bluuebunny/crossref_metadata_2025 huggingface dataset:
Writing on the Divide: The Theorizing Choreographer
Authors: Womack Shawn
Published: January 2013

This article makes the case for a less-traveled move across the choreographer-scholar divide—the theorizing choreographer over against the scholar as “performing theorist.” Performative writing exercises exemplify an embodied writing practice in which choreographic process is conjoined with critical theory to write back into one's dance as a reflective and reflexive practice. How might choreographic process infiltrate academic writing methods with its inscriptive bones, interpretive muscle, and theoretical backbone? The premise is that bodily action and choreographic knowledge enlivens the writing process and critical inquiry revitalizes the dance.
Weaving Somatic Theory and Practice through Faculty Collaboration
Authors: Green Jill , Sullivan B. J.
Published: January 2013

Many universities are now applying somatic practices to dance technique classes. Yet there is little research addressing the pedagogy of somatic theory and practice within a curricular context. Additionally, somatic theory is often taught in separate lecture courses, and there is not much discussion about how to weave somatic theory and practice through interdisciplinary or intradisciplinary approaches. This lecture-demonstration addresses pedagogical strategies for joining somatic theory and practice. We demonstrate strategies and examples of working through various somatic and anatomical concepts and discuss curricular and research possibilities, as well as issues and problems raised during this project.
Co-participative Research in a Dance Education Partnership: Nurturing Critical Pedagogy and Social Constructivism
Authors: Rolfe Linda , Platt Michael , Jobbins Veronica , Craft Anna , Chappell Kerry , Wright Helen
Published: January 2013

Drawing on the Dance Partners for Creativity Research Project, this paper will consider the research methodologies and methods employed by a team of dance education professionals who seek to contribute to reinvigorating practice in relation to young people's creativity in secondary-level dance education in England. They have developed a focus on investigating the kinds of creative partnerships that are manifested between dance-artists and dance-teachers in a range of school settings. Using critical pedagogical and socio-constructivist approaches, the research draws on ethnographic, participatory, and reflective methods. The focus is on how partnerships can function as research sites, with participants as co-researchers.
Music and Theory: Reflecting on Outcomes-Based Assessment
Authors: Stinson Susan W.
Published: January 2013

I once read that the music we listen to during our high school and college years is the music that most resonates with us throughout our lifespan. I would suggest as well that the theory we encounter during a doctoral program will continue to resonate throughout our professional lives. This certainly has been true for me, and, in my case, there is congruence between the music and the theory, making for an even deeper attachment. In this presentation I will explore that attachment and also question it, giving voice to conflicting arguments and trying to resolve them. The internal dialogue made audible here was generated by the current intense focus on outcomes-based assessment in education.
Navigating African Identities, Otherness, and the “Wild Untamed Body” in Dance Training and Pedagogy in South Africa: A Case Study of Flatfoot Dance Company's Dance “Development” Programmes
Authors: Loots Lliane
Published: January 2013

This paper offers an interrogation of dance training methodologies used as a basis for dance education, training, and pedagogy by Flatfoot Dance as it operates in the African contemporary context of South Africa. Focus is placed on interrogating the dance education work, which uses dance as a methodology for life skills training around health, HIV/AIDS, and sexuality, and the more focused training of young dancers for a performance career. All of this is navigated in the postcolonial context of looking for a dance pedagogy that speaks to the context of the South rather than appropriating a very problematic “globalised” process of defining dance training and pedagogy.
Exercise in Pedagogy: Story of the Bones
Authors: Payne Ursula O.
Published: January 2013

I was commissioned by Kim Nofsinger to make a dance for students at Middle Tennessee State University that explored the African American experience. The creative process integrated historical and bio-archaeological research being conducted by Dr. Shannon Chappell Hodge and Dr. Kevin E. Smith from the Department of Sociology and Anthropology. In this paper I will discuss the methodology I used to develop a creative process that involved the intersection of African American history, bio-archeological physical evidence, ritual exploration, and performance. This repertory experience represents how interdisciplinary relationships involving research, choreography, pedagogy, ritual, and performance can be imagined.
Creative Process and Pedagogy with Interactive Dance, Music, and Image
Authors: Francksen Kerry , Battey Bret , Breslin Jo
Published: January 2013

This lecture-demonstration reflects on a research-informed teaching project in which teaching staff in dance and music technology collaborated on technical and pedagogic research and artistic creation in interactive dance. Our primary aim was to throw light on how interactive technologies might challenge and develop the ways in which students in dance and music technology engage in creative practice. Through the exploration of a set of technologies and conceptual approaches, the research has revealed very particular compositional structures and methods. Experimental sketches were developed with a particular focus on emergent behaviour and richly behavioured audio-visual feedback systems that were both controlled by and influenced the dancers. The demonstration presents our approaches and offers methodologies and strategies for the use of new technologies in dance pedagogy.
Human Safety of Veterinary Vaccines
Authors: Woodward K. N.
Published: January 2013

Veterinary vaccines are products which depend for their action on substances of biological origin e.g. proteins and other constituents of bacteria and viruses. They are of little, if any, toxicological significance. However, other substances used in vaccine formulations may have the potentials to exert toxic effects and these properties need to be evaluated for occupational and consumer safety. Some vaccines containing live or attenuated zoonotic organisms have the potential to cause disease in humans although this is rare. The major adverse effect associated with the use of veterinary vaccines is the severe tissue damage caused by self-injection, especially when the product is delivered by high-pressure techniques. These accidents, depending on the site of penetration, cause pressure damage, ischaemia, necrosis and gangrene and may result in digits, part of the hand or even the whole hand being amputated. They are caused by a combination of the pressure of the material, especially when it injected into a confined anatomical compartment such as a digit or tendon sheath, and by the kinetic energy associated with the transfer of the injected material. Affected digits and limbs need urgent medical attention and may require surgical intervention to relieve pressure, drain injected material, and debridement of the wound.
p-Sulfonato-calix[n]arenes inhibit staphylococcal bicomponent leukotoxins by supramolecular interactions
Authors: Laventie Benoît-Joseph , Potrich Cristina , Atmanène Cédric , Saleh Maher , Joubert Olivier , Viero Gabriella , Bachmeyer Christoph , Antonini Valeria , Mancini Ines , Cianferani-Sanglier Sarah , Keller Daniel , Colin Didier A. , Bourcier Tristan , Anderluh Gregor , van Dorsselaer Alain , Dalla Serra Mauro , Prévost Gilles
Published: January 2013

PVL (Panton–Valentine leukocidin) and other Staphylococcus aureus β-stranded pore-forming toxins are important virulence factors involved in various pathologies that are often necrotizing. The present study characterized leukotoxin inhibition by selected SCns (p-sulfonato-calix[n]arenes): SC4, SC6 and SC8. These chemicals have no toxic effects on human erythrocytes or neutrophils, and some are able to inhibit both the activity of and the cell lysis by leukotoxins in a dose-dependent manner. Depending on the type of leukotoxins and SCns, flow cytometry revealed IC50 values of 6–22 μM for Ca2+ activation and of 2–50 μM for cell lysis. SCns were observed to affect membrane binding of class S proteins responsible for cell specificity. Electrospray MS and surface plasmon resonance established supramolecular interactions (1:1 stoichiometry) between SCns and class S proteins in solution, but not class F proteins. The membrane-binding affinity of S proteins was Kd=0.07–6.2 nM. The binding ability was completely abolished by SCns at different concentrations according to the number of benzenes (30–300 μM; SC8>SC6≫SC4). The inhibitory properties of SCns were also observed in vivo in a rabbit model of PVL-induced endophthalmitis. These calixarenes may represent new therapeutic avenues aimed at minimizing inflammatory reactions and necrosis due to certain virulence factors.
Non-exponential nature of calorimetric and other relaxations: Effects of 2 nm-size solutes, loss of translational diffusion, isomer specificity, and sample size
Authors: Johari G. P. , Khouri J.
Published: January 2013

Certain distributions of relaxation times can be described in terms of a non-exponential response parameter, β, of value between 0 and 1. Both β and the relaxation time, τ0, of a material depend upon the probe used for studying its dynamics and the value of β is qualitatively related to the non-Arrhenius variation of viscosity and τ0. A solute adds to the diversity of an intermolecular environment and is therefore expected to reduce β, i.e., to increase the distribution and to change τ0. We argue that the calorimetric value βcal determined from the specific heat [Cp = T(dS/dT)p] data is a more appropriate measure of the distribution of relaxation times arising from configurational fluctuations than β determined from other properties, and report a study of βcal of two sets of binary mixtures, each containing a different molecule of ∼2 nm size. We find that βcal changes monotonically with the composition, i.e., solute molecules modify the nano-scale composition and may increase or decrease τ0, but do not always decrease βcal. (Plots of βcal against the composition do not show a minimum.) We also analyze the data from the literature, and find that (i) βcal of an orientationally disordered crystal is less than that of its liquid, (ii) βcal varies with the isomer's nature, and chiral centers in a molecule decrease βcal, and (iii) βcal decreases when a sample's thickness is decreased to the nm-scale. After examining the difference between βcal and β determined from other properties we discuss the consequences of our findings for theories of non-exponential response, and suggest that studies of βcal may be more revealing of structure-freezing than studies of the non-Arrhenius behavior. On the basis of previous reports that β → 1 for dielectric relaxation of liquids of centiPoise viscosity observed at GHz frequencies, we argue that its molecular mechanism is the same as that of the Johari-Goldstein (JG) relaxation. Its spectrum becomes broader on cooling and its unimodal distribution reversibly changes to a bimodal distribution, each of β < 1. Kinetic freezing of the slower modes of the bimodal distribution produces a glass. After this bifurcation, the faster, original relaxation persists as a weak JG relaxation at T → Tg, and in the glassy state.
Can a stable glass be superheated? Modelling the kinetic stability of coated glassy films
Authors: Douglass Ian , Harrowell Peter
Published: January 2013

The fabrication of ultra-stable glass films by vapour deposition and their subsequent front-like response to annealing are both manifestations of the enhancement of dynamics at the amorphous surface. We use the facilitated kinetic Ising model to model the behaviour of ultra-stable amorphous films when a coating is applied that suppresses the dynamics at the film surface. The consequences of this manipulation of the film include glass films that can be heated to temperatures in excess of the glass transition without transforming into the liquid, the possibility of direct visualization of the spatial distribution of intrinsic dynamic heterogeneities, and the possibility of using surface treatment to engineer relaxation of these glass films.
Spin transport properties in a double quantum ring with Rashba spin-orbit interaction
Authors: Naeimi Azadeh S. , Eslami Leila , Esmaeilzadeh Mahdi , Abolhassani Mohammad Reza
Published: January 2013

We study spin-resolved electron transport in a double quantum ring in the presence of Rashba spin-orbit interaction and a magnetic flux using quantum waveguide theory. We show that, at the proper values of the system parameters such as the Rashba coupling constant, the radius of the rings, and the angle between the leads, the double quantum ring can act as a perfect electron spin-inverter with very high efficiency. Also, the double quantum ring can work as a spin switch. The spin polarization of transmitted electrons can be controlled and changed from −1 to +1 by using a magnetic flux.
Experimental infrared measurements for hydrocarbon pollutant determination in subterranean waters
Authors: Lay-Ekuakille A. , Palamara I. , Caratelli D. , Morabito F. C.
Published: January 2013

Subterranean waters are often polluted by industrial and anthropic effluents that are drained in subsoil. To prevent and control pollution, legislations of different developed countries require an online monitoring measurement, especially for detecting organic solvents (chlorinated and unchlorinated ones). Online measurements include both real-time and no real-time measurements. In general, it is difficult to implement real-time measurements in stricto sensu for online acquisitions on aqueous effluents since they need to be processed by a modeling. This research presents an experimental measurement system based on infrared (IR) spectroscopy for aqueous effluents containing hydrocarbons and capable of displaying excellent values of pollutant concentrations even in instable conditions; the system is able to detect pollutants either in laminar or turbulent flow. The results show the possibility of avoiding the use of “Pitot tube” that is employed to create a stagnation point in order to convert kinetic energy into potential one. This conversion allows the transformation of a turbulent flow in a laminar flow making easy measurement of pollutants included in an aqueous effluent. Obviously, “Pitot tube” is also used for other fluid effluents. The obtained results have been compared with those produced by means of sophisticated IR instrumentation for laboratory applications.
Manipulating the properties of stable organic glasses using kinetic facilitation
Authors: Sepúlveda A. , Swallen Stephen F. , Ediger M. D.
Published: January 2013

In contrast to ordinary glasses, when highly stable organic glasses are annealed at temperatures above Tg, they transform heterogeneously into the liquid state by a constant velocity propagating front that initiates at the free surface. The evolution of this growth front has been interpreted as kinetic facilitation, i.e., efficiently packed molecules become un-jammed only when mobility is available in adjacent regions. Here we use physical vapor deposition to prepare highly stable glasses of indomethacin in which mobile regions are either added to or eliminated from the samples in an attempt to use the kinetic facilitation concept to manipulate the properties of these materials. The addition of higher mobility layers in the interior of a thin stable glass film or at the substrate surface is shown to initiate new growth fronts, thus demonstrating that kinetic facilitation occurs independently of free surface mobility. Conversely, capping the free surface with a higher Tg stable glass stops the growth front, apparently by eliminating surface mobility, thus increasing sample stability by slowing the transformation to the supercooled liquid.
High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2
Authors: Guo Huaihong , Yang Teng , Tao Peng , Wang Yong , Zhang Zhidong
Published: January 2013

We systematically study the effect of high pressure on the structure, electronic structure, and transport properties of 2H-MoS2, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation shows a vanishing anisotropy in the rate of structural change at around 25 GPa, in agreement with the experimental data. A conversion from van der Waals to covalent-like bonding is seen. Concurrently, a transition from semiconductor to metal occurs at 25 GPa from band structure calculation. Our transport calculations also find pressure-enhanced electrical conductivities and significant values of the thermoelectric figure of merit over a wide temperature range. Our study supplies a new route to improve the thermoelectric performance of MoS2 and of other transition metal dichalcogenides by applying hydrostatic pressure.
Correlated ab initio investigations on the intermolecular and intramolecular potential energy surfaces in the ground electronic state of the ${\rm O}_2^ - ({\rm X}{}^2\Pi _{\rm g}) - {\rm HF}({\rm X}{}^1\Sigma^ +)$O2−(XΠg2)− HF (XΣ+1) complex
Authors: Fawzy Wafaa M. , Elsayed Mahmoud , Zhang Yuchen
Published: January 2013

This work reports the first highly correlated ab initio study of the intermolecular and intramolecular potential energy surfaces in the ground electronic state of the ${\rm O}_2^ - ({\rm X}{}^2\Pi _{\rm g}) - {\rm HF}({\rm X}{}^1\Sigma^+)$O2−(XΠg2)− HF (XΣ+1) complex. Accurate electronic structure calculations were performed using the coupled cluster method including single and double excitations with addition of the perturbative triples correction [CCSD(T)] with the Dunning's correlation consistent basis sets aug-cc-pVnZ, n = 2–5. Also, the explicitly correlated CCSD(T)-F12a level of theory was employed with the AVnZ basis as well as the Peterson and co-workers VnZ-F12 basis sets with n = 2 and 3. Results of all levels of calculations predicted two equivalent minimum energy structures of planar geometry and Cs symmetry along the A″ surface of the complex, whereas the A′ surface is repulsive. Values of the geometrical parameters and the counterpoise corrected dissociation energies (Cp-De) that were calculated using the CCSD(T)-F12a/VnZ-F12 level of theory are in excellent agreement with those obtained from the CCSD(T)/aug-cc-pV5Z calculations. The minimum energy structure is characterized by a very short hydrogen bond of length of 1.328 Å, with elongation of the HF bond distance in the complex by 0.133 Å, and De value of 32.313 Kcal/mol. Mulliken atomic charges showed that 65% of the negative charge is localized on the hydrogen bonded end of the superoxide radical and the HF unit becomes considerably polarized in the complex. These results suggest that the hydrogen bond is an incipient ionic bond. Exploration of the potential energy surface confirmed the identified minimum and provided support for vibrationally induced intramolecular proton transfer within the complex. The T-shaped geometry that possesses C2v symmetry presents a saddle point on the top of the barrier to the in-plane bending of the hydrogen above and below the axis that connects centers of masses of the monomers. The height of this barrier is 7.257 Kcal/mol, which is higher in energy than the hydrogen bending frequency by 909.2 cm−1. The calculated harmonic oscillator vibrational frequencies showed that the H–F stretch vibrational transition in the complex is redshifted by 2564 cm−1 and gained significant intensity (by at least a factor of 30) with respect to the transition in the HF monomer. These results make the ${\rm O}_2^ - - {\rm HF}$O2−− HF complex an excellent prototype for infrared spectroscopic investigations on open-shell complexes with vibrationally induced proton transfer.
Simultaneous measurement of tunneling current and atomic dipole moment on Si(111)-(7 × 7) surface by noncontact scanning nonlinear dielectric microscopy
Authors: Yamasue Kohei , Cho Yasuo
Published: January 2013

Non-contact scanning nonlinear dielectric microscopy (NC-SNDM) can resolve the topography and dipole moment distribution of a Si(111)-(7 × 7) surface on an atomic level. We discuss the origin of the atomic contrast in dipole moment images based on simultaneously acquired time-averaged tunneling current images. The dipole moment images are found to have the same characteristics as the simultaneously acquired current images. This similarity between these two images does not originate from circuit crosstalk since it is suppressed by our circuit design that decouples the tip-sample capacitance and the tunneling current. Constant-height images also indicate that the atomic contrast is not artificially caused by feedback crosstalk. These results suggest that the atomic contrast is due to the variation in the tip-sample capacitance caused by modulation of atomic dipole moments by the local density of states of the surface.
Study of individual phonon scattering mechanisms and the validity of Matthiessen's rule in a gate-all-around silicon nanowire transistor
Authors: Aldegunde M. , Martinez A. , Barker J. R.
Published: January 2013

In this paper, we investigate the impact of different phonon scattering mechanisms on the performance of a small silicon gate-all-around nanowire field effect transistor. The Non-equilibrium Green's function (NEGF) framework in the effective mass approximation is used to describe the carrier transport in a wide range of bias conditions. For all gate bias conditions, acoustic phonons are found to be the most important scattering mechanism. At low drain bias, the total impact of the phonons increases monotonically with the gate bias as all the contributions from different phonons increase, but at high drain bias the drain current reduction remains almost constant. At high gate bias conditions, the calculations show a different behaviour for acoustic phonons at low and high drain bias, which substantially influences the total impact of phonon scattering at high gate biases. The drain current reduction, including all phonons, is in agreement with previous simulations using a tight-binding/NEGF approach [M. Luisier and G. Klimeck, Phys. Rev. B 80, 155430 (2009)]. We find a violation of Matthiessen's rule of 13%. A value of 16% is obtained through the use of a Green-Kubo formula, which includes a self-consistent calculation of the retarded Green's function. However, an overestimation of 23% is found if a semi-classical Kubo expression is used.
Effect of Ni-substitution on glass forming ability, mechanical, and magnetic properties of FeBNbY bulk metallic glasses
Authors: Masood Ansar , Ström V. , Belova L. , Rao K. V. , Ågren J.
Published: January 2013

We present a method to identify bulk glass forming ability by partial substitution of Fe by Ni in FeBNbY based amorphous alloy ribbons and as a consequence obtain enhanced mechanical and soft magnetic properties of bulk glassy rods of diameter as large as 4.5 mm. A detailed investigation of thermal, mechanical, and magnetic properties of (Fe0.72−x NixB0.24Nb0.04)95.5Y4.5 alloys (with x ∼ 0.02, 0.04, 0.06, 0.08, 0.1) was carried out. The supercooled regime (ΔTx) and other glass forming parameters, e.g., reduced glass transition temperature (Trg), the gamma (γ) parameter, etc., were found to be enhanced due to the Ni substitution resulting in improvement of glass forming ability (GFA). The maximum values of such parameters (ΔTx ∼ 94 K, Trg ∼ 0.644, and γ ∼ 0.435) were obtained for the alloy with x ∼ 0.06, making it possible to cast cylindrical rods with 4.5 mm diameter for this composition. Nanoindentation studies on glassy rods also point out that (Fe0.66Ni0.06B0.24Nb0.04)95.5Y4.5 alloy exhibit the maximum value of hardness (H ∼ 12 GPa) as well as elastic modulus (E ∼ 193 GPa) among all of these samples. In addition to these, that particular sample shows the lowest room temperature coercivity (Hc ∼ 210 mOe). By annealing at 823 K, Hc can be further reduced to 60 mOe due to its structural relaxation. We attribute the improved soft magnetic and mechanical properties of as-quenched (Fe0.66Ni0.06B0.24Nb0.04)95.5Y4.5 alloy to higher packing density attained due to its large glass forming ability.
Adhesion of the TiN/Fe interface with point defects from first principles
Authors: Wessel Michael , Skorodumova Natalia V.
Published: January 2013

We have investigated the bonding and adhesion of the TiN(001)/fcc-Fe(111) interface with and without defects using density functional theory. Substitutions in Fe, vacancies and impurities in TiN as well as the influence of vertical stress are studied. The performed bonding analysis shows that the main interaction between Fe and TiN originated from the Fe–N bonding, regardless of the specific set-up. For the ideal TiN(001)/fcc-Fe(111) interface, a complete separation of the interface is preferred to any transfer of iron atoms to the TiN surface. The presence of Ti and N vacancies or alloying elements at the interface further promotes this trend. Application of stress to the system lowers sliding barriers along the Tin/Fe interface.
Tailoring diffusion-induced stresses of core-shell nanotube electrodes in lithium-ion batteries
Authors: Hao Feng , Fang Daining
Published: January 2013

Carbon-coated electrode nanoparticles enhance the cycling stability of lithium-ion batteries due to their intrinsic electric conductivity and excellent tolerance to mechanical stress. To study diffusion-induced stresses of these nanocomposites, nanotube electrodes wrapped with carbon shells are investigated including the effects of surface stress. The results of our model show that diffusion-induced stresses strongly depend on the thickness of carbon layer, which should be tuned to endure material strengths, avoiding mechanical fracture. In addition, surface tension produces compressive stresses through the electrode materials, even a tensile state can turn into a state of compressive stress, which may become a resistance to brittle fracture.
Chaotic dynamics of a frequency-modulated microwave oscillator with time-delayed feedback
Authors: Dao Hien , Rodgers John C. , Murphy Thomas E.
Published: January 2013

We present a chaotic frequency-modulated microwave source that is governed by a simple, first-order nonlinear delay differential equation. When a sinusoidal nonlinearity is incorporated, the dynamical behaviors range from fixed-point to periodic to chaotic, depending on the feedback strength. When the sinusoidal nonlinearity is replaced by a binary nonlinearity, the system exhibits a complex periodic attractor with no fixed-point solution.
Controlling phase multistability in coupled period-doubling oscillators
Authors: Shabunin A. V.
Published: January 2013

A simple method of switching between coexisting attractors in two coupled period-doubling oscillators is proposed. It is based on “pulling” phases of oscillations into suitable value by means of two periodic forces which simultaneously influence the both sub-systems. The frequency and the phase-shift of the forces are key parameters of the control. Their choice determines the resulted regime. The method is tested on example of coupled Chua's oscillators and exhibits its efficiency both for periodic and for chaotic attractors.
Chemical pressure effect on thermoelectric properties of Ca and Ba substituted SrSi2 alloys
Authors: Lue C. S. , Wong S. F. , Huang J. Y. , Hsieh H. L. , Liao H. Y. , Ramachandran B. , Kuo Y. K.
Published: January 2013

We report the study of temperature-dependent electrical resistivity, Seebeck coefficient, and thermal conductivity of the Sr1−xCaxSi2 and Sr1−xBaxSi2 alloys to elucidate the chemical pressure effect on the thermoelectric performance, characterized by the figure-of-merit, ZT. It is found that the room-temperature electrical resistivity and thermal conductivity are slightly reduced through the substitution of Ca and Ba (x < 0.10) onto the Sr sites of SrSi2. Moreover, the room-temperature Seebeck coefficients of these samples are substantially enhanced upon substitution. These promising results lead to a significant enhancement in the ZT value of the substituted SrSi2 alloys as compared to the parent compound SrSi2. Namely, the highest room-temperature ZT values of ∼0.17 and ∼0.11 were obtained for the Sr0.92Ca0.08Si2 and Sr0.93Ba0.07Si2 alloys, much larger than that of pure SrSi2.
Modeling of feature profile evolution for ion etching
Authors: Li Kun-Dar
Published: January 2013

A kinetic model is presented to investigate the profile evolution during ion etching. The effects of ion sputtering, redeposition, and diffusion processes are all taken into consideration in the formation mechanism of surface profile. The dominant factors accounting for the surface smoothening and roughening during ion etching are well explained in this study. Under high ion flux or ion energy, the sputtering effect plays a controlling role in roughening the surface profile with a high etching rate. While decreasing ion flux or ion energy, the surface profile is smoothened by the diffusion mechanism with a long time ion irradiation. For a low temperature, the characteristic length of nanostructures decreases with a sputtered feature profile due to the low mobility. Our simulation results are consistent well with many experimental observations. This theoretical model provides an efficient numerical approach to fully understand the mechanism for the formation of surface profile allowing for designing of appropriate experiments to form specific nanostructures through ion-beam technology.
DFT study of vibronic properties of d8 (Ni-, Pd-, and Pt-) phthalocyanines
Authors: Pouladsaz D. , Schreiber M. , Gopakumar T. G.
Published: January 2013

By means of density functional theory, we have studied the electronic structure and vibronic properties of single neutral NiPc, PdPc, and PtPc molecules and their singly and doubly ionized cations and anions. In particular, the vibronic couplings and reorganization energies of all systems are compared. Partitioning of the reorganization energy, corresponding to the photoelectron spectra of the first and second ionizations of studied molecules, into normal mode contributions shows that the major contributions are due to several vibrational modes with a1g symmetry and energies lower than 1600 cm−1. The results reveal that the reorganization energy due to the singly positive ionization in the studied molecules is up to about one order of magnitude less than other reorganization energies. This makes these metal phthalocyanines, from the perspective of intramolecular reorganization energies, attractive as electron donor for intramolecular electron transfer in electron acceptor-donor systems.
Polarization consistent basis sets. VIII. The transition metals Sc-Zn
Authors: Jensen Frank
Published: January 2013

Polarization consistent basis sets, optimized for density functional calculations, are proposed for the transition metals Sc-Zn. The basis set composition in terms of number of primitive functions and the contraction is defined based on energetic analyses of atoms and molecules along the lines used in previous work and on the performance for molecular systems. The performance for atomization energies and dipole moments is compared to other widely used basis sets, and it is shown that the new basis sets allow a systematic reduction of basis set errors and, in general, have basis set errors lower than or at par with existing ones.
Anomalous length dependence of the conductance of graphene nanoribbons with zigzag edges
Authors: Bilić Ante , Sanvito Stefano
Published: January 2013

Charge transport through two sets of symmetric graphene nanoribbons with zigzag shaped edges in a two-terminal device has been investigated, using density functional theory combined with the non-equilibrium Green's function method. The conductance has been explored as a function of nanoribbon length, bias voltage, and the strength of terminal coupling. The set of narrower nanoribbons, in the form of thiolated linear acenes, shows an anomalous length dependence of the conductance, which at first exhibits a drop and a minimum, followed by an evident rise. The length trend is shown to arise because of a gradual transformation in the transport mechanism, which changes from being governed by a continuum of out-of-plane π type and in-plane state channels to being fully controlled by a single, increasingly more resonant, occupied π state channel. For the set of nanoribbons with a wider profile, a steady increase is observed across the whole length range, owing to the absence of the former transport mechanism. The predicted trends are confirmed by the inclusion of self-interaction correction in the calculations. For both sets of nanoribbons the replacement of the strongly coupling thiol groups by weakly bonding phenathroline has been found to cause a strong attenuation with the length and a generally low conductance.
Electron affinities and ionisation potentials for atoms via “benchmark” tdDFT calculations with and without exchange kernels
Authors: Gould Tim , Dobson John F.
Published: January 2013

One of the known weaknesses of the adiabatic connection fluctuation dissipation (ACFD) correlation energy functional under the direct random-phase approximation (RPA) is its failure to accurately predict energy differences between dissimilar systems. In this work we evaluate ionisation potentials I and electron affinities A for atoms and ions with one to eighteen electrons using the ACFD functional under the RPA, and with the “PGG (Petersilka-Gossmann-Gross)” and “RXH (radial exchange hole)” model exchange kernels. All calculations are carried out using a real-space, all electron method with an exact exchange groundstate to minimise errors. As expected, the RPA is less accurate even than some regular density functional theory approaches, while the introduction of a dynamical exchange kernel improves results. In contrast to the case of atomic groundstate energies, the PGG kernel outperforms the RXH kernel for I and A. Mean absolute errors for I/A are found to be 3.27/2.38 kcal/mol, 4.38/5.43 kcal/mol, and 9.24/ 8.94 kcal/mol for the PGG, RXH, and RPA, respectively. We thus show that the inclusion of even the simple “RXH” kernel improves both quantities when compared to the RPA.
Degenerate determinant representation of solutions of the nonlinear Schrödinger equation, higher order Peregrine breathers and multi-rogue waves
Authors: Gaillard Pierre
Published: January 2013

We present a new representation of solutions of the focusing NLS equation as a quotient of two determinants. This work is based on a recent paper in which we have constructed a multi-parametric family of solutions of this equation in terms of Wronskians. This formulation was written in terms of a limit involving a parameter. Here we give a very compact formulation without presence of a limit. This is a completely new result which gives a very efficient procedure to construct families of quasi-rational solutions of the NLS equation. With this method, we construct Peregrine breathers of orders N = 4–6 and multi-rogue waves associated by deformation of parameters.
A distributed, graphical user interface based, computer control system for atomic physics experiments
Authors: Keshet Aviv , Ketterle Wolfgang
Published: January 2013

Atomic physics experiments often require a complex sequence of precisely timed computer controlled events. This paper describes a distributed graphical user interface-based control system designed with such experiments in mind, which makes use of off-the-shelf output hardware from National Instruments. The software makes use of a client-server separation between a user interface for sequence design and a set of output hardware servers. Output hardware servers are designed to use standard National Instruments output cards, but the client-server nature should allow this to be extended to other output hardware. Output sequences running on multiple servers and output cards can be synchronized using a shared clock. By using a field programmable gate array-generated variable frequency clock, redundant buffers can be dramatically shortened, and a time resolution of 100 ns achieved over effectively arbitrary sequence lengths.
High-order sideband generation in bulk GaAs
Authors: Zaks B. , Banks H. , Sherwin M. S.
Published: January 2013

When an intense THz field at frequency fTHz is applied to excitons resonantly created in bulk GaAs by a near infrared laser at frequency fNIR, sidebands are observed at frequencies fsideband = fNIR + 2nfTHz, where n is an integer. At temperature T = 10 K, sidebands of order −4 ≤ 2n ≤ 16 are observed. Sidebands up to 10th order persist at 170 K.
Far-field super-resolution imaging using near-field illumination by micro-fiber
Authors: Hao Xiang , Liu Xu , Kuang Cuifang , Li Yanghui , Ku Yulong , Zhang Haijun , Li Haifeng , Tong Limin
Published: January 2013

We propose an approach that uses a conventional optical microscope to achieve optical super-resolution. This approach will provide a direct, non-invasive, and far-field access in the observation of both metallic and non-metallic objects with a spatial resolution of tens-of-nanometres, achieved in a single snap shot. This method, combines near-field illumination by the micro-fiber and a passive spatial frequency shift by the sample itself, offering a promising approach to surface tomography imaging without localized field enhancement by surface plasmon polaritons. Our results present the potential of breaking the diffractive barrier using a conventional wide-field optical microscope within the visible spectrum.
Spiral growth of topological insulator Sb2Te3 nanoplates
Authors: Hao Guolin , Qi Xiang , Fan Yinping , Xue Lin , Peng Xiangyang , Wei Xiaolin , Zhong Jianxin
Published: January 2013

Sb2Te3 nanoplates synthesized by vapor phase deposition method have been systemically investigated employing atomic force microscopy, which exhibit regular spiral structures on the surface. The height of spiral steps is determined to be 1 nm corresponding to one quintuple layer, with an inter-step separation ranging from 500 nm to 1 μm. Growth mechanism of spiral structures on the Sb2Te3 nanoplate surface is elucidated, which can be applied to other layered materials with van der Waals epitaxy growth. The electrostatic properties of Sb2Te3 nanoplates with spiral structures are also simultaneously characterized.
Collisional drag may lead to disappearance of wave-breaking phenomenon of lower hybrid oscillations
Authors: Maity Chandan , Chakrabarti Nikhil
Published: January 2013

The inhomogeneity in the magnetic field in a cold electron-ion non-dissipative homogeneous plasma leads to the breaking of lower hybrid modes via phase mixing phenomenon [Maity et al. Phys. Plasmas 19, 102302 (2012)]. In this work, we show that an inclusion of collisional drag force in fluid equations may lead to the disappearance of the wave-breaking phenomenon of lower hybrid oscillations. The nonlinear analysis in Lagrangian variables provides an expression for a critical value of damping rate, above which spikes in the plasma density profile may disappear. The critical damping rate depends on the perturbation and magnetic field inhomogeneity amplitudes as well as the ratio of the magnetic field inhomogeneity and perturbation scale lengths.
Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0)
Authors: Liu Shu , Chen Jun , Zhang Zhaojun , Zhang Dong H.
Published: January 2013

We report a quantum state-to-state reaction dynamics study for the title reaction. The calculation was based on an approximation that we introduced to the eight-dimensional model for the X + YCZ3 → XY + CZ3 type of reactions that restricts the non-reacting CZ3 group in C3V symmetry proposed by Palma and Clary [J. Chem. Phys. 112, 1859 (2000)10.1063/1.480749], by assuming that the CZ3 group can rotate freely with respect to its C3V symmetry axis. With the CH bond length in group fixed at its equilibrium distance, the degree of freedom included in the calculation was reduced to six. Our calculation shows that the six-dimensional treatment can produce reaction probabilities essentially indistinguishable from the seven-dimensional (with CH bond length fixed in the original eight-dimensional model) results. The product vibrational/rotational state distributions and product energy partitioning information are presented for ground initial rovibrational state with the total angular momentum J = 0.
Quantum erasure with causally disconnected choice
Authors: Ma Xiao-Song , Kofler Johannes , Qarry Angie , Tetik Nuray , Scheidl Thomas , Ursin Rupert , Ramelow Sven , Herbst Thomas , Ratschbacher Lothar , Fedrizzi Alessandro , Jennewein Thomas , Zeilinger Anton
Published: January 2013

The counterintuitive features of quantum physics challenge many common-sense assumptions. In an interferometric quantum eraser experiment, one can actively choose whether or not to erase which-path information (a particle feature) of one quantum system and thus observe its wave feature via interference or not by performing a suitable measurement on a distant quantum system entangled with it. In all experiments performed to date, this choice took place either in the past or, in some delayed-choice arrangements, in the future of the interference. Thus, in principle, physical communications between choice and interference were not excluded. Here, we report a quantum eraser experiment in which, by enforcing Einstein locality, no such communication is possible. This is achieved by independent active choices, which are space-like separated from the interference. Our setup employs hybrid path-polarization entangled photon pairs, which are distributed over an optical fiber link of 55 m in one experiment, or over a free-space link of 144 km in another. No naive realistic picture is compatible with our results because whether a quantum could be seen as showing particle- or wave-like behavior would depend on a causally disconnected choice. It is therefore suggestive to abandon such pictures altogether.
Determinants of dynamic changes in serum creatinine in acute decompensated heart failure: the importance of blood pressure reduction during treatment
Authors: Dupont Matthias , Mullens Wilfried , Finucan Michael , Taylor David O. , Starling Randall C. , Tang W.H. Wilson
Published: January 2013

Aims

‘Worsening renal function’ (WRF) and ‘improvement in renal function’ (IRF) monitored by changes in serum creatinine are frequently encountered during treatment of acute decompensated heart failure (ADHF). We sought to establish the important haemodynamic determinants of alterations in serum creatinine.

Methods and results

We reviewed data from 443 patients treated for ADHF with haemodynamic guidance in a single centre. WRF and IRF were defined as a 25% increase or decrease in estimated glomerular filtration rate (eGFR) from time of admission to pulmonary artery catheter removal, respectively. Of the 443 patients, 46 (10%) experienced WRF and 127 (29%) had IRF. Baseline eGFR was lower in patients with IRF when compared with stable patients or those with WRF (45 ± 25 vs. 63 ± 30 vs. 68 ± 27 mL/min/m2, respectively, P < 0.0001). In contrast, the relative decrease in mean blood pressure (BP) was more pronounced in patients with WRF when compared with stable patients or those with IRF (15 ± 15 vs. 9 ± 17 vs. 4 ± 15%, respectively, P = 0.003). With larger decreases in mean BP, there was greater likelihood of experiencing WRF (P = 0.04) but less likelihood of experiencing IRF (P = 0.01). In contrast, the degree of changes in right atrial pressure or cardiac index did not affect the propensity for developing WRF or IRF. There was no difference in adverse clinical outcomes (death, heart transplantation, LV assist device implantation, or readmission) between the three groups (P = 0.56).

Conclusion

Blood pressure decrease, rather than alterations in cardiac output or central venous pressure, were associated with changes in serum creatinine during treatment of ADHF.
Levosimendan in acute heart failure following primary percutaneous coronary intervention‐treated acute ST‐elevation myocardial infarction. Results from the LEAF trial: a randomized, placebo‐controlled study
Authors: Husebye Trygve , Eritsland Jan , Müller Carl , Sandvik Leiv , Arnesen Harald , Seljeflot Ingebjørg , Mangschau Arild , Bjørnerheim Reidar , Andersen Geir Øystein
Published: January 2013

Aims

The calcium sensitizer levosimendan may counteract stunning after reperfusion of ischaemic myocardium, but no randomized placebo‐controlled trials exist regarding its use in PCI‐treated ST‐segment elevation infarction (STEMI). We evaluated the efficacy and safety of levosimendan in patients with a primary PCI‐treated STEMI complicated by symptomatic heart failure (HF).

Methods and results

A total of 61 patients developing clinical signs of HF within 48 h after a primary PCI‐treated STEMI (including cardiogenic shock) were randomized double‐blind to a 25 h infusion of levosimendan or placebo. The primary endpoint was change in wall motion score index (WMSI) from baseline to day 5 measured by echocardiography. There was a significantly larger improvement in WMSI from baseline to day 5 in the levosimendan group compared with placebo (from 1.94 ± 0.20 to 1.66 ± 0.31 vs. 1.99 ± 0.22 to 1.83 ± 0.26, respectively, P = 0.031). There were significantly more episodes of hypotension during study drug infusion in the levosimendan group (67% vs. 36%, P = 0.029), but no significant difference in blood pressure at the end of infusion or in use of vasopressors. No significant between‐group differences in changes in NT‐proBNP levels, clinical composite score, frequency of atrial fibrillation or ventricular arrhythmia, infarct size at 6 weeks, or new clinical events up to 6 months were found. One and four patients died in the levosimendan and placebo group, respectively.

Conclusions

Levosimendan treatment improved contractility in post‐ischaemic myocardium in patients with PCI‐treated STEMI complicated by HF. The treatment was well tolerated, without any increase in arrhythmias.

Trial registration: NCT00324766
Genetic Skin Disorders
Authors: Sybert Virginia
Published: January 2013

This lavishly-illustrated resource represents a comprehensive survey of well over 300 distinct inherited dermatologic conditions. Each disease entry follows a consistent format, containing sections devoted to dermatologic features, associated clinical abnormalities, histopathology, biochemical and molecular information, treatment, mode of inheritance and recurrence risk, prenatal diagnosis, and information on differential diagnosis. Any clinician faced with a patient in whom the possibility for a genetic disorder of the skin exists will find this book a practical tool of immense interest.
Urticaria
Authors: Sybert Virginia P.
Published: January 2013

Familial Cold Urticaria – Hereditary Angioedema – Melkersson-Rosenthal Syndrome – Muckle-Wells Syndrome – NOMID/CINCA – Urticaria Pigmentosa
Other Disorders
Authors: Sybert Virginia P.
Published: January 2013

Congenital Erosive and Vesicular Dermatosis – Erythermalgia – Michelin Tire Baby – Stiff Skin
Multiple Sclerosis Care - A Practical Manual
Authors: Zajicek John , Freeman Jennifer , Porter Bernadette
Published: January 2013

Multiple Sclerosis Care - A Practical Manual is a concise and easy to use reference source for all aspects of care in the management and understanding of Multiple Sclerosis (MS). Teams of doctors, nurses, physio and occupational therapists, social workers and other care workers will find it an accessible, useful and handy resource.