bluuebunny/crossref_metadata_2025 huggingface dataset:
Potent inhibition of cyclic diadenylate monophosphate cyclase by the antiparasitic drug, suramin
Authors: Opoku-Temeng Clement , Sintim Herman O.
Published: January 2016

Suramin, an antiparasitic drug, potently inhibits c-di-AMP synthase and is an interesting scaffold to develop potential antibacterial agents.
Influence of cobalt species on the catalytic performance of Co-N-C/SiO2 for ethylbenzene oxidation
Authors: Yang Congqiang , Fu Lingling , Zhu Runliang , Liu Zhigang
Published: January 2016

In this paper, cobaltporphyrin is used as a precursor to synthesize carbon nitrides with metal active sites supported on silica spheres by heat treatment (i.e. M-N-C/SiO2).
Dynamical regimes of four almost identical chemical oscillators coupled via pulse inhibitory coupling with time delay
Authors: Vanag Vladimir K. , Smelov Pavel S. , Klinshov Vladimir V.
Published: January 2016

The dynamics of four almost identical pulse coupled chemical oscillators with time delay are systematically studied.
High-temperature X-ray diffraction and thermal expansion of nanocrystalline and coarse-crystalline acanthite α-Ag2S and argentite β-Ag2S
Authors: Sadovnikov S. I. , Gusev A. I. , Chukin A. V. , Rempel A. A.
Published: January 2016

Anin situstudy of thermal expansion of polymorphic phases of coarse-crystalline and nanocrystalline silver sulfide – monoclinic acanthite α-Ag2S and cubic argentite β-Ag2S – has been carried out for the first time using the high-temperature X-ray diffraction method.
Superhalogen properties of BS2− and BSO−: photoelectron spectroscopy and theoretical calculations
Authors: Zhao Li-Juan , Xu Hong-Guang , Feng Gang , Wang Peng , Xu Xi-Ling , Zheng Wei-Jun
Published: January 2016

The electron affinities of BS2 and BSO are measured to be 3.80 and 3.88 eV respectively based on the photoelectron spectra of their anionic counterparts, indicating they are superhalogens.
Swelling of ionic microgel particles in the presence of excluded-volume interactions: a density functional approach
Authors: Moncho-Jordá Arturo , Dzubiella Joachim
Published: January 2016

In this work a new density functional theory framework is developed to predict the salt-concentration dependent swelling state of charged microgels and the local concentration of monovalent ions inside and outside the microgel.
Fullerene and corannulene derivatives acting as insulators of Cl−and BeH2
Authors: Marín-Luna Marta , Alkorta Ibon , Elguero José , Mó Otilia , Yáñez Manuel
Published: January 2016

Corannulene and its benzo-derivatives CxH10(x= 20–60) as prototypes of non-planar π-aromatic systems have been studied as insulators of BeH2and Cl−.
Catalytic asymmetric dearomatization (CADA) reactions of phenol and aniline derivatives
Authors: Wu Wen-Ting , Zhang Liming , You Shu-Li
Published: January 2016

In this tutorial review, an up to date summary of recent progress in catalytic asymmetric dearomatization (CADA) reactions of phenol and aniline derivatives is presented.
B-site ordered double perovskite LaBa1−xSrxZnSbO6 (0 ≤ x ≤ 1): Sr2+-doping-induced symmetry evolution and structure–luminescence correlations
Authors: Jiang Pengfei , Zhou Zhengyang , Gao Wenliang , Cong Rihong , Yang Tao
Published: January 2016

With Sr2+ substitution, the ordered perovskite structure of LaBa1−xSrxZnSbO6 evolved from I2/m to P21/n, together with a change of Eu3+ luminescence.
First-principles molecular dynamics simulation of the Ca2UO2(CO3)3 complex in water
Authors: Priest Chad , Tian Ziqi , Jiang De-en
Published: January 2016

First principles molecular dynamics simulation reveals the structure and solvation of the Ca2UO2(CO3)3 complex in water and the hydrogen bonding network that differentiates the two Ca ions.
Luminescence and energy transfer properties of novel Na2.5Y0.5Mg7(PO4)6: R (R = Eu2+, Tb3+ and Mn2+) phosphors
Authors: Xu Yongyan , Li Xueming , Feng Wenlin , Li Wulin , Zhang Kai
Published: January 2016

A color-tunable emission in Na2.5Y0.5Mg7(PO4)6 phosphors can be realized by adjusting the ratio of Eu2+, Tb3+ and Mn2+ concentrations.
On the interpretation of in situ HONO observations via photochemical steady state
Authors: Crilley Leigh R. , Kramer Louisa , Pope Francis D. , Whalley Lisa K. , Cryer Danny R. , Heard Dwayne E. , Lee James D. , Reed Christopher , Bloss William J.
Published: January 2016

A substantial body of recent literature has shown that boundary layer HONO levels are higher than can be explained by simple, established gas-phase chemistry, to an extent that implies that additional HONO sources represent a major, or the dominant, precursor to OH radicals in such environments. This conclusion may be reached by analysis of point observations of (for example) OH, NO and HONO, alongside photochemical parameters; however both NO and HONO have non-negligible atmospheric lifetimes, so these approaches may be problematic if substantial spatial heterogeneity exists. We report a new dataset of HONO, NOx and HOx observations recorded at an urban background location, which support the existence of additional HONO sources as determined elsewhere. We qualitatively evaluate the possible impacts of local heterogeneity using a series of idealised numerical model simulations, building upon the work of Lee et al. (J. Geophys. Res., 2013, DOI: 10.1002/2013JD020341). The simulations illustrate the time required for photostationary state approaches to yield accurate results following substantial perturbations in the HOx/NOx/NOy chemistry, and the scope for bias to an inferred HONO source from NOx and VOC emissions in either a positive or negative sense, depending upon the air mass age following emission. To assess the extent to which these impacts may be present in actual measurements, we present exploratory spatially resolved measurements of HONO and NOx abundance obtained using a mobile instrumented laboratory. Measurements of the spatial variability of HONO in urban, suburban and rural environments show pronounced changes in abundance are found in proximity to major roads within urban areas, indicating that photo-stationary steady state (PSS) analyses in such areas are likely to be problematic. The measurements also show areas of very homogeneous HONO and NOx abundance in rural, and some suburban, regions, where the PSS approach is likely to be valid. Implications for future exploration of HONO production mechanisms are discussed.
Approaches to reduce the glycemic response of gluten-free products: in vivo and in vitro studies
Authors: Capriles V. D. , Arêas J. A. G.
Published: January 2016

This article aims to discuss the current approaches used to reduce the postprandial glycemic response (GR) of starchy gluten-free products (GFP) and to provide some further prospects.
Binding of enterolactone and enterodiol to human serum albumin: increase of cysteine-34 thiol group reactivity
Authors: Takić Marija M. , Jovanović Vesna B. , Pavićević Ivan D. , Uzelac Tamara N. , Aćimović Jelena M. , Ristić-Medić Danijela K. , Mandić Ljuba M.
Published: January 2016

The interaction of polyphenolic molecules with human serum albumin (HSA) could lead to changes in the reactivity of the HSA Cys34 thiol group (HSA-SH).
Principal elementary mode analysis (PEMA)
Authors: Folch-Fortuny Abel , Marques Rodolfo , Isidro Inês A. , Oliveira Rui , Ferrer Alberto
Published: January 2016

Principal elementary mode analysis (PEMA), provides an easy way to identify metabolic patterns in large fluxomics datasets in terms of the simplest pathways of the organism metabolism
Profiling the estimated plasma concentrations of 215 marketed oral drugs
Authors: Wenlock M. C.
Published: January 2016

The human pharmacokinetic parameters of 215 marketed oral drugs have been collated and their estimated plasma concentrations (following repeat dosing) profiled against time using a one-compartment model.
Enhancement of N-heterocyclic carbenes on rhodium catalyzed olefination of triazoles
Authors: Zhao Shixian , Wu Feifei , Ma Yuyu , Chen Wanzhi , Liu Miaochang , Wu Huayue
Published: January 2016

A few rhodium complexes of N-heterocyclic carbenes were prepared through carbene transfer reactions and their structures were characterized by X-ray diffraction analysis.
Antimicrobial activity of a quaternized BODIPY against Staphylococcus strains
Authors: Aydın Tekdaş Duygu , Viswanathan Geetha , Zehra Topal Sevinc , Looi Chung Yeng , Wong Won Fen , Min Yi Tan Grace , Zorlu Yunus , Gürek Ayşe Gül , Lee Hong Boon , Dumoulin Fabienne
Published: January 2016

A novel quaternized BODIPY derivative showed potent antimicrobial activity against Staphylococcus strains.
Radical-mediated dehydrogenation of bile acids by means of hydrogen atom transfer to triplet carbonyls
Authors: Miro P. , Marin M. L. , Miranda M. A.
Published: January 2016

The aim of the present paper is to explore the potential of radical-mediated dehydrogenation of bile salts (BSs), which is reminiscent of the enzymatic action of hydroxysteroid dehydrogenase enzymes (HSDH).
Synthesis of polysubstituted 1,2-dihydroquinolines and indoles via cascade reactions of arylamines and propargylic alcohols catalyzed by FeCl3·6H2O
Authors: Shao Min , Wu Yunjun , Feng Zhijun , Gu Xiaoxia , Wang Shaoyin
Published: January 2016

Syntheses of 1,2-dihydroquinolines from arylamines and propargylic alcohols via cascade Friedel–Crafts-type reaction and 6-endo-trig hydroamination catalyzed by FeCl3·6H2O are described.
Rapid formation of regulated methacrylate networks yielding tough materials for lithography-based 3D printing
Authors: Gorsche Christian , Seidler Konstanze , Knaack Patrick , Dorfinger Peter , Koch Thomas , Stampfl Jürgen , Moszner Norbert , Liska Robert
Published: January 2016

Vinyl sulfone esters are described as a new class of AFCT reagents for methacrylate-based photopolymerization without the drawback of retardation but good regulation of network architecture. Resulting materials show low shrinkage stress and increased toughness. This paves the way for vinyl sulfone esters in lithography-based 3D printing.
Improved bone formation and ingrowth for additively manufactured porous Ti6Al4V bone implants with strontium laden nanotube array coating
Authors: Han Tian-Xiao , Chang Bei , Ding Xin , Yue Guang-Na , Song Wen , Tang Hui-Ping , Jia Liang , Zhao Ling-Zhou , Zhang Yu-Mei
Published: January 2016

The porous Ti6Al4V scaffolds with strontium laded nanotube arrays exhibited enhanced bone formation and ingrowth abilities.
Enhanced adsorption of Ni(ii) using ATP/PPy/SDS composite
Authors: Chen Yong , Wang Shiyu , Kang Long , Kong Lingbin
Published: January 2016

With the introduction of SDS, ATP/PPy/SDS composite can remove Ni(ii) fast and high efficient.
Adsorption of amoxicillin by Mn-impregnated activated carbons: performance and mechanisms
Authors: Liu Huaqing , Hu Zhen , Liu Hai , Xie Huijun , Lu Shaoyong , Wang Qingsong , Zhang Jian
Published: January 2016

Phragmites australiscarbon (PAC) was produced fromPhragmites australisby phosphoric acid (H3PO4) activation.
The stability of B6 octahedron in BaB6 under high pressure
Authors: Li Xin , Huang Xiaoli , Duan Defang , Wu Gang , Liu Mingkun , Zhuang Quan , Wei Shuli , Huang Yanping , Li Fangfei , Zhou Qiang , Liu Bingbing , Cui Tian
Published: January 2016

We have performed in situ synchrotron X-ray diffraction and first-principles calculations to explore the compression behavior of barium hexaboride (BaB6) under high pressure.
Fluorescence detection of the pathogenic bacteria Vibrio harveyi in solution and animal cells using semiconductor quantum dots
Authors: Arshad Esha , Anas Abdulaziz , Asok Aparna , Jasmin C. , Pai Somnath S. , Bright Singh I. S. , Mohandas A. , Biju Vasudevanpillai
Published: January 2016

Irreversible binding of luminescent quantum dots to microbial cell surface enables easy detection of pathogens and validation of microbial infection pathways.
Candida rugosa lipase immobilization on magnetic silica aerogel nanodispersion
Authors: Amirkhani Leila , Moghaddas Jafarsadegh , Jafarizadeh-Malmiri Hoda
Published: January 2016

C. rugosalipase was successfully immobilized on hydrophobic magnetic silica aerogel nanodispersion by simple physical adsorption.
Controlled production of size-tunable Janus droplets for submicron particle synthesis using an electrospray microfluidic chip
Authors: Sun Xiao-Ting , Yang Chun-Guang , Xu Zhang-Run
Published: January 2016

Controllable fabrication of Janus droplets and submicron Janus particles using an electrospray microfluidic approach has been developed.
Self-ordering dual-layered honeycomb nanotubular titania: a study in formation mechanisms
Authors: Sitler S. J. , Raja K. S.
Published: January 2016

A model for the development of a novel self-ordering honeycomb morphology of TiO2 is presented using a unique anodization process.
Organocatalytic construction of spirooxindole naphthoquinones through Michael/hemiketalization usingl-proline derived bifunctional thiourea
Authors: Pratap Reddy Gajulapalli V. , Lokesh Kanduru , Vishwanath Manjunatha , Kesavan Venkitasamy
Published: January 2016

Michael/hemiketalization of 2-hydroxy-1,4-naphthoquinone to oxindole ketoester was studied using a series of chiral bifunctional organocatalysts.
Synthesis of novel fluorescent 12a-aryl substituted indoxylisoquinolines via aryne-induced domino process
Authors: Varlamov A. V. , Guranova N. I. , Novikov R. A. , Ilyushenkova V. V. , Khrustalev V. N. , Baleeva N. S. , Borisova T. N. , Voskressensky L. G.
Published: January 2016

A novel effective protocol towards indolo[2,1-a]isoquinolinones via aryne-induced migration of aryl-anion in aryloxy substituted 3,4-dihydroisoquinolines is reported.
Metal-templated synthesis of intertwined, functionalized strands as precursors to molecularly woven materials
Authors: Wadhwa Natasha R. , Hughes Neil C. , Hachem Jaafar A. , Mezei Gellert
Published: January 2016

A novel approach toward molecularly woven materials is presented, based on metal-templated precursors containing intertwined strands with functional endings.
Synthesis and characterization of bioreducible heparin-polyethyleneimine nanogels: application as imaging-guided photosensitizer delivery vehicle in photodynamic therapy
Authors: Debele Tilahun Ayane , Mekuria Shewaye Lakew , Lin Shuian-Yin , Tsai Hsieh-Chih
Published: January 2016

HPC nanogels possess bright blue fluorescence which eliminates the use of additional probing agents in image-guided drug delivery. The results showed that disulfide crosslinked HPC nanogels are promising vehicles for stimulated photosensitizer delivery in advanced PDT.
Facile synthesis of magnetic resorcinol–formaldehyde (RF) coated carbon nanotubes for methylene blue removal
Authors: Zheng Dianqiu , Zhang Min , Ding Lei , Zhang Yanwei , Zheng Jing , Xu Jingli
Published: January 2016

The CNTs/Fe3O4@RF@Au and CNTs/Fe3O4@C composites were achieved via the reduction of Au3+ by the CNTs/Fe3O4@RF composite itself or calcinations in inert atmosphere respectively.
Controlling the evaporation lifetimes of sessile droplets on superhydrophobic paper by simple stretching
Authors: Zhang Jihua , Wang Hao , Liu Mingjie , Zhang Hui
Published: January 2016

By stretching superhydrophobic paper in a humid environment, the droplet evaporation mode transitions from the CCA mode to the CCL mode, thus improving the analytical efficiency for possible lab-on-paper applications.
Construction of three-dimensional CuCo2S4/CNT/graphene nanocomposite for high performance supercapacitors
Authors: Shen Jianfeng , Tang Jianhua , Dong Pei , Zhang Zhuqing , Ji Jin , Baines Robert , Ye Mingxin
Published: January 2016

Three-dimensional CuCo2S4–g–CNT nanocomposite with high supercapacitance was fabricated successfully with the hydrothermal method.
Molecular structures driving pseudo-capacitance in hydrothermal nanostructured carbons
Authors: Latham Kenneth G. , Rawal Aditya , Hook James M. , Donne Scott W.
Published: January 2016

The incorporation of nitrogen into hydrothermal carbon with (NH4)2SO4is shown to have a significant influence on the chemical composition and surface characteristics of hydrothermal carbon.
Blocking the back reaction in quantum dot sensitized solar cells via surface modification with organic molecules
Authors: Dong Jianhui , Zhu Yanyan , Jia Suping , Zhu Zhenping
Published: January 2016

Back reactions were suppressed effectively by double blocking barrier, organic molecules and ZnS on the photoanode of quantum dot (QDs) sensitized solar cells (QDSSCs), thereby achieving higher conversion efficiency.
An efficient synthesis of sulfonated quinoline diones by copper catalyzed sulfonylation of activated alkenes with sulfonylhydrazides
Authors: Wang Shucheng , Huang Xuhu , Wang Qi , Ge Zemei , Wang Xin , Li Runtao
Published: January 2016

A novel and highly efficient cascade synthesis of sulfonated quinoline dione derivatives from N-(2-cyanoaryl) methylacrylamides and sulfonylhydrazides in good yields is described.
Catenation and encapsulation induce distinct reconstitutions within a dynamic library of mixed-ligand Zn4L6 cages
Authors: Black Samuel P. , Wood Daniel M. , Schwarz Felix B. , Ronson Tanya K. , Holstein Julian J. , Stefankiewicz Artur R. , Schalley Christoph A. , Sanders Jeremy. K. M. , Nitschke Jonathan R.
Published: January 2016

Subcomponent self-assembly generates dynamic combinatorial libraries of Zn4L6 cages whose composition is strongly affected by catenation and encapsulation.
Hard sphere packings within cylinders
Authors: Fu Lin , Steinhardt William , Zhao Hao , Socolar Joshua E. S. , Charbonneau Patrick
Published: January 2016

We extend the identification of close packings up toD= 4.00σand find 17 new structures.
Revisiting the mechanism of redox-polymerization to build the hydrogel with excellent properties using a novel initiator
Authors: Zhang Sai , Shi Zixing , Xu Hongjie , Ma Xiaodong , Yin Jie , Tian Ming
Published: January 2016

We propose a novel and facile approach to prepare excellent hydrogels by using PEA as initiating and crosslinking centers.
One step synthesis of Au nanoparticle-cyclized polyacrylonitrile composite films and their use in organic nano-floating gate memory applications
Authors: Cho Se-Phin , Jang Sukjae , Jo Hae-Na , Lee Sang-A , Bae Sukang , Lee Sang Hyun , Hwang Junyeon , Joh Han-Ik , Wang Gunuk , Kim Tae-Wook
Published: January 2016

In this study, we synthesized Au nanoparticles (AuNPs) in polyacrylonitrile (PAN) thin films using a simple annealing process in the solid phase.
Gene expression profiling to identify the toxicities and potentially relevant disease outcomes due to endosulfan exposure
Authors: Xu Dan , Li Shuai , Lin Limei , Qi Fei , Hang Xiaoming , Sun Yeqing
Published: January 2016

Endosulfan exposure induces gene expression shifts and affects cellular process in vascular endothelial cells. Adverse outcomes in cellular response result in endothelial dysfunction, associated with environmental diseases.
Controllable one-pot synthesis of a nest-like Bi2WO6/BiVO4 composite with enhanced photocatalytic antifouling performance under visible light irradiation
Authors: Ju Peng , Wang Yi , Sun Yan , Zhang Dun
Published: January 2016

Novel visible-light-sensitive Bi2WO6/BiVO4 nest-like hierarchical microspheres were controllably synthesized for photocatalytic antifouling.
Etched and doped Co9S8/graphene hybrid for oxygen electrocatalysis
Authors: Dou Shuo , Tao Li , Huo Jia , Wang Shuangyin , Dai Liming
Published: January 2016

Simultaneous etching and doping of cobalt sulfides–graphene hybrid with NH3-plasma effectively enhances the oxygen electrocatalytic activity.
Theoretical investigation of the dielectric-filled relativistic magnetron
Authors: Wang Xiaoyu , Fan Yuwei , Shu Ting , Shi Difu
Published: January 2016

The fundamental mode frequency of a dielectric-filled relativistic magnetron is studied theoretically by the method of the equivalent circuit, and an exact fundamental mode frequency formula is derived. To prove the validity of the theoretical formula, simulation investigation is performed. The simulation results agree well with the theoretical formula, and the relative error does not exceed 3%. The comparative results verify the creditability of the theoretical formula.
Skewness-induced asymmetric modulation of small-scale turbulence by large-scale structures
Authors: Agostini Lionel , Leschziner Michael , Gaitonde Datta
Published: January 2016

Several recent studies discuss of role of skewness of the turbulent velocity fluctuations in near-wall shear layers, in the context of quantifying the correlation between large-scale motions and amplitude variations of small-scale fluctuations—referred to as “modulation.” The present study is based on the premise that the skewness of the small-scale fluctuations should be accounted for explicitly in the process of defining their envelope, which characterizes their amplitude variations. This leads to the notion of two envelopes, one for positive and the other for negative small-scale fluctuations, and hence also to two corresponding correlation coefficients. Justification for this concept is provided first by an examination of a high-frequency synthetic signal subjected to realistic skewness-inducing modulation. A new formalism is provided for deriving the two envelopes, and its fidelity is demonstrated for the synthetic test case. The method is then applied to a channel flow at a friction Reynolds number of 4200, for which direct numerical simulation (DNS) data are available. The large-scale and small-scale fields are separated by the empirical mode decomposition method, and the modulation of the small-scale fluctuations by the large scales is examined. Separate maps of the correlation coefficient and of two-point correlations, the latter linking the large-scale motions and the envelopes of the small-scale motions, are derived for the two envelopes pertaining to positive and negative small-scale fluctuations, and these demonstrate a significant sensitivity to the envelope-definition process, especially close to the wall where the skewness of the small-scale fluctuations is the dominant contributor to the total value.
Dislocation evolution and peak spall strengths in single crystal and nanocrystalline Cu
Authors: Mackenchery Karoon , Valisetty Ramakrishna R. , Namburu Raju R. , Stukowski Alexander , Rajendran Arunachalam M. , Dongare Avinash M.
Published: January 2016

The dynamic evolution and interaction of defects under the conditions of shock loading in single crystal and nanocrystalline Cu are investigated using a series of large-scale molecular dynamics simulations for an impact velocity of 1 km/s. Four stages of defect evolution are identified during shock simulations that result in deformation and failure. These stages correspond to: the initial shock compression (I); the propagation of the compression wave (II); the propagation and interaction of the reflected tensile wave (III); and the nucleation, growth, and coalescence of voids (IV). The effect of the microstructure on the evolution of defect densities during these four stages is characterized and quantified for single crystal Cu as well as nanocrystalline Cu with an average grain size of 6 nm, 10 nm, 13 nm, 16 nm, 20 nm, and 30 nm. The evolution of twin densities during the shock propagation is observed to vary with the grain size of the system and affects the spall strength of the metal. The grain sizes of 6 nm and 16 nm are observed to have peak values for the twin densities and a spall strength that is comparable with the single crystal Cu.
Multifunctional BiFeO3/TiO2 nano-heterostructure: Photo-ferroelectricity, rectifying transport, and nonvolatile resistive switching property
Authors: Sarkar Ayan , Khan Gobinda Gopal , Chaudhuri Arka , Das Avishek , Mandal Kalyan
Published: January 2016

Multifunctional BiFeO3 nanostructure anchored TiO2 nanotubes are fabricated by coupling wet chemical and electrochemical routes. BiFeO3/TiO2 nano-heterostructure exhibits white-light-induced ferroelectricity at room temperature. Studies reveal that the photogenerated electrons trapped at the domain/grain boundaries tune the ferroelectric polarization in BiFeO3 nanostructures. The photon controlled saturation and remnant polarization opens up the possibility to design ferroelectric devices based on BiFeO3. The nano-heterostructure also exhibits substantial photovoltaic effect and rectifying characteristics. Photovoltaic property is found to be correlated with the ferroelectric polarization. Furthermore, the nonvolatile resistive switching in BiFeO3/TiO2 nano-heterostructure has been studied, which demonstrates that the observed resistive switching is most likely caused by the electric-field-induced carrier injection/migration and trapping/detrapping process at the hetero-interfaces. Therefore, BiFeO3/TiO2 nano-heterostructure coupled with logic, photovoltaics and memory characteristics holds promises for long-term technological applications in nanoelectronics devices.
On the optical properties of carbon nanotubes. Part I. A general formula for the dynamical optical conductivity
Authors: Rasmussen Morten Grud , Ricaud Benjamin , Savoie Baptiste
Published: January 2016

This paper is the first one in a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNTs). Produced by rolling up a graphene sheet, SWNTs owe their intriguing properties to their cylindrical quasi-one-dimensional (quasi-1D) structure (the ratio length/radius is experimentally of order of 103). We model SWNT by circular cylinders of small diameters on the surface of which the conduction electron gas is confined by the electric field generated by the fixed carbon ions. The pair-interaction potential considered is the 3D Coulomb potential restricted to the cylinder. To reflect the quasi-1D structure, we introduce a 1D effective many-body Hamiltonian which is the starting-point of our analysis. To investigate the optical properties, we consider a perturbation by a uniform time-dependent electric field modeling an incident light beam along the longitudinal direction. By using Kubo’s method, we derive within the linear response theory an asymptotic expansion in the low-temperature regime for the dynamical optical conductivity at fixed density of particles. The leading term only involves the eigenvalues and associated eigenfunctions of the (unperturbed) 1D effective many-body Hamiltonian and allows us to account for the sharp peaks observed in the optical absorption spectrum of SWNT.
Exact two-component relativistic energy band theory and application
Authors: Zhao Rundong , Zhang Yong , Xiao Yunlong , Liu Wenjian
Published: January 2016

An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results.
Homogeneous and inhomogeneous broadenings and the Voigt line shapes in the phase-resolved and intensity sum-frequency generation vibrational spectroscopy
Authors: Chen Shun-Li , Fu Li , Gan Wei , Wang Hong-Fei
Published: January 2016

In this report, we show that the ability to measure the sub-1 cm−1 resolution phase-resolved and intensity high-resolution broadband sum frequency generation vibrational spectra of the –CN stretch vibration of the Langmuir-Blodgett (LB) monolayer of the 4-n-octyl-4′-cyanobiphenyl (8CB) on the z-cut α-quartz surface allows the direct comparison and understanding of the homogeneous and inhomogeneous broadenings in the imaginary and intensity SFG vibrational spectral line shapes in detail. The difference of the full width at half maximum (FWHM) of the imaginary and intensity sum-frequency generation vibrational spectroscopy spectra of the same vibrational mode is the signature of the Voigt line shape and it measures the relative contribution to the overall line shape from the homogeneous and inhomogeneous broadenings in SFG vibrational spectra. From the phase-resolved and intensity spectra, we found that the FWHM of the 2238.00 ± 0.02 cm−1 peak in the phase-resolved imaginary and intensity spectra is 19.2 ± 0.2 cm−1 and 21.6 ± 0.4 cm−1, respectively, for the –CN group of the 8CB LB monolayer on the z-cut α-quartz crystal surface. The FWHM width difference of 2.4 cm−1 agrees quantitatively with a Voigt line shape with a homogeneous broadening half width of Γ = 5.29 ± 0.08 cm−1 and an inhomogeneous standard derivation width Δω = 5.42 ± 0.07 cm−1. These results shed new lights on the understanding and interpretation of the line shapes of both the phase-resolved and the intensity SFG vibrational spectra, as well as other incoherent and coherent spectroscopic techniques in general.
Photoelastic sphenoscopic analysis of crystals
Authors: Montalto L. , Rinaldi D. , Scalise L. , Paone N. , Davì F.
Published: January 2016

Birefringent crystals are at the basis of various devices used in many fields, from high energy physics to biomedical imaging for cancer detection. Since crystals are the main elements of those devices, a great attention is paid on their quality and properties. Here, we present a methodology for the photoelastic analysis of birefringent crystals, based on a modified polariscope. Polariscopes using conoscopic observation are used to evaluate crystals residual stresses in a precise but time consuming way; in our methodology, the light beam shape, which impinges on the crystal surface, has been changed from a solid cone (conoscopy) to a wedge (sphenoscopy). Since the polarized and coherent light is focused on a line rather than on a spot, this allows a faster analysis which leads to the observation, at a glance, of a spatial distribution of stress along a line. Three samples of lead tungstate crystals have been observed using this technique, and the obtained results are compared with the conoscopic observation. The samples have been tested both in unloaded condition and in a loaded configuration induced by means of a four points bending device, which allows to induce a known stress distribution in the crystal. The obtained results confirm, in a reliable manner, the sensitivity of the methodology to the crystal structure and stress.
Biased transport of Brownian particles in a weakly corrugated serpentine channel
Authors: Wang Xinli
Published: January 2016

We investigate the biased transport of Brownian particles in a weakly corrugated channel with constant width but a varying centerline (called serpentine channel). Two different types of channels are considered: a soft-channel is confined by a potential energy landscape; a solid-channel is confined by solid walls. Based on the small amplitude of channel boundaries, the asymptotic method is used to analytically calculate two important macroscopic transport properties—average velocity (or mobility) and effective dispersion coefficient. We find the nonlinear dependence of transport properties on Péclet numbers, which is qualitatively different from the results in a narrow serpentine channel, in which the leading order terms of mobility and the effective dispersion coefficient do not depend on Péclet numbers. In the purely diffusive case where the Péclet number is zero, the Sutherland-Einstein relation is satisfied in both soft and solid channels.
Ignition conditions relaxation for central hot-spot ignition with an ion-electron non-equilibrium model
Authors: Fan Zhengfeng , Liu Jie , Liu Bin , Yu Chengxin , He X. T.
Published: January 2016

Fusion ignition experiments on the National Ignition Facility have demonstrated >5 keV hot spot with ρRh lower than 0.3 g/cm2 [Döppner et al., Phys. Rev. Lett. 115, 055001 (2015)]. We present an ion-electron non-equilibrium model, in which the hot-spot ion temperature is higher than its electron temperature so that the hot-spot nuclear reactions are enhanced while energy leaks are considerably reduced. Theoretical analysis shows that the ignition region would be significantly enlarged in the hot-spot ρR-T space as compared with the commonly used equilibrium model. Simulations show that shocks could be utilized to create and maintain non-equilibrium conditions within the hot spot, and the hot-spot ρR requirement is remarkably reduced for achieving self-heating.
Non-equilibrium photoexcited carrier effects in a graphene-based Josephson junction
Authors: Tsumura Kohei , Furukawa Naoki , Ito Hironori , Watanabe Eiichiro , Tsuya Daiju , Takayanagi Hideaki
Published: January 2016

We studied the superconducting proximity effect under photoexcitation by illuminating a superconductor/monolayer graphene/superconductor (SGS) Josephson junction with monochromatic light at a wavelength of 1.31 μm. Although the critical current Ic can be controlled by the irradiation power P, its variation cannot be explained by modification of the carrier density, which has been reported for semiconductor-based Josephson junctions. The estimated electron temperature of graphene is proportional to Pδ, where δ≃1/3. This relation clearly indicates that photogenerated non-equilibrium carrier dynamics are responsible for the variation of Ic with P. We suggest that the SGS junction can directly mediate interactions between the optical field and the superconducting state.
Effect of substrate material on the growth and field emission characteristics of large-area carbon nanotube forests
Authors: Ummethala Raghunandan , Wenger Daniela , Tedde Sandro F. , Täschner Christine , Leonhardt Albrecht , Büchner Bernd , Eckert Jürgen
Published: January 2016

Carbon nanotubes (CNTs) are a promising replacement for tungsten filaments as electron emitters in conventional x-ray sources, owing to their higher aspect ratio, superior mechanical stability, chemical inertness, and high electrical and thermal conductivities. Conditions for realizing the best emission behavior from CNTs have been formulated over the last few years. In this paper, we report the relatively less-investigated factor, namely, the influence of the nature of substrate material on the growth as well as field emission characteristics of large-area multiwalled CNTs for their practical application in medical x-ray sources. We compare the morphology of CNTs on a variety of substrates such as stainless steel, copper, molybdenum, graphite, few-layer graphene, and carbon nanowalls grown by thermal chemical vapor deposition following a simple drop-coating of catalyst. We find that CNTs grown on stainless steel and graphite show the best combination of emission characteristics under pulsed operation mode. These studies are helpful in selecting the optimum substrate material for field emission applications. Ex situ studies on field emission degradation of CNTs are presented towards the end.
The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species
Authors: Kroes Jaap M. H. , Pietrucci Fabio , Chikkadi Kiran , Roman Cosmin , Hierold Christofer , Andreoni Wanda
Published: January 2016

Contact-passivated sensor devices allow one to measure the response of individual ultraclean single-walled carbon nanotubes to 1 ppm NO2, and show that the activation energies for desorption from nanotubes of diameters in the 1.5–3.5 nm range are of the order of 1 eV. DFT calculations based on several exchange-correlation functionals are presented and critically examined. The nature of the molecular binding is thus clarified for NO2, N2O4, and NO3, and also the dependence on the size of the nanotube. The binding strength of physisorbed NO3 is consistent with the experimental data on desorption.
Adsorption of metal atoms at a buckled graphene grain boundary using model potentials
Authors: Helgee Edit E. , Isacsson Andreas
Published: January 2016

Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable.
Optimal inverter logic gate using 10-nm double gate-all-around (DGAA) transistor with asymmetric channel width
Authors: Ryu Myunghwan , Bien Franklin , Kim Youngmin
Published: January 2016

We investigate the electrical characteristics of a double-gate-all-around (DGAA) transistor with an asymmetric channel width using three-dimensional device simulation. The DGAA structure creates a silicon nanotube field-effect transistor (NTFET) with a core-shell gate architecture, which can solve the problem of loss of gate controllability of the channel and provides improved short-channel behavior. The channel width asymmetry is analyzed on both sides of the terminals of the transistors, i.e., source and drain. In addition, we consider both n-type and p-type DGAA FETs, which are essential to forming a unit logic cell, the inverter. Simulation results reveal that, according to the carrier types, the location of the asymmetry has a different effect on the electrical properties of the devices. Thus, we propose the N/P DGAA FET structure with an asymmetric channel width to form the optimal inverter. Various electrical metrics are analyzed to investigate the benefits of the optimal inverter structure over the conventional inverter structure. Simulation results show that 27% delay and 15% leakage power improvement are enabled in the optimum structure.
Universal empirical formula for optical transition energies of semiconducting single-walled carbon nanotubes
Authors: Jamal G. R. Ahmed , Mominuzzaman S. M.
Published: January 2016

A general empirical relation for calculating first seven optical transition energies of semiconducting single wall carbon nanotubes (SWCNTs) is proposed here for the first time. The proposed formula effectively relates first seven optical transition energies of semiconducting SWCNTs with their chiral indices (n, m) through exponential form containing two specific terms (n+2m) and (2n-m). Both mod 1 and mod 2 types of semiconducting tubes are considered here over a wide diameter range from 0.4 nm to 4.75 nm. It was observed that the proposed empirical relations can predict the recent experimental data of those optical transitions with high accuracy.
Temperature dependence of Raman scattering in β-(AlGa)2O3 thin films
Authors: Wang Xu , Chen Zhengwei , Zhang Fabi , Saito Katsuhiko , Tanaka Tooru , Nishio Mitsuhiro , Guo Qixin
Published: January 2016

We report a detailed investigation on temperature-dependent Raman scattering of β-(AlGa)2O3 thin films with different Al content (0-0.72) under the temperature range of 77-300 K. The temperature-dependent Raman shifts and linewidths of the phonon modes were obtained by employing Lorentz fitting. The linewidths broadening of phonon modes with the temperature can be well explained by a model involving the effects of thermal expansion, lattice-mismatch-induced strain, and decay of optical phonon into two and three phonons. It is clearly demonstrated dependence of the linewidths and decay process on the Al content in β-(AlGa)2O3 thin films, which can provide an experimental basis for realization of (AlGa)2O3-based optoelectronic device applications.
Interface bond relaxation on the thermal conductivity of Si/Ge core-shell nanowires
Authors: Chen Weifeng , He Yan , Sun Changqing , Ouyang Gang
Published: January 2016

The thermal conductivity of Si/Ge core-shell nanowires (CSNWs) is investigated on the basis of atomic-bond-relaxation consideration and continuum mechanics. An analytical model is developed to clarify the interface bond relaxation of Si/Ge CSNWs. It is found that the thermal conductivity of Si core can be modulated through covering with Ge epitaxial layers. The change of thermal conductivity in Si/Ge CSNWs should be attributed to the surface relaxation and interface mismatch between inner Si nanowire and outer Ge epitaxial layer. Our results are in well agreement with the experimental measurements and simulations, suggesting that the presented method provides a fundamental insight of the thermal conductivity of CSNWs from the atomistic origin.
Rangeland responses to pastoralists' grazing management on a Tibetan steppe grassland, Qinghai Province, China
Authors: Harris Richard B. , Samberg Leah H. , Yeh Emily T. , Smith Andrew T. , Wenying Wang , Junbang Wang , Gaerrang  , Bedunah the late Donald J.
Published: January 2016

Livestock grazing is the principal land use in arid central Asia, and range degradation is considered a serious problem within much of the high-elevation region of western China termed the Qinghai-Tibetan Plateau (QTP). Rangeland degradation on the QTP is variously attributed to poor livestock management, historical-cultural factors, changing land tenure arrangements or socioeconomic systems, climate change, and damage from small mammals. Few studies have examined currently managed pastures using detailed data capable of isolating fine-scale livestock–vegetation interactions. The aim of the study was to understand how differences among livestock (primarily sheep) management strategies of pastoralists during winter affected subsequent rangeland condition and productivity. Plant species composition, annual herbage mass, and indicators of erosion were quantified during four summers (2009–2012) on winter pastures managed by 11 different pastoralists on QTP steppe rangeland in Qinghai Province, China. Data came from repeated-measurements on 317 systematically located permanent plots, as well as pastoralist interviews and the use of GPS-equipped livestock. Relationships between annual weather variation and herbage mass were modelled using an independent set of vegetation measurements obtained from livestock exclosures. Account was taken of inherent site differences among pastures. Annual variation in herbage mass was found to be best fitted by a model containing a negative function of winter-season temperature and a positive function of spring-season temperature. Accounting for annual and site effects, significant differences among pastoralists were found for most response variables, suggesting that individual heterogeneity among management approaches had consequences, even among neighbouring pastoralists. Annual herbage mass of preferred plant species was positively associated, whereas that of unpreferred species was negatively associated, with mean sheep density and intensity of use. However, the proportion of bare soil, an index of erosion, and annual herbage mass of unpreferred forbs were found to have positive relationships with sheep grazing pressure during the preceding winter, whereas live vegetation cover and annual herbage mass of preferred grasses were negatively related. Thus, on a spatial scale, pastoralists responded adaptively to the cover of preferred plant species while not responding to total annual herbage mass. Pastoralists stocked pastures more heavily, and livestock used regions within pastures more intensively, where preferred species had a higher cover. However, where sheep grazing pressure was high, downward temporal trends in the herbage mass of preferred species were exacerbated. Pastures that were stocked at a lower density did not experience the negative trends seen in those with a higher density.
The actin cytoskeleton modulates the activation of iNKT cells by segregating CD1d nanoclusters on antigen-presenting cells
Authors: Torreno-Pina Juan A. , Manzo Carlo , Salio Mariolina , Aichinger Michael C. , Oddone Anna , Lakadamyali Melike , Shepherd Dawn , Besra Gurdyal S. , Cerundolo Vincenzo , Garcia-Parajo Maria F.
Published: January 2016

Significance

Invariant natural killer T (iNKT) cells react against CD1d antigen-presenting cells (APCs) in the absence of exogenous antigens, a feature defined as autoreactivity. How iNKT cell autoreactivity is fine-tuned to prevent autoimmunity remains enigmatic. Here, we show that iNKT cell activation is regulated by the lateral nanoscale organization of CD1d loaded with exogenous and endogenous antigens. Using a combination of advanced biophysical techniques, we show that CD1d molecules organize in nanoclusters on the membrane of APCs. We further discover that the actin cytoskeleton prevents enhanced CD1d nanoclustering by hindering physical encountering between CD1d diffusing nanoclusters, reducing basal iNKT cell activation. As such, regulation of CD1d nanoclustering through the actin cytoskeleton constitutes a novel mechanism to fine-tune peripheral iNKT cell autoreactivity.
Visual argumentation in political advertising
Authors: Dahl John Magnus R.
Published: January 2016

In this paper, political advertisements in Norway are characterized as an argumentative activity type, following the pragma-dialectal theory of argumentation. Drawing on insights from political theory, marketing theory, Norwegian media regulations and empirical research into Norwegian political communication the conventions of the activity type are discussed. It is also explained how these conventions influence the arguer’s strategic maneuvering.
Argumentative equivalence as the reproduction of strategic maneuvering in interpreted texts
Authors: Brambilla Emanuele
Published: January 2016

Though interpreting is to a great extent about the interlinguistic reproduction of arguments, argumentation theory is almost completely overlooked by interpreting studies, which partly explains the frequent production of pragmatically inappropriate interpreted texts. Against the theoretical gap, the paper puts forward a descriptive argumentation approach to political speeches with a view to their simultaneous interpretation, in the spirit of making the case for a systematic contribution of argumentation studies to interpretation theory and training.
International instructional systems: How England measures up
Authors: Creese Brian , Isaacs Tina
Published: January 2016

Although England was not included in the International Instructional Systems Study because it was not a high‐performing jurisdiction by the Study's definition, contributors largely were England‐based. Analysing the Study's nine overall aspects of instructional systems, this paper finds that England is out of step with many of the high‐performing jurisdictions, largely deliberately and at the behest of recent and current governments. It is at the deep end of centralisation, its curriculum is not much integrated, and its accountability system is high‐stakes test and examinations based coupled by an exacting inspection system. Many of the changes are recent and therefore have not had a chance to bed down, so whether they will result in improvements in international tests such as PISA, TIMSS and PIRLS remains to be seen.