7 + (E=C-Pb and M=Li-Cs). Fifteen of these combinations adopt a D 5h three-dimensional seven-pointed star-like structure in a singlet state, where M atoms interact electrostatically with the E 5 ring. The determining factors in the relative preference of having the D 5h structure over the most competitive isomer or vice-versa are analyzed. These star-shaped systems satisfy the 4n+2 Hückel's rule and exhibit a strong diatropic (σ and π) response to an external magnetic field. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Geometric stability spectra of dipolar Bose gases in tunable optical lattices

NASA Astrophysics Data System (ADS)

Corson, John P.; Wilson, Ryan M.; Bohn, John L.

2013-07-01

We examine the stability of quasi-two-dimensional dipolar Bose-Einstein condensates in the presence of weak optical lattices of various geometries. We find that when the condensate possesses a roton-maxon quasiparticle dispersion, the conditions for stability exhibit a strong dependence both on the lattice geometry and the polarization tilt. This results in rich structures in the system's stability diagram akin to spectroscopic signatures. We show how these structures originate from the mode matching of rotons to the perturbing lattice. In the case of a one-dimensional lattice, some of the features emerge only when the polarization axis is tilted into the plane of the condensate. Our results suggest that the stability diagram may be used as a novel means to spectroscopically measure rotons in dipolar condensates.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Worldwide Marine Transportation Network: Efficiency and Container Throughput

NASA Astrophysics Data System (ADS)

Deng, Wei-Bing; Guo, Long; Li, Wei; Cai, Xu

2009-11-01

Through empirical analysis of the global structure of the Worldwide Marine Transportation Network (WMTN), we find that the WMTN, a small-world network, exhibits an exponential-like degree distribution. We hereby investigate the efficiency of the WMTN by employing a simple definition. Compared with many other transportation networks, the WMTN possesses relatively low efficiency. Furthermore, by exploring the relationship between the topological structure and the container throughput, we find that strong correlations exist among the container throughout the degree and the clustering coefficient. Also, considering the navigational process that a ship travels in a real shipping line, we obtain that the weight of a seaport is proportional to the total probability contributed by all the passing shipping lines.

Magnetic and structural properties of glass-coated Heusler-type microwires exhibiting martensitic transformation.

PubMed

Zhukov, A; Ipatov, M; Del Val, J J; Zhukova, V; Chernenko, V A

2018-01-12

We have studied magnetic and structural properties of the Heusler-type Ni-Mn-Ga glass-coated microwires prepared by Tailor-Ulitovsky technique. As-prepared sample presents magnetoresistance effect and considerable dependence of magnetization curves (particularly magnetization values) on magnetic field attributed to the magnetic and atomic disorder. Annealing strongly affects the temperature dependence of magnetization and Curie temperature of microwires. After annealing of the microwires at 973 K, the Curie temperature was enhanced to about 280 K which is beneficial for the magnetic solid state refrigeration. The observed hysteretic anomalies on the temperature dependences of resistance and magnetization in the as-prepared and annealed samples are produced by the martensitic transformation. The magnetoresistance and magnetocaloric effects have been investigated to illustrate a potential technological capability of studied microwires.

Probing the determinants of protein stability: comparison of class A beta-lactamases.

PubMed Central

Vanhove, M; Houba, S; b1motte-Brasseur, J; Frère, J M

1995-01-01

Five class A beta-lactamases produced by various mesophilic bacterial species have been compared. Although closely related in primary and overall structures, these enzymes exhibit very different stabilities. In order to investigate the factors responsible for these differences, several features deduced from the amino acid composition and three-dimensional structures were studied for the five proteins. This analysis revealed that higher stability appeared to correlate with increased numbers of intramolecular hydrogen bonds and of salt bridges. By contrast, the global hydrophobicity of the protein seemed to play a relatively minor role. A strongly unfavourable balance between charged residues and the presence of a cis-peptide bond preceding a non-proline residue might also contribute to the particularly low stability of two of the enzymes. PMID:8948443

Motor Task Variation Induces Structural Learning

PubMed Central

Braun, Daniel A.; Aertsen, Ad; Wolpert, Daniel M.; Mehring, Carsten

2009-01-01

Summary When we have learned a motor skill, such as cycling or ice-skating, we can rapidly generalize to novel tasks, such as motorcycling or rollerblading [1–8]. Such facilitation of learning could arise through two distinct mechanisms by which the motor system might adjust its control parameters. First, fast learning could simply be a consequence of the proximity of the original and final settings of the control parameters. Second, by structural learning [9–14], the motor system could constrain the parameter adjustments to conform to the control parameters' covariance structure. Thus, facilitation of learning would rely on the novel task parameters' lying on the structure of a lower-dimensional subspace that can be explored more efficiently. To test between these two hypotheses, we exposed subjects to randomly varying visuomotor tasks of fixed structure. Although such randomly varying tasks are thought to prevent learning, we show that when subsequently presented with novel tasks, subjects exhibit three key features of structural learning: facilitated learning of tasks with the same structure, strong reduction in interference normally observed when switching between tasks that require opposite control strategies, and preferential exploration along the learned structure. These results suggest that skill generalization relies on task variation and structural learning. PMID:19217296

Motor task variation induces structural learning.

PubMed

Braun, Daniel A; Aertsen, Ad; Wolpert, Daniel M; Mehring, Carsten

2009-02-24

When we have learned a motor skill, such as cycling or ice-skating, we can rapidly generalize to novel tasks, such as motorcycling or rollerblading [1-8]. Such facilitation of learning could arise through two distinct mechanisms by which the motor system might adjust its control parameters. First, fast learning could simply be a consequence of the proximity of the original and final settings of the control parameters. Second, by structural learning [9-14], the motor system could constrain the parameter adjustments to conform to the control parameters' covariance structure. Thus, facilitation of learning would rely on the novel task parameters' lying on the structure of a lower-dimensional subspace that can be explored more efficiently. To test between these two hypotheses, we exposed subjects to randomly varying visuomotor tasks of fixed structure. Although such randomly varying tasks are thought to prevent learning, we show that when subsequently presented with novel tasks, subjects exhibit three key features of structural learning: facilitated learning of tasks with the same structure, strong reduction in interference normally observed when switching between tasks that require opposite control strategies, and preferential exploration along the learned structure. These results suggest that skill generalization relies on task variation and structural learning.

Distribution of electric currents in sunspots from photosphere to corona

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gosain, Sanjay; Démoulin, Pascal; López Fuentes, Marcelo

2014-09-20

We present a study of two regular sunspots that exhibit nearly uniform twist from the photosphere to the corona. We derive the twist parameter in the corona and in the chromosphere by minimizing the difference between the extrapolated linear force-free field model field lines and the observed intensity structures in the extreme-ultraviolet images of the Sun. The chromospheric structures appear more twisted than the coronal structures by a factor of two. Further, we derive the vertical component of electric current density, j{sub z} , using vector magnetograms from the Hinode Solar Optical Telescope (SOT). The spatial distribution of j{sub z}more » has a zebra pattern of strong positive and negative values owing to the penumbral fibril structure resolved by Hinode/SOT. This zebra pattern is due to the derivative of the horizontal magnetic field across the thin fibrils; therefore, it is strong and masks weaker currents that might be present, for example, as a result of the twist of the sunspot. We decompose j{sub z} into the contribution due to the derivatives along and across the direction of the horizontal field, which follows the fibril orientation closely. The map of the tangential component has more distributed currents that are coherent with the chromospheric and coronal twisted structures. Moreover, it allows us to map and identify the direct and return currents in the sunspots. Finally, this decomposition of j{sub z} is general and can be applied to any vector magnetogram in order to better identify the weaker large-scale currents that are associated with coronal twisted/sheared structures.« less

Inkjet Printing Based Mono-layered Photonic Crystal Patterning for Anti-counterfeiting Structural Colors.

PubMed

Nam, Hyunmoon; Song, Kyungjun; Ha, Dogyeong; Kim, Taesung

2016-08-04

Photonic crystal structures can be created to manipulate electromagnetic waves so that many studies have focused on designing photonic band-gaps for various applications including sensors, LEDs, lasers, and optical fibers. Here, we show that mono-layered, self-assembled photonic crystals (SAPCs) fabricated by using an inkjet printer exhibit extremely weak structural colors and multiple colorful holograms so that they can be utilized in anti-counterfeit measures. We demonstrate that SAPC patterns on a white background are covert under daylight, such that pattern detection can be avoided, but they become overt in a simple manner under strong illumination with smartphone flash light and/or on a black background, showing remarkable potential for anti-counterfeit techniques. Besides, we demonstrate that SAPCs yield different RGB histograms that depend on viewing angles and pattern densities, thus enhancing their cryptographic capabilities. Hence, the structural colorations designed by inkjet printers would not only produce optical holograms for the simple authentication of many items and products but also enable a high-secure anti-counterfeit technique.

Influence of the Testa on Seed Dormancy, Germination, and Longevity in Arabidopsis1

PubMed Central

Debeaujon, Isabelle; Léon-Kloosterziel, Karen M.; Koornneef, Maarten

2000-01-01

The testa of higher plant seeds protects the embryo against adverse environmental conditions. Its role is assumed mainly by controlling germination through dormancy imposition and by limiting the detrimental activity of physical and biological agents during seed storage. To analyze the function of the testa in the model plant Arabidopsis, we compared mutants affected in testa pigmentation and/or structure for dormancy, germination, and storability. The seeds of most mutants exhibited reduced dormancy. Moreover, unlike wild-type testas, mutant testas were permeable to tetrazolium salts. These altered dormancy and tetrazolium uptake properties were related to defects in the pigmentation of the endothelium and its neighboring crushed parenchymatic layers, as determined by vanillin staining and microscopic observations. Structural aberrations such as missing layers or a modified epidermal layer in specific mutants also affected dormancy levels and permeability to tetrazolium. Both structural and pigmentation mutants deteriorated faster than the wild types during natural aging at room temperature, with structural mutants being the most strongly affected. PMID:10677433

Inkjet Printing Based Mono-layered Photonic Crystal Patterning for Anti-counterfeiting Structural Colors

NASA Astrophysics Data System (ADS)

Nam, Hyunmoon; Song, Kyungjun; Ha, Dogyeong; Kim, Taesung

2016-08-01

Photonic crystal structures can be created to manipulate electromagnetic waves so that many studies have focused on designing photonic band-gaps for various applications including sensors, LEDs, lasers, and optical fibers. Here, we show that mono-layered, self-assembled photonic crystals (SAPCs) fabricated by using an inkjet printer exhibit extremely weak structural colors and multiple colorful holograms so that they can be utilized in anti-counterfeit measures. We demonstrate that SAPC patterns on a white background are covert under daylight, such that pattern detection can be avoided, but they become overt in a simple manner under strong illumination with smartphone flash light and/or on a black background, showing remarkable potential for anti-counterfeit techniques. Besides, we demonstrate that SAPCs yield different RGB histograms that depend on viewing angles and pattern densities, thus enhancing their cryptographic capabilities. Hence, the structural colorations designed by inkjet printers would not only produce optical holograms for the simple authentication of many items and products but also enable a high-secure anti-counterfeit technique.

THz conductivities of indium-tin-oxide nanowhiskers as a graded-refractive-index structure.

PubMed

Yang, Chan-Shan; Chang, Chia-Hua; Lin, Mao-Hsiang; Yu, Peichen; Wada, Osamu; Pan, Ci-Ling

2012-07-02

Indium-tin-oxide (ITO) nanowhiskers with attractive electrical and anti-reflection properties were prepared by the glancing-angle electron-beam evaporation technique. Structural and crystalline properties of such nanostructures were examined by scanning transmission electron microscopy and X-ray diffraction. Their frequency-dependent complex conductivities, refractive indices and absorption coefficients have been characterized with terahertz time-domain spectroscopy (THz-TDS), in which the nanowhiskers were considered as a graded-refractive-index (GRIN) structure instead of the usual thin film model. The electrical properties of ITO GRIN structures are analyzed and fitted well with Drude-Smith model in the 0.2~2.0 THz band. Our results indicate that the ITO nanowhiskers and its bottom layer atop the substrate exhibit longer carrier scattering times than ITO thin films. This signifies that ITO nanowhiskers have an excellent crystallinity with large grain size, consistent with X-ray data. Besides, we show a strong backscattering effect and fully carrier localization in the ITO nanowhiskers.

Engineering Interface Structures and Thermal Stabilities via SPD Processing in Bulk Nanostructured Metals

DOE PAGES

Zheng, Shijian; Carpenter, John S.; McCabe, Rodney J.; ...

2014-02-27

Nanostructured metals achieve extraordinary strength but suffer from low thermal stability, both a consequence of a high fraction of interfaces. Overcoming this tradeoff relies on making the interfaces themselves thermally stable. In this paper, we show that the atomic structures of bi-metal interfaces in macroscale nanomaterials suitable for engineering structures can be significantly altered via changing the severe plastic deformation (SPD) processing pathway. Two types of interfaces are formed, both exhibiting a regular atomic structure and providing for excellent thermal stability, up to more than half the melting temperature of one of the constituents. Most importantly, the thermal stability ofmore » one is found to be significantly better than the other, indicating the exciting potential to control and optimize macroscale robustness via atomic-scale bimetal interface tuning. As a result, we demonstrate an innovative way to engineer pristine bimetal interfaces for a new class of simultaneously strong and thermally stable materials.« less

Simultaneous OH-PLIF and PIV measurements in a gas turbine model combustor

NASA Astrophysics Data System (ADS)

Sadanandan, R.; Stöhr, M.; Meier, W.

2008-03-01

In highly turbulent environments, combustion is strongly influenced by the effects of turbulence chemistry interactions. Simultaneous measurement of the flow field and flame is, therefore, obligatory for a clear understanding of the underlying mechanisms. In the current studies simultaneous PIV and OH-PLIF measurements were conducted in an enclosed gas turbine model combustor for investigating the influence of turbulence on local flame characteristics. The swirling CH4/air flame that was investigated had a thermal power of 10.3 kW with an overall equivalence ratio of ϕ=0.75 and exhibited strong thermoacoustic oscillations at a frequency of approximately 295 Hz. The measurements reveal the formation of reaction zones at regions where hot burned gas from the recirculation zones mixes with the fresh fuel/air mixture at the nozzle exit. However, this does not seem to be a steady phenomenon as there always exist regions where the mixture has failed to ignite, possibly due to the high local strain rates present, resulting in small residence time available for a successful kinetic runaway to take place. The time averaged PIV images showed flow fields typical of enclosed swirl burners, namely a big inner recirculation zone and a small outer recirculation zone. However, the instantaneous images show the existence of small vortical structures close to the shear layers. These small vortical structures are seen playing a vital role in the formation and destruction of reaction zone structures. One does not see a smooth laminar flame front in the instantaneous OH-PLIF images, instead isolated regions of ignition and extinction highlighting the strong interplay between turbulence and chemical reactions.

Ultrasonic assisted rapid synthesis of high uniform super-paramagnetic microspheres with core-shell structure and robust magneto-chromatic ability

NASA Astrophysics Data System (ADS)

Zhang, Wenyan; Chen, Jiahua; Wang, Wei; Lu, GongXuan; Hao, Lingyun; Ni, Yaru; Lu, Chunhua; Xu, Zhongzi

2017-03-01

Super-paramagnetic core-shell microspheres were synthesized by ultrasonic assisted routine under low ultrasonic irradiation powers. Compared with conventional routine, ultrasonic effect could not only improve the uniformity of the core-shell structure of Fe3O4@SiO2, but shorten the synthesis time in large scale. Owing to their hydrophilicity and high surface charge, the Fe3O4@SiO2 microspheres could be dispersed well in distilled water to form homogeneous colloidal suspension. The suspensions have favorable magneto-chromatic ability that they sensitively exhibit brilliant colorful ribbons by magnetic attraction. The colorful ribbons, which distributed along the magnetic lines, make morphology of the magnetic fields become "visible" to naked eyed. Those colorful ribbons originate from strong magnetic interaction between the microspheres and magnetic fields. Furthermore, the magneto-chromatic performance is reversible as the colorful ribbons vanished rapidly with the removing of magnetic fields. The silica layer effectively enhanced the acid resistance and surface-oxidation resistance of theFe3O4@SiO2 microspheres, so they could exhibit stable magnetic nature and robust magneto-chromatic property in acid environment.

Dramatic Increases of Soil Microbial Functional Gene Diversity at the Treeline Ecotone of Changbai Mountain.

PubMed

Shen, Congcong; Shi, Yu; Ni, Yingying; Deng, Ye; Van Nostrand, Joy D; He, Zhili; Zhou, Jizhong; Chu, Haiyan

2016-01-01

The elevational and latitudinal diversity patterns of microbial taxa have attracted great attention in the past decade. Recently, the distribution of functional attributes has been in the spotlight. Here, we report a study profiling soil microbial communities along an elevation gradient (500-2200 m) on Changbai Mountain. Using a comprehensive functional gene microarray (GeoChip 5.0), we found that microbial functional gene richness exhibited a dramatic increase at the treeline ecotone, but the bacterial taxonomic and phylogenetic diversity based on 16S rRNA gene sequencing did not exhibit such a similar trend. However, the β-diversity (compositional dissimilarity among sites) pattern for both bacterial taxa and functional genes was similar, showing significant elevational distance-decay patterns which presented increased dissimilarity with elevation. The bacterial taxonomic diversity/structure was strongly influenced by soil pH, while the functional gene diversity/structure was significantly correlated with soil dissolved organic carbon (DOC). This finding highlights that soil DOC may be a good predictor in determining the elevational distribution of microbial functional genes. The finding of significant shifts in functional gene diversity at the treeline ecotone could also provide valuable information for predicting the responses of microbial functions to climate change.

Experience-dependent plasticity in white matter microstructure: reasoning training alters structural connectivity

PubMed Central

Mackey, Allyson P.; Whitaker, Kirstie J.; Bunge, Silvia A.

2012-01-01

Diffusion tensor imaging (DTI) techniques have made it possible to investigate white matter plasticity in humans. Changes in DTI measures, principally increases in fractional anisotropy (FA), have been observed following training programs as diverse as juggling, meditation, and working memory. Here, we sought to test whether three months of reasoning training could alter white matter microstructure. We recruited participants (n = 23) who were enrolled in a course to prepare for the Law School Admission Test (LSAT), a test that places strong demands on reasoning skills, as well as age- and IQ-matched controls planning to take the LSAT in the future (n = 22). DTI data were collected at two scan sessions scheduled three months apart. In trained participants but not controls, we observed decreases in radial diffusivity (RD) in white matter connecting frontal cortices, and in mean diffusivity (MD) within frontal and parietal lobe white matter. Further, participants exhibiting larger gains on the LSAT exhibited greater decreases in MD in the right internal capsule. In summary, reasoning training altered multiple measures of white matter structure in young adults. While the cellular underpinnings are unknown, these results provide evidence of experience-dependent white matter changes that may not be limited to myelination. PMID:22936899

Hidden phase in parent Fe-pnictide superconductors

NASA Astrophysics Data System (ADS)

Ali, Khadiza; Adhikary, Ganesh; Thakur, Sangeeta; Patil, Swapnil; Mahatha, Sanjoy K.; Thamizhavel, A.; De Ninno, Giovanni; Moras, Paolo; Sheverdyaeva, Polina M.; Carbone, Carlo; Petaccia, Luca; Maiti, Kalobaran

2018-02-01

We investigate the origin of exoticity in Fe-based systems via studying the fermiology of CaFe2As2 employing angle-resolved photoemission spectroscopy. While the Fermi surfaces (FSs) at 200 K and 31 K are observed to exhibit two-dimensional and three-dimensional (3D) topology, respectively, the FSs at intermediate temperatures reveal the emergence of the 3D topology at a temperature much lower than the structural and magnetic phase transition temperature (170 K, for the sample under scrutiny). This leads to the conclusion that the evolution of FS topology is not directly driven by the structural transition. In addition, we discover the existence in ambient conditions of energy bands related to the cT phase. These bands are distinctly resolved in the high-photon energy spectra exhibiting strong Fe 3 d character. They gradually move to higher binding energies due to thermal compression with cooling, leading to the emergence of 3D topology in the Fermi surface. These results reveal the so-far hidden existence of a cT phase under ambient conditions, which is argued to lead to quantum fluctuations responsible for the exotic electronic properties in Fe-pnictide superconductors.

Optical isotropy and iridescence in a smectic 'blue phase'.

PubMed

Yamamoto, Jun; Nishiyama, Isa; Inoue, Miyoshi; Yokoyama, Hiroshi

2005-09-22

When liquid crystal molecules are chiral, the twisted structure competes with spatially uniform liquid crystalline orders, resulting in a variety of modulated liquid crystal phases, such as the cholesteric blue phase, twist grain boundary and smectic blue phases. Here we report a liquid crystal smectic blue phase (SmBP(iso)), formed from a two-component mixture containing a chiral monomer and a 'twin' containing two repeat units of the first molecule connected by a linear hydrocarbon spacer. The phase exhibits the simultaneous presence of finite local-order parameters of helices and smectic layers, without any discontinuity on a mesoscopic length scale. The anomalous softening of elasticity due to a strong reduction in entropy caused by mixing the monomer and the twin permits the seamless coexistence of these two competing liquid crystal orders. The new phase spontaneously exhibits an optically isotropic but uniformly iridescent colour and automatically acquires spherical symmetry, so that the associated photonic band gap maintains the same symmetry despite the local liquid crystalline order. We expect a range of unusual optical transmission properties based on this three-dimensional isotropic structure, and complete tunability due to the intrinsic softness and responsiveness of the liquid crystalline order against external fields.

Genetic Structure of First Nation Communities in the Pacific Northwest.

PubMed

Hughes, Cris E; Rogers, Mary P; Owings, Amanda C; Petzelt, Barbara; Mitchell, Joycelynn; Harry, Harold; Williams, Theresa; Goldberg, Dena; Labuda, Damian; Smith, David Glenn; Cybulski, Jerome S; Malhi, Ripan S

2016-10-01

This study presents genetic data for nine Native American populations from northern North America. Analyses of genetic variation focus on the Pacific Northwest (PNW). Using mitochondrial, Y chromosomal, and autosomal DNA variants, we aimed to more closely address the relationships of geography and language with present genetic diversity among the regional PNW Native American populations. Patterns of genetic diversity exhibited by the three genetic systems were consistent with our hypotheses: genetic variation was more strongly explained by geographic proximity than by linguistic structure. Our findings were corroborated through a variety on analytic approaches, with the unrooted trees for the three genetic systems consistently separating inland from coastal PNW populations. Furthermore, analyses of molecular variance support the trends exhibited by the unrooted trees, with geographic partitioning of PNW populations (F CT = 19.43%, p = 0.010 ± 0.009) accounting for over twice as much of the observed genetic variation as linguistic partitioning of the same populations (F CT = 9.15%, p = 0.193 ± 0.013). These findings demonstrate a consensus with previous PNW population studies examining the relationships of genome-wide variation, mitochondrial haplogroup frequencies, and skeletal morphology with geography and language.

Synthesis, spectroscopic characterization and structural studies of a new proton transfer (H-bonded) complex of o-phenylenediamine with L-tartaric acid

NASA Astrophysics Data System (ADS)

Khan, Ishaat M.; Ahmad, Afaq

2013-10-01

A proton transfer or H-bonded (CT) complex of o-phenylenediamine (OPD) as donor with L-tartaric acid (TART) as acceptor was synthesized and characterized by spectral techniques such as FTIR, 1H NMR, elemental analysis, TGA-TDA, X-ray crystallography and spectrophotometric studies. The structural investigations exhibit that the cation [OPD+] and anion [TART-] are linked together through strong N+-H⋯O- type hydrogen bonds due to transfer of proton from acceptor to donor. Formed H-bonded complex exhibits well resolved proton transfer bands in the regions where neither donor nor acceptor has any absorption. The stoichiometry of the H-bonded complex (HBC) was found to be 1:1, determined by straight line methods. Spectrophotometric studies have been performed at room temperature and Benesi-Hildebrand equation was used to determine formation constant (KCT), molar extinction coefficient (ɛCT) and also transition energy (ECT) of the H-bonded complex. Spectrophotomeric and crystallographic studies have ascertained the formation of 1:1 H-bonded complex. Thermal analysis (TGA-DTA) was also used to confirm the thermal fragmentation and the stability of the synthesized H-bonded complex.

Synthesis and Biological Testing of Novel Glucosylated Epigallocatechin Gallate (EGCG) Derivatives.

PubMed

Zhang, Xin; Wang, Jing; Hu, Jiang-Miao; Huang, Ye-Wei; Wu, Xiao-Yun; Zi, Cheng-Ting; Wang, Xuan-Jun; Sheng, Jun

2016-05-11

Epigallocatechin gallate (EGCG) is the most abundant component of green tea catechins and has strong physiological activities. In this study, two novel EGCG glycosides (EGCG-G1 and EGCG-G2) were chemoselectively synthesized by a chemical modification strategy. Each of these EGCG glycosides underwent structure identification, and the structures were assigned as follows: epigallocatechin gallate-4''-O-β-d-glucopyranoside (EGCG-G1, 2) and epigallocatechin gallate-4',4''-O-β-d-gluco-pyranoside (EGCG-G2, 3). The EGCG glycosides were evaluated for their anticancer activity in vitro against two human breast cell lines (MCF-7 and MDA-MB-231) using MTT assays. The inhibition rate of EGCG glycosides (EGCG-G1 and EGCG-G2) is not obvious. The EGCG glycosides are more stable than EGCG in aqueous solutions, but exhibited decreasing antioxidant activity in the DPPH radical-scavenging assay (EGCG > EGCG-G2 > EGCG-G1). Additionally, the EGCG glycosides exhibited increased water solubility: EGCG-G2 and EGCG-G1 were 15 and 31 times as soluble EGCG, respectively. The EGCG glycosides appear to be useful, and further studies regarding their biological activity are in progress.

Molecular basis for CPAP-tubulin interaction in controlling centriolar and ciliary length

PubMed Central

Zheng, Xiangdong; Ramani, Anand; Soni, Komal; Gottardo, Marco; Zheng, Shuangping; Ming Gooi, Li; Li, Wenjing; Feng, Shan; Mariappan, Aruljothi; Wason, Arpit; Widlund, Per; Pozniakovsky, Andrei; Poser, Ina; Deng, Haiteng; Ou, Guangshuo; Riparbelli, Maria; Giuliano, Callaini; Hyman, Anthony A.; Sattler, Michael; Gopalakrishnan, Jay; Li, Haitao

2016-01-01

Centrioles and cilia are microtubule-based structures, whose precise formation requires controlled cytoplasmic tubulin incorporation. How cytoplasmic tubulin is recognized for centriolar/ciliary-microtubule construction remains poorly understood. Centrosomal-P4.1-associated-protein (CPAP) binds tubulin via its PN2-3 domain. Here, we show that a C-terminal loop-helix in PN2-3 targets β-tubulin at the microtubule outer surface, while an N-terminal helical motif caps microtubule's α-β surface of β-tubulin. Through this, PN2-3 forms a high-affinity complex with GTP-tubulin, crucial for defining numbers and lengths of centriolar/ciliary-microtubules. Surprisingly, two distinct mutations in PN2-3 exhibit opposite effects on centriolar/ciliary-microtubule lengths. CPAPF375A, with strongly reduced tubulin interaction, causes shorter centrioles and cilia exhibiting doublet- instead of triplet-microtubules. CPAPEE343RR that unmasks the β-tubulin polymerization surface displays slightly reduced tubulin-binding affinity inducing over-elongation of newly forming centriolar/ciliary-microtubules by enhanced dynamic release of its bound tubulin. Thus CPAP regulates delivery of its bound-tubulin to define the size of microtubule-based cellular structures using a ‘clutch-like' mechanism. PMID:27306797

Microwave heating synthesis and formation mechanism of chalcopyrite structured CuInS{sub 2} nanorods in deep eutectic solvent

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jianjun, E-mail: zhangjianjun7110@163.com; Chen, Jun; Li, Qiang

2015-03-15

Graphical abstract: Chalcopyrite structured CuInS{sub 2} nanorods were synthesized by an environmentally friendly microwave heating method in deep eutectic solvent. Results show that microwave heating time plays an important role in the formation of CuInS{sub 2} nanostructure phase. The SEM results indicated that the obtained CuInS{sub 2} nanostructures display rod-like morphology with diameters of about 40 nm and lengths of about 400 nm. The UV–vis spectrum results indicated that the CuInS{sub 2} nanorods exhibit strong absorption from the entire visible light region to the near-infrared region beyond 1100 nm. The possible growth mechanism of CuInS{sub 2} nanorods was discussed. -more » Abstract: Chalcopyrite structured CuInS{sub 2} nanorods were synthesized by an environmentally friendly microwave heating method in deep eutectic solvent. The as-synthesized CuInS{sub 2} nanorods were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS), respectively. The results indicated that the obtained CuInS{sub 2} nanostructures display rod-like morphology with diameters of about 40 nm and lengths of about 400 nm. The influences of microwave heating time on the formation of CuInS{sub 2} phase were discussed. Ultraviolet–visible (UV–vis) and photoluminescence (PL) spectra were utilized to investigate the optical properties of CuInS{sub 2} nanorods. The results showed that the as-synthesized CuInS{sub 2} nanorods exhibit strong absorption from the entire visible light region to the near-infrared region beyond 1100 nm. PL spectrum of the as-synthesized CuInS{sub 2} nanorods displays an emission peak centered at 580 nm under excitation wavelength of 366 nm at room temperature. The possible growth mechanism of CuInS{sub 2} nanorods was discussed.« less

Nanoscale patterning controls inorganic-membrane interface structure

NASA Astrophysics Data System (ADS)

Almquist, Benjamin D.; Verma, Piyush; Cai, Wei; Melosh, Nicholas A.

2011-02-01

The ability to non-destructively integrate inorganic structures into or through biological membranes is essential to realizing full bio-inorganic integration, including arrayed on-chip patch-clamps, drug delivery, and biosensors. Here we explore the role of nanoscale patterning on the strength of biomembrane-inorganic interfaces. AFM measurements show that inorganic probes functionalized with hydrophobic bands with thicknesses complimentary to the hydrophobic lipid bilayer core exhibit strong attachment in the bilayer. As hydrophobic band thickness increases to 2-3 times the bilayer core the interfacial strength decreases, comparable to homogeneously hydrophobic probes. Analytical calculations and molecular dynamics simulations predict a transition between a `fused' interface and a `T-junction' that matches the experimental results, showing lipid disorder and defect formation for thicker bands. These results show that matching biological length scales leads to more intimate bio-inorganic junctions, enabling rational design of non-destructive membrane interfaces.The ability to non-destructively integrate inorganic structures into or through biological membranes is essential to realizing full bio-inorganic integration, including arrayed on-chip patch-clamps, drug delivery, and biosensors. Here we explore the role of nanoscale patterning on the strength of biomembrane-inorganic interfaces. AFM measurements show that inorganic probes functionalized with hydrophobic bands with thicknesses complimentary to the hydrophobic lipid bilayer core exhibit strong attachment in the bilayer. As hydrophobic band thickness increases to 2-3 times the bilayer core the interfacial strength decreases, comparable to homogeneously hydrophobic probes. Analytical calculations and molecular dynamics simulations predict a transition between a `fused' interface and a `T-junction' that matches the experimental results, showing lipid disorder and defect formation for thicker bands. These results show that matching biological length scales leads to more intimate bio-inorganic junctions, enabling rational design of non-destructive membrane interfaces. Electronic supplementary information (ESI) available: Breakthrough rate as a function of force plots for 5 nm, 10 nm and ∞-probes.. See DOI: 10.1039/c0nr00486c

Large-scale atomistic simulations demonstrate dominant alloy disorder effects in GaBixAs1 -x/GaAs multiple quantum wells

NASA Astrophysics Data System (ADS)

Usman, Muhammad

2018-04-01

Bismide semiconductor materials and heterostructures are considered a promising candidate for the design and implementation of photonic, thermoelectric, photovoltaic, and spintronic devices. This work presents a detailed theoretical study of the electronic and optical properties of strongly coupled GaBixAs1 -x /GaAs multiple quantum well (MQW) structures. Based on a systematic set of large-scale atomistic tight-binding calculations, our results reveal that the impact of atomic-scale fluctuations in alloy composition is stronger than the interwell coupling effect, and plays an important role in the electronic and optical properties of the investigated MQW structures. Independent of QW geometry parameters, alloy disorder leads to a strong confinement of charge carriers, a large broadening of the hole energies, and a red-shift in the ground-state transition wavelength. Polarization-resolved optical transition strengths exhibit a striking effect of disorder, where the inhomogeneous broadening could exceed an order of magnitude for MQWs, in comparison to a factor of about 3 for single QWs. The strong influence of alloy disorder effects persists when small variations in the size and composition of MQWs typically expected in a realistic experimental environment are considered. The presented results highlight the limited scope of continuum methods and emphasize on the need for large-scale atomistic approaches to design devices with tailored functionalities based on the novel properties of bismide materials.

A theoretical study on metal atom-modified BC3 sheets for effects of gas molecule adsorptions

NASA Astrophysics Data System (ADS)

Tang, Yanan; Cui, Xiao; Chen, Weiguang; Zhu, Dalei; Chai, Huaduo; Dai, Xianqi

2018-06-01

Based on the first-principle calculations, the chemical reactivity of transition metal (Fe, Co, Ni, and Cu) dopants within BC3 sheets toward toxic gas molecules (CO, NO, NO2, SO2, and HCN) is comparably investigated. First, the adsorbed gases on metal-modified BC3 sheets exhibit the different stability. Compared with other gases, the metal-modified BC3 substrates exhibit the stronger affinity toward the NO and NO2 molecules (> 1.0 eV), while the adsorbed HCN has the smallest adsorption energy, illustrating that the NO and NO2 as specific toxic gas molecule can be easily detected. Second, the adsorbed gas molecules can effectively regulate the electronic structure and magnetic property of BC3 systems. Fox example, the strong adsorption of NO and NO2 on Fe-modified BC3 systems exhibits non-magnetic property, yet these gases on Co modified BC3 systems exhibit the magnetic character. In addition, the adsorbed NO and SO2 can induce and turn the degree of magnetic moments of Ni- and Cu-modified BC3 systems. Therefore, the different kinds of adsorbed gases on metal-modified BC3 sheets can be distinguished through investigating the changed magnetic moments of system, which would provide important information for designing the functional BC3-based materials.

Effect of Temperature and Nutrient Manipulations on eelgrass ...

EPA Pesticide Factsheets

Global climate change will have a large impact on the three predominate drivers of estuarine seagrass productivity, temperature, light and nutrients. I experimentally evaluate the response of Pacific Northwest Z. marina to interactive effects of temperature and nutrient conditions. Experimental manipulations were conducted hydroponically in acrylic chambers and spanned a range of temperatures and nutrient concentrations. Preliminary single factor experiments were conducted to evaluate physiological tolerances to temperature and nitrogen concentrations. Eelgrass exhibited a linear increase in specific growth with increasing NH4 concentration (range from 10 to 1000 µM); in contrast, there was no significant relationship between specific growth rate and increasing NO3 concentration over the same concentration range. Leaf growth metrics all exhibited strong linear relationships with increasing water temperature (temperature range 4-25 ºC). In the factorial experiment, plants were exposed to 3 temperatures (10, 18 and 25 ºC) and 3 nitrate concentrations (10, 30 and 100 µM) with 3 replicate chambers per treatment combination. Most metrics (leaf elongation, growth, specific growth, wasting index) exhibited a significant temperature effect indicating the importance of temperature on metabolic rates. Tissue stable isotope ratios and C:N values exhibited a significant nutrient effect and in some cases a significant temperature effect. Whole plant non structur

Inter-ribbon tunneling in graphene: An atomistic Bardeen approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van de Put, Maarten L., E-mail: maarten.vandeput@uantwerpen.be; Magnus, Wim; imec, B-3001 Heverlee

A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases inmore » current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states.« less

Single-crystal X-ray diffraction study of SrGeO3 high-pressure perovskite phase at 100 K

NASA Astrophysics Data System (ADS)

Nakatsuka, Akihiko; Arima, Hiroshi; Ohtaka, Osamu; Fujiwara, Keiko; Yoshiasa, Akira

2017-10-01

Single-crystal X-ray diffraction study of SrGeO3 perovskite (cubic; space group Pmɜ¯m) synthesized at 6 GPa and 1223 K was conducted at a low temperature of 100 K. The residual electron density revealed the presence of the bonding electron at the center of the Ge-O bond, in accordance with our previous conclusion that the Ge-O bond is strongly covalent. From comparison with our previous structure-refinement result at 296 K, the mean square displacement (MSD) of the O atom in the direction of the Ge-O bond is suggested to exhibit no significant temperature dependence, in contrast to that in the direction perpendicular to the bond. Thus, the strong covalency of the Ge-O bond can have a large influence on the temperature dependence of thermal vibration of the O atom.

A time-dependent order parameter for ultrafast photoinduced phase transitions.

PubMed

Beaud, P; Caviezel, A; Mariager, S O; Rettig, L; Ingold, G; Dornes, C; Huang, S-W; Johnson, J A; Radovic, M; Huber, T; Kubacka, T; Ferrer, A; Lemke, H T; Chollet, M; Zhu, D; Glownia, J M; Sikorski, M; Robert, A; Wadati, H; Nakamura, M; Kawasaki, M; Tokura, Y; Johnson, S L; Staub, U

2014-10-01

Strongly correlated electron systems often exhibit very strong interactions between structural and electronic degrees of freedom that lead to complex and interesting phase diagrams. For technological applications of these materials it is important to learn how to drive transitions from one phase to another. A key question here is the ultimate speed of such phase transitions, and to understand how a phase transition evolves in the time domain. Here we apply time-resolved X-ray diffraction to directly measure the changes in long-range order during ultrafast melting of the charge and orbitally ordered phase in a perovskite manganite. We find that although the actual change in crystal symmetry associated with this transition occurs over different timescales characteristic of the many electronic and vibrational coordinates of the system, the dynamics of the phase transformation can be well described using a single time-dependent 'order parameter' that depends exclusively on the electronic excitation.

Activity-dependent stochastic resonance in recurrent neuronal networks

NASA Astrophysics Data System (ADS)

Volman, Vladislav

2009-03-01

An important source of noise for neuronal networks is that of the stochastic nature of synaptic transmission. In particular, there can occur spontaneous asynchronous release of neurotransmitter at a rate that is strongly dependent on the presynaptic Ca2+ concentration and hence strongly dependent on the rate of spike induced Ca2+. Here it is shown that this noise can lead to a new form of stochastic resonance for local circuits consisting of roughly 100 neurons - a ``microcolumn''- coupled via noisy plastic synapses. Furthermore, due to the plastic coupling and activity-dependent noise component, the detection of weak stimuli will also depend on the structure of the latter. In addition, the circuit can exhibit short-term memory, by which we mean that spiking will continue to occur for a transient period following removal of the stimulus. These results can be directly tested in experiments on cultured networks.

Coulomb-free and Coulomb-distorted recolliding quantum orbits in photoelectron holography

NASA Astrophysics Data System (ADS)

Maxwell, A. S.; Figueira de Morisson Faria, C.

2018-06-01

We perform a detailed analysis of the different types of orbits in the Coulomb quantum orbit strong-field approximation (CQSFA), ranging from direct to those undergoing hard collisions. We show that some of them exhibit clear counterparts in the standard formulations of the strong-field approximation for direct and rescattered above-threshold ionization, and show that the standard orbit classification commonly used in Coulomb-corrected models is over-simplified. We identify several types of rescattered orbits, such as those responsible for the low-energy structures reported in the literature, and determine the momentum regions in which they occur. We also find formerly overlooked interference patterns caused by backscattered Coulomb-corrected orbits and assess their effect on photoelectron angular distributions. These orbits improve the agreement of photoelectron angular distributions computed with the CQSFA with the outcome of ab initio methods for high energy phtotoelectrons perpendicular to the field polarization axis.

Self-homodyne measurement of a dynamic Mollow triplet in the solid state

NASA Astrophysics Data System (ADS)

Fischer, Kevin A.; Müller, Kai; Rundquist, Armand; Sarmiento, Tomas; Piggott, Alexander Y.; Kelaita, Yousif; Dory, Constantin; Lagoudakis, Konstantinos G.; Vučković, Jelena

2016-03-01

The study of the light-matter interaction at the quantum scale has been enabled by the cavity quantum electrodynamics (CQED) architecture, in which a quantum two-level system strongly couples to a single cavity mode. Originally implemented with atoms in optical cavities, CQED effects are now also observed with artificial atoms in solid-state environments. Such realizations of these systems exhibit fast dynamics, making them attractive candidates for devices including modulators and sources in high-throughput communications. However, these systems possess large photon out-coupling rates that obscure any quantum behaviour at large excitation powers. Here, we have used a self-homodyning interferometric technique that fully employs the complex mode structure of our nanofabricated cavity to observe a quantum phenomenon known as the dynamic Mollow triplet. We expect this interference to facilitate the development of arbitrary on-chip quantum state generators, thereby strongly influencing quantum lithography, metrology and imaging.

Exploring the charge localization and band gap opening of borophene: a first-principles study.

PubMed

Kistanov, Andrey A; Cai, Yongqing; Zhou, Kun; Srikanth, Narasimalu; Dmitriev, Sergey V; Zhang, Yong-Wei

2018-01-18

Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene. This unique feature of borophene implies new routes for charge delocalization and band gap opening. Herein, using first-principles calculations, we explore the routes to localize the carriers and open the band gap of borophene via chemical functionalization, ribbon construction, and defect engineering. The metallicity of borophene is found to be remarkably robust against H- and F-functionalization and the presence of vacancies. Interestingly, a strong odd-even oscillation of the electronic structure with width is revealed for H-functionalized borophene nanoribbons, while an ultra-high work function (∼7.83 eV) is found for the F-functionalized borophene due to its strong charge transfer to the atomic adsorbates.

Structural analysis and evaluation of actual PC bridge using 950 keV/3.95 MeV X-band linacs

NASA Astrophysics Data System (ADS)

Takeuchi, H.; Yano, R.; Ozawa, I.; Mitsuya, Y.; Dobashi, K.; Uesaka, M.; Kusano, J.; Oshima, Y.; Ishida, M.

2017-07-01

In Japan, bridges constructed during the strong economic growth era are facing an aging problem and advanced maintenance methods have become strongly required recently. To meet this demand, we develop the on-site inspection system using 950 keV/3.95 MeV X-band (9.3 GHz) linac X-ray sources. These systems can visualize in seconds the inner states of bridges, including cracks of concrete, location and state of tendons (wires) and other imperfections. At the on-site inspections, 950 keV linac exhibited sufficient performance. But, for thicker concrete, it is difficult to visualize the internal state by 950 keV linac. Therefore, we proceeded the installation of 3.95 MeV linac for on-site bridge inspection. In addition, for accurate evaluation, verification on the parallel motion CT technique and FEM analysis are in progress.

Floquet spectrum and driven conductance in Dirac materials: Effects of Landau-Zener-Stückelberg-Majorana interferometry

NASA Astrophysics Data System (ADS)

Rodionov, Ya. I.; Kugel, K. I.; Nori, Franco

2016-11-01

Using the Landau-Zener-Stückelberg-Majorana-type (LZSM) semiclassical approach, we study both graphene and a thin film of a Weyl semimetal subjected to a strong ac electromagnetic field. The spectrum of quasienergies in the Weyl semimetal turns out to be similar to that of a graphene sheet. It has been predicted qualitatively that the transport properties of strongly irradiated graphene oscillate as a function of the radiation intensity [S. V. Syzranov et al., Phys. Rev. B 88, 241112 (2013)], 10.1103/PhysRevB.88.241112. Here we obtain rigorous quantitative results for a driven linear conductance of graphene and a thin film of a Weyl semimetal. The exact quantitative structure of oscillations exhibits two contributions. The first one is a manifestation of the Ramsauer-Townsend effect, while the second contribution is a consequence of the LZSM interference defining the spectrum of quasienergies.

Texture design for microwave dielectric (Ca0.7Nd0.3)0.87TiO3 ceramics through reactive-templated grain growth.

PubMed

Tani, Toshihiko; Takeuchi, Tsuguto

2015-06-01

Plate-like Ca 3 Ti 2 O 7 (CT) and Nd 2 Ti 2 O 7 (NT) particles were synthesized in molten salts and used as reactive templates for the preparation of highly textured (Ca 0.7 Nd 0.3 ) 0.87 TiO 3 bulk ceramics (CNT) with preferred pseudocubic 〈100〉 and 〈110〉 orientations, respectively. During flux growth CT and NT particles developed facets parallel to the pseudocubic {100} and {110} planes, respectively, in a perovskite unit cell, since those planes correspond to the interlayers of the layered perovskite-type crystal structures. Complementary reactants for the CNT stoichiometry were wet-mixed with the reactive templates and the slurries were tape-cast. Then stacked tapes were heat-treated for dense single-phase CNT ceramics with a distorted and A-site deficient regular perovskite-type structure. The CNT ceramics prepared with CT and NT reactive templates exhibited strong pseudocubic 100- and 110-family x-ray diffraction peaks, respectively, with other peaks drastically suppressed when non-perovskite sources were used as complementary reactants. The textured ceramics possess unique microstructures; as either parallel or obliquely stacked block structures with a pseudocubic {100} plane faceted. The pseudocubic {100}-and {110}-textured CNT ceramics exhibited ∼10 and ∼20% higher products of the dielectric quality factor and frequency, Q · f , respectively, than conventional ceramic sintered at the same temperature. When Q · f is compared based on the same grain size, the {100}-textured CNT exhibited 27% higher values than non-textured while relative permittivity and temperature coefficient of resonant frequency were of similar values. Simple geometrical relationships between electric field and penetrated pseudocubic { hk 0}-type grain boundaries must lead to the reduced scattering and dielectric loss.

Structure Controlled Long-Range Sequential Tunneling in Carbon-Based Molecular Junctions.

PubMed

Morteza Najarian, Amin; McCreery, Richard L

2017-04-25

Carbon-based molecular junctions consisting of aromatic oligomers between conducting sp 2 hybridized carbon electrodes exhibit structure-dependent current densities (J) when the molecular layer thickness (d) exceeds ∼5 nm. All four of the molecular structures examined exhibit an unusual, nonlinear ln J vs bias voltage (V) dependence which is not expected for conventional coherent tunneling or activated hopping mechanisms. All molecules exhibit a weak temperature dependence, with J increasing typically by a factor of 2 over the range of 200-440 K. Fluorene and anthraquinone show linear plots of ln J vs d with nearly identical J values for the range d = 3-10 nm, despite significant differences in their free-molecule orbital energy levels. The observed current densities for anthraquinone, fluorene, nitroazobenzene, and bis-thienyl benzene for d = 7-10 nm show no correlation with occupied (HOMO) or unoccupied (LUMO) molecular orbital energies, contrary to expectations for transport mechanisms based on the offset between orbital energies and the electrode Fermi level. UV-vis absorption spectroscopy of molecular layers bonded to carbon electrodes revealed internal energy levels of the chemisorbed films and also indicated limited delocalization in the film interior. The observed current densities correlate well with the observed UV-vis absorption maxima for the molecular layers, implying a transport mechanism determined by the HOMO-LUMO energy gap. We conclude that transport in carbon-based aromatic molecular junctions is consistent with multistep tunneling through a barrier defined by the HOMO-LUMO gap, and not by charge transport at the electrode interfaces. In effect, interfacial "injection" at the molecule/electrode interfaces is not rate limiting due to relatively strong electronic coupling, and transport is controlled by the "bulk" properties of the molecular layer interior.

Analyzing structure-function relationships of artificial and cancer-associated PARP1 variants by reconstituting TALEN-generated HeLa PARP1 knock-out cells.

PubMed

Rank, Lisa; Veith, Sebastian; Gwosch, Eva C; Demgenski, Janine; Ganz, Magdalena; Jongmans, Marjolijn C; Vogel, Christopher; Fischbach, Arthur; Buerger, Stefanie; Fischer, Jan M F; Zubel, Tabea; Stier, Anna; Renner, Christina; Schmalz, Michael; Beneke, Sascha; Groettrup, Marcus; Kuiper, Roland P; Bürkle, Alexander; Ferrando-May, Elisa; Mangerich, Aswin

2016-12-01

Genotoxic stress activates PARP1, resulting in the post-translational modification of proteins with poly(ADP-ribose) (PAR). We genetically deleted PARP1 in one of the most widely used human cell systems, i.e. HeLa cells, via TALEN-mediated gene targeting. After comprehensive characterization of these cells during genotoxic stress, we analyzed structure-function relationships of PARP1 by reconstituting PARP1 KO cells with a series of PARP1 variants. Firstly, we verified that the PARP1\\E988K mutant exhibits mono-ADP-ribosylation activity and we demonstrate that the PARP1\\L713F mutant is constitutively active in cells. Secondly, both mutants exhibit distinct recruitment kinetics to sites of laser-induced DNA damage, which can potentially be attributed to non-covalent PARP1-PAR interaction via several PAR binding motifs. Thirdly, both mutants had distinct functional consequences in cellular patho-physiology, i.e. PARP1\\L713F expression triggered apoptosis, whereas PARP1\\E988K reconstitution caused a DNA-damage-induced G2 arrest. Importantly, both effects could be rescued by PARP inhibitor treatment, indicating distinct cellular consequences of constitutive PARylation and mono(ADP-ribosyl)ation. Finally, we demonstrate that the cancer-associated PARP1 SNP variant (V762A) as well as a newly identified inherited PARP1 mutation (F304L\\V762A) present in a patient with pediatric colorectal carcinoma exhibit altered biochemical and cellular properties, thereby potentially supporting human carcinogenesis. Together, we establish a novel cellular model for PARylation research, by revealing strong structure-function relationships of natural and artificial PARP1 variants. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

ESR evidence for 2 coexisting liquid phases in deeply supercooled bulk water

PubMed Central

Banerjee, D.; Bhat, S. N.; Bhat, S. V.; Leporini, D.

2009-01-01

Using electron spin resonance spectroscopy (ESR), we measure the rotational mobility of probe molecules highly diluted in deeply supercooled bulk water and negligibly constrained by the possible ice fraction. The mobility increases above the putative glass transition temperature of water, Tg = 136 K, and smoothly connects to the thermodynamically stable region by traversing the so called “no man's land” (the range 150–235 K), where it is believed that the homogeneous nucleation of ice suppresses the liquid water. Two coexisting fractions of the probe molecules are evidenced. The 2 fractions exhibit different mobility and fragility; the slower one is thermally activated (low fragility) and is larger at low temperatures below a fragile-to-strong dynamic cross-over at ≈225 K. The reorientation of the probe molecules decouples from the viscosity below ≈225 K. The translational diffusion of water exhibits a corresponding decoupling at the same temperature [Chen S-H, et al. (2006) The violation of the Stokes–Einstein relation in supercooled water. Proc Natl Acad Sci USA 103:12974–12978]. The present findings are consistent with key issues concerning both the statics and the dynamics of supercooled water, namely the large structural fluctuations [Poole PH, Sciortino F, Essmann U, Stanley HE (1992) Phase behavior of metastable water. Nature 360:324–328] and the fragile-to-strong dynamic cross-over at ≈228 K [Ito K, Moynihan CT, Angell CA (1999) Thermodynamic determination of fragility in liquids and a fragile-to-strong liquid transition in water. Nature 398:492–494]. PMID:19556546

The tropopause inversion layer in models and analyses

NASA Astrophysics Data System (ADS)

Birner, T.; Sankey, D.; Shepherd, T. G.

2006-07-01

Recent high-resolution radiosonde climatologies have revealed a tropopause inversion layer (TIL) in the extratropics: temperature strongly increases just above a sharp local cold point tropopause. Here, it is asked to what extent a TIL exists in current general circulation models (GCMs) and meteorological analyses. Only a weak hint of a TIL exists in NCEP/NCAR reanalysis data. In contrast, the Canadian Middle Atmosphere Model (CMAM), a comprehensive GCM, exhibits a TIL of realistic strength. However, in data assimilation mode CMAM exhibits a much weaker TIL, especially in the Southern Hemisphere where only coarse satellite data are available. The discrepancy between the analyses and the GCM is thus hypothesized to be mainly due to data assimilation acting to smooth the observed strong curvature in temperature around the tropopause. This is confirmed in the reanalysis where the stratification around the tropopause exhibits a strong discontinuity at the start of the satellite era.

Collective Modes in a Trapped Gas from Second-Order Hydrodynamics

NASA Astrophysics Data System (ADS)

Lewis, William; Romatschke, Paul

Navier-Stokes equations are often used to analyze collective oscillations and expansion dynamics of strongly interacting quantum gases. However, their use, for example, in precision determination of transport properties such as the ratio shear viscosity to entropy density (η / s) in strongly interacting Fermi gases problematic. Second-order hydrodynamics addresses this by promoting the viscous stress tensor to a hydrodynamic variable relaxing to the Navier-Stokes form on a timescale τπ. We derive frequencies, damping rates, and spatial structure of collective oscillations up to the decapole mode of a harmonically trapped gas in this framework. We find damping of higher-order modes (i.e. beyond quadrupolar) exhibits greater sensitivity to shear viscosity. Thus measurement of the hexapolar mode, for example, may lead to a stronger experimental constraint on η / s . Additionally, we find ``non-hydrodynamic'' modes not contained in a Navier-Stokes description. We calculate excitation amplitudes of non-hydrodynamic modes demonstrating they should be observable. Non-hydrodynamic modes may have implications for the hydrodynamization timescale, the existence of quasi-particles, and universal transport behavior in strongly interacting quantum fluids.

Ambipolar Landau levels and strong band-selective carrier interactions in monolayer WSe2

NASA Astrophysics Data System (ADS)

Gustafsson, Martin V.; Yankowitz, Matthew; Forsythe, Carlos; Rhodes, Daniel; Watanabe, Kenji; Taniguchi, Takashi; Hone, James; Zhu, Xiaoyang; Dean, Cory R.

2018-05-01

Monolayers (MLs) of transition-metal dichalcogenides (TMDs) exhibit unusual electrical behaviour under magnetic fields due to their intrinsic spin-orbit coupling and lack of inversion symmetry1-15. Although recent experiments have also identified the critical role of carrier interactions within these materials11,15, a complete mapping of the ambipolar Landau level (LL) sequence has remained elusive. Here we use single-electron transistors (SETs)16,17 to perform LL spectroscopy in ML WSe2, and provide a comprehensive picture of the electronic structure of a ML TMD for both electrons and holes. We find that the LLs differ notably between the two bands, and follow a unique sequence in the valence band (VB) that is dominated by strong Zeeman effects. The Zeeman splitting in the VB is several times higher than the cyclotron energy, far exceeding the predictions of a single-particle model and, moreover, tunes significantly with doping15. This implies exceptionally strong many-body interactions, and suggests that ML WSe2 can serve as a host for new correlated-electron phenomena.

Flow in Atherosclerotic Blood Vessels

NASA Astrophysics Data System (ADS)

Berger, Stanley A.; Stroud, Jenn S.

2000-11-01

Atherosclerotic lesions occur in arteries where there are major changes in flow structure, e.g. bifurcations and junctions. The reduction of vessel lumen alters the flow, including the mechanical forces on the walls. We have examined the flow in carotid artery bifurcations with realistic plaque contours. The unsteady, incompressible, Navier-Stokes equations are solved in finite-volume form. Steady and pulsatile flows have been analyzed for laminar and turbulent flows, using for the latter a low-Reynolds number k- ɛ model and a k-ω model. Non-Newtonian viscosity is also considered using a power-law model. In general the very irregular contours of the vessels lead to recirculating regions, strong spatial variations of wall shear stresses, and in some cases, vortex shedding. Even steady inlet flow exhibits fluctuating, unsteady behavior. Neither turbulence models captures all the physics of the flow. The flow, in fact, appears to be transitional and not fully turbulent. For unsteady flow, there are also strong temporal variations of normal and shear stresses, which together with the strong spatial variations, has important implications for the onset and progression of atherosclerotic disease.

A one-pot gold seed-assisted synthesis of gold/platinum wire nanoassemblies and their enhanced electrocatalytic activity for the oxidation of oxalic acid

NASA Astrophysics Data System (ADS)

Bai, Juan; Fang, Chun-Long; Liu, Zong-Huai; Chen, Yu

2016-01-01

Three-dimensional (3D) noble metal nanoassemblies composed of one-dimensional (1D) nanowires have been attracting much interest due to the unique physical and chemical properties of 1D nanowires as well as the particular interconnected open-pore structure of 3D nanoassemblies. In this work, well-defined Au/Pt wire nanoassemblies were synthesized by using a facile NaBH4 reduction method in the presence of a branched form of polyethyleneimine (PEI). A study of the growth mechanism indicated the morphology of the final product to be highly related to the molecular structure of the polymeric amine. Also, the preferred Pt-on-Pt deposition contributed to the formation of the 1D Pt nanowires. The Au/Pt wire nanoassemblies were functionalized with PEI at the same time that these nanoassemblies were synthesized due to the strong N-Pt bond. The chemically functionalized Au/Pt wire nanoassemblies exhibited better electrocatalytic activity for the electro-oxidation of oxalic acid than did commercial Pt black.Three-dimensional (3D) noble metal nanoassemblies composed of one-dimensional (1D) nanowires have been attracting much interest due to the unique physical and chemical properties of 1D nanowires as well as the particular interconnected open-pore structure of 3D nanoassemblies. In this work, well-defined Au/Pt wire nanoassemblies were synthesized by using a facile NaBH4 reduction method in the presence of a branched form of polyethyleneimine (PEI). A study of the growth mechanism indicated the morphology of the final product to be highly related to the molecular structure of the polymeric amine. Also, the preferred Pt-on-Pt deposition contributed to the formation of the 1D Pt nanowires. The Au/Pt wire nanoassemblies were functionalized with PEI at the same time that these nanoassemblies were synthesized due to the strong N-Pt bond. The chemically functionalized Au/Pt wire nanoassemblies exhibited better electrocatalytic activity for the electro-oxidation of oxalic acid than did commercial Pt black. Electronic supplementary information (ESI) available: Experimental details and additional physical characterization. See DOI: 10.1039/c5nr08150e

Optical characteristics of sol-gel derived M3SiO5:Eu3+ (M = Sr, Ca and Mg) nanophosphors for display device technology

NASA Astrophysics Data System (ADS)

Singh, Devender; Sheoran, Suman; Bhagwan, Shri; Kadyan, Sonika

2016-12-01

A series of trivalent europium-doped M3SiO5 (M = Sr, Ca and Mg) phosphors were synthesized using sol-gel process at 950°C. Samples were further reheated at high temperature to study the effect of reheating on crystal structure and optical characteristics. X-ray diffraction measurement of these materials was carried out to know the crystal structure. Diffraction pattern showed monoclinic structure having space group Cm for Ca3SiO5 materials. However, tetragonal phase with space group P4/ncc was observed for Sr3SiO5 materials. Mg3SiO5 material show mixed diffraction peaks at 950 and 1,150°C. Transmission electron microscopic analysis was used to estimate the particle size of silicates. Photoluminescence emission spectra were recorded to check the luminescence properties of prepared materials. These phosphors exhibited a strong orange-red light under excitation at 395 nm. The prepared phosphors exhibited most intense peak in 610-620 nm region due to the 5D0→7F2 transition of europium (III) ion available in lattice. To overcome the deficiency of red silicates, M3SiO5 materials were explored and they might be integrated with ultraviolet LEDs to generate light which may be suitable for display applications.

Impact of structure and morphology of nanostructured ceria coating on AISI 304 oxidation kinetics

NASA Astrophysics Data System (ADS)

Aadhavan, R.; Suresh Babu, K.

2017-07-01

Nanostructured ceria-based coatings are shown to be protective against high-temperature oxidation of AISI 304 due to the dynamics of oxidation state and associated defects. However, the processing parameters of deposition have a strong influence in determining the structural and morphological aspects of ceria. The present work focuses on the effect of variation in substrate temperature (50-300 °C) and deposition rate (0.1-50 Å/s) of ceria in electron beam physical vapour evaporation method and correlates the changes in structure and morphology to high-temperature oxidation protection. Unlike deposition rate, substrate temperature exhibited a profound influence on crystallite size (7-18 nm) and oxygen vacancy concentration. Upon isothermal oxidation at 1243 K for 24 h, bare AISI 304 exhibited a linear mass gain with a rate constant of 3.0 ± 0.03 × 10-3 kg2 m-4 s-1 while ceria coating lowered the kinetics by 3-4 orders. Though the thickness of the coating was kept constant at 2 μm, higher deposition rate offered one order lower protection due to the porous nature of the coating. Variation in the substrate temperature modulated the porosity as well as oxygen vacancy concentration and displayed the best protection for coatings deposited at moderate substrate temperature. The present work demonstrates the significance of selecting appropriate processing parameters to obtain the required morphology for efficient high-temperature oxidation protection.

Wintertime Boundary Layer Structure in the Grand Canyon.

NASA Astrophysics Data System (ADS)

Whiteman, C. David; Zhong, Shiyuan; Bian, Xindi

1999-08-01

Wintertime temperature profiles in the Grand Canyon exhibit a neutral to isothermal stratification during both daytime and nighttime, with only rare instances of actual temperature inversions. The canyon warms during daytime and cools during nighttime more or less uniformly through the canyon's entire depth. This weak stability and temperature structure evolution differ from other Rocky Mountain valleys, which develop strong nocturnal inversions and exhibit convective and stable boundary layers that grow upward from the valley floor. Mechanisms that may be responsible for the different behavior of the Grand Canyon are discussed, including the possibility that the canyon atmosphere is frequently mixed to near-neutral stratification when cold air drains into the top of the canyon from the nearby snow-covered Kaibab Plateau. Another feature of canyon temperature profiles is the sharp inversions that often form near the canyon rims. These are generally produced when warm air is advected over the canyon in advance of passing synoptic-scale ridges.Wintertime winds in the main canyon are not classical diurnal along-valley wind systems. Rather, they are driven along the canyon axis by the horizontal synoptic-scale pressure gradient that is superimposed along the canyon's axis by passing synoptic-scale weather disturbances. They may thus bring winds into the canyon from either end at any time of day.The implications of the observed canyon boundary layer structure for air pollution dispersion are discussed.

Highly Efficient Broadband Yellow Phosphor Based on Zero-Dimensional Tin Mixed-Halide Perovskite.

PubMed

Zhou, Chenkun; Tian, Yu; Yuan, Zhao; Lin, Haoran; Chen, Banghao; Clark, Ronald; Dilbeck, Tristan; Zhou, Yan; Hurley, Joseph; Neu, Jennifer; Besara, Tiglet; Siegrist, Theo; Djurovich, Peter; Ma, Biwu

2017-12-27

Organic-inorganic hybrid metal halide perovskites have emerged as a highly promising class of light emitters, which can be used as phosphors for optically pumped white light-emitting diodes (WLEDs). By controlling the structural dimensionality, metal halide perovskites can exhibit tunable narrow and broadband emissions from the free-exciton and self-trapped excited states, respectively. Here, we report a highly efficient broadband yellow light emitter based on zero-dimensional tin mixed-halide perovskite (C 4 N 2 H 14 Br) 4 SnBr x I 6-x (x = 3). This rare-earth-free ionically bonded crystalline material possesses a perfect host-dopant structure, in which the light-emitting metal halide species (SnBr x I 6-x 4- , x = 3) are completely isolated from each other and embedded in the wide band gap organic matrix composed of C 4 N 2 H 14 Br - . The strongly Stokes-shifted broadband yellow emission that peaked at 582 nm from this phosphor, which is a result of excited state structural reorganization, has an extremely large full width at half-maximum of 126 nm and a high photoluminescence quantum efficiency of ∼85% at room temperature. UV-pumped WLEDs fabricated using this yellow emitter together with a commercial europium-doped barium magnesium aluminate blue phosphor (BaMgAl 10 O 17 :Eu 2+ ) can exhibit high color rendering indexes of up to 85.

CsSnI[subscript 3]: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chung, In; Song, Jung-Hwan; Im, Jino

CsSnI{sub 3} is an unusual perovskite that undergoes complex displacive and reconstructive phase transitions and exhibits near-infrared emission at room temperature. Experimental and theoretical studies of CsSnI{sub 3} have been limited by the lack of detailed crystal structure characterization and chemical instability. Here we describe the synthesis of pure polymorphic crystals, the preparation of large crack-/bubble-free ingots, the refined single-crystal structures, and temperature-dependent charge transport and optical properties of CsSnI{sub 3}, coupled with ab initio first-principles density functional theory (DFT) calculations. In situ temperature-dependent single-crystal and synchrotron powder X-ray diffraction studies reveal the origin of polymorphous phase transitions of CsSnI{submore » 3}. The black orthorhombic form of CsSnI{sub 3} demonstrates one of the largest volumetric thermal expansion coefficients for inorganic solids. Electrical conductivity, Hall effect, and thermopower measurements on it show p-type metallic behavior with low carrier density, despite the optical band gap of 1.3 eV. Hall effect measurements of the black orthorhombic perovskite phase of CsSnI{sub 3} indicate that it is a p-type direct band gap semiconductor with carrier concentration at room temperature of {approx} 10{sup 17} cm{sup -3} and a hole mobility of {approx} 585 cm{sup 2} V{sup -1} s{sup -1}. The hole mobility is one of the highest observed among p-type semiconductors with comparable band gaps. Its powders exhibit a strong room-temperature near-IR emission spectrum at 950 nm. Remarkably, the values of the electrical conductivity and photoluminescence intensity increase with heat treatment. The DFT calculations show that the screened-exchange local density approximation-derived band gap agrees well with the experimentally measured band gap. Calculations of the formation energy of defects strongly suggest that the electrical and light emission properties possibly result from Sn defects in the crystal structure, which arise intrinsically. Thus, although stoichiometric CsSnI{sub 3} is a semiconductor, the material is prone to intrinsic defects associated with Sn vacancies. This creates highly mobile holes which cause the materials to appear metallic.« less

Memory and Mourning: An Exhibit History

ERIC Educational Resources Information Center

Eberle, Scott G.

2005-01-01

Mounted by the Strong Museum in Rochester, New York, in 1993, and traveling nationally thereafter, the exhibit Memory and Mourning provided historical and contemporary perspectives to help museum guests explore their own reactions to loss and grief. In the process the exhibit's development team encountered a range of philosophical, historical,…

Polymer nanoimprinting using an anodized aluminum mold for structural coloration

NASA Astrophysics Data System (ADS)

Kikuchi, Tatsuya; Nishinaga, Osamu; Natsui, Shungo; Suzuki, Ryosuke O.

2015-06-01

Polymer nanoimprinting of submicrometer-scale dimple arrays with structural coloration was demonstrated. Highly ordered aluminum dimple arrays measuring 530-670 nm in diameter were formed on an aluminum substrate via etidronic acid anodizing at 210-270 V and subsequent anodic oxide dissolution. The nanostructured aluminum surface led to bright structural coloration with a rainbow spectrum, and the reflected wavelength strongly depends on the angle of the specimen and the period of the dimple array. The reflection peak shifts gradually with the dimple diameter toward longer wavelength, reaching 800 nm in wavelength at 670 nm in diameter. The shape of the aluminum dimple arrays were successfully transferred to a mercapto-ester ultra-violet curable polymer via self-assembled monolayer coating and polymer replications using a nanoimprinting technique. The nanostructured polymer surfaces with positively and negatively shaped dimple arrays also exhibited structural coloration based on the periodic nanostructure, and reflected light mostly in the visible region, 400-800 nm. This nanostructuring with structural coloration can be easily realized by simple techniques such as anodizing, SAM coating, and nanoimprinting.

Synthesis and Characterization of Pure Copper Nanostructures Using Wood Inherent Architecture as a Natural Template

NASA Astrophysics Data System (ADS)

Dong, Youming; Wang, Kaili; Tan, Yi; Wang, Qingchun; Li, Jianzhang; Mark, Hughes; Zhang, Shifeng

2018-04-01

The inherent sophisticated structure of wood inspires researchers to use it as a natural template for synthesizing functional nanoparticles. In this study, pure copper nanoparticles were synthesized using poplar wood as a natural inexpensive and renewable template. The crystal structure and morphologies of the copper nanoparticles were characterized by X-ray diffraction and field emission scanning electron microscopy. The optical properties, antibacterial properties, and stability of the hybrid wood materials were also tested. Due to the hierarchical and anisotropic structure and electron-rich components of wood, pure copper nanoparticles with high stability were synthesized with fcc structure and uniform sizes and then assembled into corncob-like copper deposits along the wood cell lumina. The products of nanoparticles depended strongly on the initial OH- concentration. With an increase in OH- concentration, Cu2O gradually decreased and Cu remained. Due to the restrictions inherent in wood structure, the derived Cu nanoparticles showed similar grain size in spite of increased Cu2+ concentration. This combination of Cu nanostructures and wood exhibited remarkable optical and antibacterial properties.

Structural power and the evolution of collective fairness in social networks.

PubMed

Santos, Fernando P; Pacheco, Jorge M; Paiva, Ana; Santos, Francisco C

2017-01-01

From work contracts and group buying platforms to political coalitions and international climate and economical summits, often individuals assemble in groups that must collectively reach decisions that may favor each part unequally. Here we quantify to which extent our network ties promote the evolution of collective fairness in group interactions, modeled by means of Multiplayer Ultimatum Games (MUG). We show that a single topological feature of social networks-which we call structural power-has a profound impact on the tendency of individuals to take decisions that favor each part equally. Increased fair outcomes are attained whenever structural power is high, such that the networks that tie individuals allow them to meet the same partners in different groups, thus providing the opportunity to strongly influence each other. On the other hand, the absence of such close peer-influence relationships dismisses any positive effect created by the network. Interestingly, we show that increasing the structural power of a network leads to the appearance of well-defined modules-as found in human social networks that often exhibit community structure-providing an interaction environment that maximizes collective fairness.

Magnetization reversal process in (Sm, Dy, Gd) (Co, Fe, Cu, Zr)z magnets with different cellular structures

NASA Astrophysics Data System (ADS)

Liu, Lei; Liu, Zhuang; Zhang, Xin; Feng, Yanping; Wang, Chunxiao; Sun, Yingli; Lee, Don; Yan, Aru; Wu, Qiong

2017-05-01

Magnetization reversal mechanism is found to vary with cellular structures by a comparative study of the magnetization processes of three (Sm, Dy, Gd) (Co, Fe, Cu, Zr)z magnets with different cellular structures. Analysis of domain walls, initial magnetization curves and recoil loops indicates that the morphology of cellular structure has a significant effect on the magnetization process, besides the obvious connection to the difference of domain energy density between cell boundary phase (CBP) and main phase. The magnetization of Sample 2 (with a moderate cell size and uniformly continuous CBPs) behaves as a strong coherence domain-wall pinning effect to the domain wall and lead to a highest coercivity in the magnet. The magnetization of Sample 1 (with thin and discontinuous CBPs) shows an inconsistent pinning effect to the domain wall while that of Sample 3 (with thick and aggregate CBPs) exhibits a two-phase separation magnetization. Both the two cases lead to lower coercivities. A simplified model is given as well to describe the relationships among cellular structure and magnetization behavior.

Benthic community structure, diversity, and productivity in the shallow Barents Sea bank (Svalbard Bank).

PubMed

Kędra, Monika; Renaud, Paul E; Andrade, Hector; Goszczko, Ilona; Ambrose, William G

2013-01-01

The Barents Sea is among the most productive areas in the world oceans, and its shallow banks exhibit particularly high rates of primary productivity reaching over 300 g C m -2 year -1 . Our study focused on the Svalbard Bank, an important feeding area for fishes and whales. In order to investigate how benthic community structure and benthic secondary production vary across environmental gradients and through time, we sampled across the bank and compared results with a similar study conducted 85 years ago. Considerable variability in community structure and function across bank corresponded with differences in the physical structure of the habitat, including currents, sedimentation regimes and sediment type, and overlying water masses. Despite an intensive scallop fishery and climatic shifts that have taken place since the last survey in the 1920s, benthic community structure was very similar to that from the previous survey, suggesting strong system resilience. Primary and secondary production over shallow banks plays a large role in the Barents Sea and may act as a carbon subsidy to surrounding fish populations, of which many are of commercial importance.

Structure characterization, photoluminescence and dielectric properties of a new hybrid compound containing chlorate anions of zincate (II)

NASA Astrophysics Data System (ADS)

Lassoued, Mohamed Saber; Abdelbaky, Mohammed S. M.; Ben Soltan, Wissem; Lassoued, Abdelmajid; Ammar, Salah; Gadri, Abdellatif; Ben Salah, Abdelhamid; García-Granda, Santiago

2018-04-01

A new hybrid compound, bis (2-aminophenylenamonium) tetrachlorozincate (II), was synthesized and formulated as (C6H9N2)2ZnCl4. Its crystal structure was solved by single crystal X-ray diffraction reveling that compound crystallizes in the monoclinic system, space group C2/c (N°: 15) with cell parameters a = 7.4957(4) Å, b = 25.6837(15) Å, c = 9.4041(5) Å, β = 94.35(0)°, V = 1805.23(45) Å3. Their atomic arrangement can be described as an alternation of inorganic and organic layers, [ZnCl4]2- tetrahedral anions and 2-aminophenylenamonium cations. The cohesion of the atomic arrangement is ensured by hydrogen bonds (strong Nsbnd H⋯N and weak Nsbnd H⋯Cl) and π-π stacking interactions between identical antiparallel organic moieties. In optical transmission and photoluminescence measurements, this material exhibit two absorption bands (253 and 316 nm) and a strong emission line (390 nm), while the thermal analysis disclosed a phase transition at 420-445 K previously to the sample decomposition at 476 K. Finally, electrical measurements were performed to discuss the phase-transition mechanism.

Spatial discrimination of persistent EUV oscillations in a hot waning light bridge

NASA Astrophysics Data System (ADS)

Walsh, D.; Yuan, R. W.

2016-10-01

A light bridge is usually formed as a lower atmospheric structure in nascent or decaying sunspots; it divides the umbra into separate regions. Convection, which is normally suppressed by a sunspot's strong magnetic field, is partially restored and upflows are usually observed at the spine of a bridge with downflows (or return flows) at the two flanks. This study outlines observations a light bridge unusually sustained at coronal temperatures. Viewed in AR11520 on 12th July 2012 by the High Resolution Coronal Imager (HiC) and AIA/SDO, the EUV emission intensity exhibits two persistent oscillations. The approximate 5-minute oscillations are distributed along the spine of the light bridge whereas sub-minute oscillations are distinctively co-spatial along each bridge flank (though there is a distinct time-lag between them). This indicates strongly that (i) the oscillatory driver at the flanks is connected with the collective interactions between magnetic fields of the bridge and the sunspot itself and (ii) the internal magnetic structure of the bridge is twisted. The presentation will outline the distinct oscillatory maps generated and provide insight into determining the magnetic morphology until the bridge wans several hours later.

Collective behavior of stock price movements in an emerging market

NASA Astrophysics Data System (ADS)

Pan, Raj Kumar; Sinha, Sitabhra

2007-10-01

To investigate the universality of the structure of interactions in different markets, we analyze the cross-correlation matrix C of stock price fluctuations in the National Stock Exchange (NSE) of India. We find that this emerging market exhibits strong correlations in the movement of stock prices compared to developed markets, such as the New York Stock Exchange (NYSE). This is shown to be due to the dominant influence of a common market mode on the stock prices. By comparison, interactions between related stocks, e.g., those belonging to the same business sector, are much weaker. This lack of distinct sector identity in emerging markets is explicitly shown by reconstructing the network of mutually interacting stocks. Spectral analysis of C for NSE reveals that, the few largest eigenvalues deviate from the bulk of the spectrum predicted by random matrix theory, but they are far fewer in number compared to, e.g., NYSE. We show this to be due to the relative weakness of intrasector interactions between stocks, compared to the market mode, by modeling stock price dynamics with a two-factor model. Our results suggest that the emergence of an internal structure comprising multiple groups of strongly coupled components is a signature of market development.