bluuebunny/crossref_metadata_2025 huggingface dataset:
SERS studies of DNA nucleobases using new silver poly(methyl methacrylate) nanocomposites as analytical platforms
Authors: Pinheiro Paula C. , Fateixa Sara , Nogueira Helena I. S. , Trindade Tito
Published: October 2014

The implementation of polymer‐based composites provides a plausible alternative to develop efficient, handy and scalable substrates for surface‐enhanced Raman spectroscopy (SERS) aiming the widespread use of this technique for chemical analysis and molecular sensing. In this research, new poly(methylmethacrylate) based nanocomposites for SERS were prepared by in situ miniemulsion polymerization in the presence of organically capped metal silver nanoparticles. The ensuing composites have been investigated as analytical platforms for SERS detection of DNA constituents for variable analytical conditions. Finally, we show that in special cases, selective detection of DNA bases by SERS can be possible by varying the pH of the solution under analysis. Copyright © 2014 John Wiley & Sons, Ltd.
Redshift of large wave vector LO phonon modes in wurtzite semiconductors due to the presence of free charge carriers
Authors: Kranert Christian , Schmidt‐Grund Rüdiger , Grundmann Marius
Published: October 2014

We report on the influence of free charge carriers on longitudinal optical (LO) phonons with large wave vectors in wurtzite semiconductors, which are observed by Raman scattering with excitation photon energy above the band gap. Charge carriers induced by doping or optical excitation result in Landau damping of these phonon modes. This causes a redshift of the observed LO Raman lines, which can be described by the same theoretical description developed for GaAs. We show that for moderate excitation power densities and bulk‐like samples, photoexcited charge carriers are the dominant cause for such a redshift rather than heating of the sample. Copyright © 2014 John Wiley & Sons, Ltd.
Exact constants in Poincaré type inequalities for functions with zero mean boundary traces
Authors: Nazarov A. I. , Repin S. I.
Published: October 2014

In this paper, we investigate Poincaré type inequalities for the functions having zero mean value on the whole boundary of a Lipschitz domain or on a measurable part of the boundary. We find exact and easily computable constants in these inequalities for some basic domains (rectangles, cubes, and right triangles) and discuss applications of the inequalities to quantitative analysis of partial differential equations. Copyright © 2014 John Wiley & Sons, Ltd.
Inverse problems for impulsive Dirac operators with spectral parameters contained in the boundary and multitransfer conditions
Authors: Keskin B.
Published: October 2014

An inverse spectral problem is considered for Dirac operators with parameter‐dependent transfer conditions inside the interval, and parameter appears also in one boundary condition. The approach that was used in the investigation of uniqueness theorems of inverse problems for Weyl function or two eigenvalue sets is employed. Copyright © 2014 John Wiley & Sons, Ltd.
Existence of global weak solutions for Navier‐Stokes‐Poisson equations with quantum effect and convergence to incompressible Navier‐Stokes equations
Authors: Yang Jianwei , Ju Qiangchang
Published: October 2014

In this paper, we consider a three dimensional quantum Navier‐Stokes‐Poisson equations. Existence of global weak solutions is obtained, and convergence toward the classical solution of the incompressible Navier‐Stokes equation is rigorously proven for well prepared initial data. Furthermore, the associated convergence rates are also obtained. Copyright © 2014 John Wiley & Sons, Ltd.
Calibration of one‐dimensional flow setup used for estimating fabric permeability using three different reference media
Authors: Barari B. , Pillai K.M.
Published: October 2014

Experimental estimation of the permeability of reinforcement fabrics is very important in conducting accurate mold‐filling simulations for liquid composite molding (LCM) processes employed to manufacture polymer matrix composites. In this study, the one‐dimensional (1D) flow based permeability measuring setup was calibrated for the first time using three different reference media: an aluminum block with drilled parallel holes, a lattice of 3D unit cells created using rapid prototyping, and carbon fabric used in the recently concluded permeability bench‐mark study [Vernet N, et al. Compos Part A, 61, 172 (2014)]. The steady‐state permeability was estimated for all the three cases while the transient permeability was estimated only for the lattice‐type and carbon fabric media. The carbon‐fabric results were presented as the transient and steady‐state permeabilities for three different directions of 0°, 45°, and 90°, and the in‐plane principal permeability components were calculated using the correlations for anisotropic fabrics. The results for the aluminum‐plate and lattice‐like media were compared with the previous numerical and experimental studies and good agreement was observed. To validating the carbon‐fabric results, the experimental permeability was compared with two different analytical permeabilities for dual‐scale porous media [Papathanasiou, Int. J. Multiphase Flow, 27(8), 1451 (2001) and K.M. Pillai and S.G. Advani, Transport Porous Med., 21(1), 1 (1995)], and a good agreement with experimental results established the accuracy of our 1D flow setup. The study raises some important questions on the permeability benchmark study conducted recently [Vernet N, et al. Compos Part A, 61, 172 (2014)]. POLYM. COMPOS., 37:925–935, 2016. © 2014 Society of Plastics Engineers
Polyimide polydimethylsiloxane triblock copolymers for thin film composite gas separation membranes
Authors: Gurr Paul A. , Scofield Joel M. P. , Kim Jinguk , Fu Qiang , Kentish Sandra E. , Qiao Greg G.
Published: October 2014

This article demonstrates the successful fabrication of thin‐film‐composite (TFC) membranes containing well‐defined soft‐hard‐soft triblock copolymers. Based on “hard” polyimide (PI) and “soft” polydimethylsiloxane (PDMS), these triblock copolymers (PDMS‐b‐PI‐b‐PDMS), were prepared via condensation polymerization, and end‐group allylic functionalization to prepare the polyimide component and subsequent “click” coupling with the soft azido functionalized PDMS component. The selective layer consisted of pure PDMS‐b‐PI‐b‐PDMS copolymers which were cast onto a precast crosslinked‐PDMS gutter layer which in turn was cast onto a porous polyacrylonitrile coated substrate. The TFC membranes' gas transport properties, primarily for the separation of carbon dioxide (CO2) from nitrogen (N2), were determined at 35 °C and at a feed pressure of 2 atm. The TFC membranes showed improvements in gas permselectivity with increasing PDMS weight fraction. These results demonstrate the ability for glassy, hard polymer components to be coated onto otherwise incompatible surfaces of highly permeable soft TFC substrates through covalent coupling. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014, 52, 3372–3382
A minimal model of protein–protein binding affinities
Authors: Janin Joël
Published: October 2014

A minimal model of protein–protein binding affinity that takes into account only two structural features of the complex, the size of its interface, and the amplitude of the conformation change between the free and bound subunits, is tested on the 144 complexes of a structure‐affinity benchmark. It yields Kd values that are within two orders of magnitude of the experiment for 67% of the complexes, within three orders for 88%, and fails on 12%, which display either large conformation changes, or a very high or a low affinity. The minimal model lacks the specificity and accuracy needed to make useful affinity predictions, but it should help in assessing the added value of parameters used by more elaborate models, and set a baseline for evaluating their performances.
Nucleic acid induced unfolding of recombinant prion protein globular fragment is pH dependent
Authors: Bera Alakesh , Nandi Pradip K.
Published: October 2014

Nucleic acid can catalyze the conversion of α‐helical cellular prion protein to β‐sheet rich Proteinase K resistant prion protein oligomers and amyloid polymers in vitro and in solution. Because unfolding of a protein molecule from its ordered α‐helical structure is considered to be a necessary step for the structural conversion to its β‐sheet rich isoform, we have studied the unfolding of the α‐helical globular 121–231 fragment of mouse recombinant prion protein in the presence of different nucleic acids at neutral and acid pH. Nucleic acids, either single or double stranded, do not have any significant effect on the secondary structure of the protein fragment at neutral pH; however the protein secondary structure is modified by the nucleic acids at pH 5. Nucleic acids do not show any significant effect on the temperature induced unfolding of the globular prion protein domain at neutral pH which, however, undergoes a gross conformational change at pH 5 as evidenced from the lowering of the midpoint of thermal denaturation temperatures, Tm, of the protein. The extent of Tm decrease shows a dependence on the nature of nucleic acid. The interaction of nucleic acid with the nonpolar groups exposed from the protein interior at pH 5 probably contributes substantially to the unfolding process of the protein.
Linking 3D and 2D binding kinetics of membrane proteins by multiscale simulations
Authors: Xie Zhong‐Ru , Chen Jiawen , Wu Yinghao
Published: October 2014

Membrane proteins are among the most functionally important proteins in cells. Unlike soluble proteins, they only possess two translational degrees of freedom on cell surfaces, and experience significant constraints on their rotations. As a result, it is currently challenging to characterize the in situ binding of membrane proteins. Using the membrane receptors CD2 and CD58 as a testing system, we developed a multiscale simulation framework to study the differences of protein binding kinetics between 3D and 2D environments. The association and dissociation processes were implemented by a coarse‐grained Monte‐Carlo algorithm, while the dynamic properties of proteins diffusing on lipid bilayer were captured from all‐atom molecular dynamic simulations. Our simulations show that molecular diffusion, linker flexibility and membrane fluctuations are important factors in adjusting binding kinetics. Moreover, by calibrating simulation parameters to the measurements of 3D binding, we derived the 2D binding constant which is quantitatively consistent with the experimental data, indicating that the method is able to capture the difference between 3D and 2D binding environments. Finally, we found that the 2D dissociation between CD2 and CD58 is about 100‐fold slower than the 3D dissociation. In summary, our simulation framework offered a generic approach to study binding mechanisms of membrane proteins.
Distal Humeral Hemiarthroplasty: Indications, Results, and Complications. A Systematic Review
Authors: Dunn John , Kusnezov Nicholas , Pirela-Cruz Miguel
Published: October 2014

Background

Distal humeral hemiarthroplasty (DHH) is a treatment option for unreconstructable intra-articular distal humerus fractures. DHH may also be used in the setting of rheumatoid arthritis, orthopaedic tumor with significant bone loss, malunion, or osteomyelitis. DHH has specific advantages over other, more common, treatment modalities: total elbow arthroplasty (TEA) and open reduction internal fixation (ORIF). DHH is especially a reasonable option in younger patients to preserve bone stock, avoid significant weight restrictions, and limit loosening.

Methods

The literature was reviewed for all cases of DHH for fracture and non-fracture indications between 1947 and 2014. Two hundred thirty-six papers were identified; 4 studies including 17 patients met criteria for non-fracture indications and 13 studies including 116 patients were identified for fracture indications. A systematic review was generated; patient indications, outcomes, and complications were recorded.

Results

For non-fracture indications, good to excellent results were achieved in 76.5 % of patients with a mean arc of motion of 62° at mean follow up of 46.3 months. Half of the patients experienced a complication, most commonly stiffness. Loosening of the prosthesis was not noted in any patient. For fractures, good to excellent results were achieved in 67.4 % of patients with a mean arc of motion of 98.3° at a mean follow up of 42.2 months. One third of the patients experienced a complication but only 1.7 % experienced loosening of the prosthesis.

Conclusion

Here, we present the first review of the indications for DHH. DHH is a reasonable treatment option for older patients with unreconstructable intra-articular fractures of the distal humerus as well as younger patients with rheumatoid arthritis, orthopaedic tumor with significant bone loss, malunion, or osteomyelitis.
The “Thumbs-up” Sign and Trapeziometacarpal Joint Injection: A Useful Clinical Indicator
Authors: Erpelding Jason M. , Shnayderman Dimitryi , Mickschl Dara , Daley Roger A. , Grindel Steven I.
Published: October 2014

Background

Several clinical studies investigating the accuracy and efficacy of trapeziometacarpal injection exist. Some studies utilize anatomical landmarks for proper injection placement while others utilize modalities including ultrasound and fluoroscopy. The changes of limb position that occur at the time of intra-articular injection can provide valuable visual and tactile feedback to the clinician. The purpose of this study is to investigate the occurrence of the “Thumbs-up” sign with injection of the thumb trapeziometacarpal joint as a useful and reliable clinical indicator of intra-articular trapeziometacarpal injection and correlate level and duration of pain relief.

Methods

Trapeziometacarpal joint injections were performed on twenty-seven thumbs utilizing anatomic landmarks. At the time of injection, the presence or absence of the “Thumbs-up” sign was noted, and needle location was verified after injection with orthogonal mini-C arm fluoroscopic images. Visual analog pain scale scores were obtained pre-injection and by follow-up telephone calls at 1 week, 6 weeks, and 3 months post injection.

Results

Twenty-four of twenty-seven injections demonstrated a positive “Thumbs-up” sign. There were three negative “Thumbs-Up” injections. The thumbs-up sign demonstrated a 92.3 % sensitivity. Eighteen of twenty-seven thumbs had sustained relief at 3 months post injection.

Conclusions

The “Thumbs-up” sign is a practical clinical tool that gives the practitioner important visual feedback at the time of injection. Patient relaxation and joint compliance are limiting factors. The “Thumbs-up” sign is an inexpensive indicator of successful intra-articular injection and may obviate the need and expense of advanced imaging modalities at the time of injection.
Numerical Investigation of Influence of the Martensite Volume Fraction on DP Steels Fracture Behavior on the Basis of Digital Material Representation Model
Authors: Perzyński Konrad , Madej Łukasz , Wang Jinfeng , Kuziak Roman , Hodgson Peter D.
Published: October 2014

Development of the methodology for creating reliable digital material representation (DMR) models of dual-phase steels and investigation of influence of the martensite volume fraction on fracture behavior under tensile load are the main goals of the paper. First, an approach based on image processing algorithms for creating a DMR is described. Then, obtained digital microstructures are used as input for the numerical model of deformation, which takes into account mechanisms of ductile fracture. Ferrite and martensite material model parameters are evaluated on the basis of micropillar compression tests. Finally, the model is used to investigate the impact of the martensite volume fraction on the DP steel behavior under plastic deformation. Results of calculations are presented and discussed in the paper.
Rejection sensitivity and adolescents' perceptions of romantic interactions
Authors: Norona Jerika C. , Salvatore Joseph F. , Welsh Deborah P. , Darling Nancy
Published: October 2014

Rejection sensitivity – the tendency to expect, perceive, and overreact to rejection by others – is linked with individuals' expectations that their romantic partners' behaviors have negative intent, even if, perhaps, such behaviors could be considered neutral when observed by another. The aim of the present study was to test this proposition, derived from rejection sensitivity theory, using a Video‐Recall Procedure with adolescent couples in the US (N = 386 adolescents, 50% girls). We examined whether adolescents who were more sensitive to rejection perceived their romantic partners' behaviors as more conflictual than when viewed by trained, third‐party observers. Findings suggest that, at the micro‐analytic level, higher rejection sensitivity is associated with adolescents' heightened perception of their romantic partners as conflictual when compared to observers, who more often coded the same behaviors as neutral rather than conflictual. Implications for adolescent mental health and well‐being are discussed.
Der ÖGD überwacht die Krankenhaushygiene
Authors: Höller Christiane
Published: October 2014

Einleitung

Nosokomiale Infektionen stellen eine ernst zu nehmende Bedrohung für Patienten dar. Die Krankenhaushygiene ist in den letzten Jahren zunehmend in den allgemeinen Fokus gerückt und hat zu entsprechenden gesetzlichen Änderungen geführt. Die infektionshygienische Überwachung medizinischer Einrichtungen ist eine Kernaufgabe des Öffentlichen Gesundheitsdienstes und dient dazu, den Patientenschutz zu verbessern.
Sozialmedizinische Begutachtung als Aufgabe des öffentlichen Gesundheitsdienstes
Authors: Lederer Peter
Published: October 2014

Einleitung

Die sozialmedizinische Begutachtung ist eine gesetzliche geregelte Aufgabe des ÖGD. Die föderale und lokale Struktur des ÖGD mit unterschiedlicher Größe der Gesundheitsämter bedingt, dass Gutachten in kleineren Ämtern von „Generalisten“, in größeren von „Spezialisten“ erstellt werden.* In mehreren Bundesländer wurden zentrale medizinische Untersuchungsstellen eingerichtet, in denen die medizinischen Gutachten zu Fragen der Dienst(un)fähigkeit der jeweiligen Landesbeamtinnen und -beamten erstellt werden. Wesentlicher Grund für die Einrichtung solcher zentralisierter Gutachterdienste des ÖGD war ein möglichst einheitlicher Bewertungsmaßstab durch Spezialisierung. Staatliche und kommunale Auftraggeber setzen ihr Vertrauen in die Unabhängigkeit und Qualität der sozialmedizinischen Gutachten des öffentlichen Gesundheitsdienstes.

(*Anmerkung: Dieser Aspekt ist sinngemäß im Text enthalten)
Delusion proneness and ‘jumping to conclusions’: relative and absolute effects
Authors: van der Leer L. , Hartig B. , Goldmanis M. , McKay R.
Published: October 2014

Background.

That delusional and delusion-prone individuals ‘jump to conclusions’ is one of the most robust and important findings in the literature on delusions. However, although the notion of ‘jumping to conclusions’ (JTC) implies gathering insufficient evidence and reaching premature decisions, previous studies have not investigated whether the evidence gathering of delusion-prone individuals is, in fact, suboptimal. The standard JTC effect is a relative effect but using relative comparisons to substantiate absolute claims is problematic. In this study we investigated whether delusion-prone participants jump to conclusions in both a relative and an absolute sense.

Method.

Healthy participants (n = 112) completed an incentivized probabilistic reasoning task in which correct decisions were rewarded and additional information could be requested for a small price. This combination of rewards and costs generated optimal decision points. Participants also completed measures of delusion proneness, intelligence and risk aversion.

Results.

Replicating the standard relative finding, we found that delusion proneness significantly predicted task decisions, such that the more delusion prone the participants were, the earlier they decided. This finding was robust when accounting for the effects of risk aversion and intelligence. Importantly, high-delusion-prone participants also decided in advance of an objective rational optimum, gathering fewer data than would have maximized their expected payoff. Surprisingly, we found that even low-delusion-prone participants jumped to conclusions in this absolute sense.

Conclusions.

Our findings support and clarify the claim that delusion formation is associated with a tendency to ‘jump to conclusions’. In short, most people jump to conclusions, but more delusion-prone individuals ‘jump further’.
Die Bedeutung von Fallzahl und Power in der klinischen Forschung
Authors: Held Ulrike
Published: October 2014

Zur Beurteilung der Wirksamkeit einer neuen Therapie ist es in der klinischen Forschung wichtig, vor Studienbeginn eine Fallzahlplanung durchzuführen. Basierend auf dem Studiendesign, der erwarteten Grösse des Therapieeffekts, seiner Variabilität, der angestrebten Power und dem Signifikanzniveau kann ausgerechnet werden, wie viele Patienten in die Studie eingeschlossen werden müssen. Häufig ist es vor Beginn einer Studie schwierig, diese Grössen sinnvoll festzulegen, jedoch finden sich in der Fachliteratur meistens hilfreiche Anhaltspunkte. Sowohl aus wissenschaftlichen wie auch aus ethischen Gesichtspunkten ist eine Fallzahlplanung notwendig, damit die Studienfrage überhaupt beantwortet werden kann.
Spiel zur Beobachtung von Kooperation, Analytik und Strategie im Assessment Center (SPIKAS-AC)
Authors: Kanning Uwe Peter
Published: October 2014

Das Spiel zur Beobachtung von Kooperation, Analytik und Strategie im Assessment Center (SPIKAS-AC, Warneke, 2013 ) ist eine Interaktionsübung, die im Rahmen von Assessment Centern zum Einsatz kommen soll. Sie dient der Erfassung von zwei Kompetenzdimensionen: „Analytisches und strategisches Denken” sowie „Kooperation im Team”. Das Verfahren liegt in der ersten Auflage vor. Sämtliche teststatistischen Angaben beziehen sich auf eine einzige Stichprobe. Die Retest-Reliabilität wurde nicht überprüft. Die äußerst geringfügigen Angaben zur Validität sprechen nicht für das Instrument. Aus diesen und weiteren Gründen muss von einer Anwendung des Verfahrens in der Personalauswahl leider abgeraten werden.
Arbeitsbezogene Ängste in Forschung und Praxis
Authors: Muschalla Beate
Published: October 2014

Arbeitsplätze besitzen ihrer Natur nach zahlreiche potentiell angstauslösende oder angstverstärkende Charakteristika. Manifestieren sich arbeitsbezogene Ängste, können Absentismus und Langzeitarbeitsunfähigkeit bis hin zur Erwerbsunfähigkeit die Folgen sein. Bei Rehabilitanden findet man in 30 – 60 % der Fälle arbeitsbezogene Ängste, die die berufliche Wiedereingliederung erschweren. Aber auch bei psychisch gesunden Erwerbstätigen wurde bei 5 % der Beschäftigten eine arbeitsangstbedingte Neigung zur Krankschreibung gefunden. In der zukünftigen Forschung sollte arbeitsbezogenen Ängsten nicht erst in der Rehabilitation, sondern bereits präventiv am Arbeitsplatz selbst Aufmerksamkeit geschenkt werden. Das Konzept bietet Ansatzpunkte für psychische Gefährdungsanalysen, sowie Arbeitsplatzgestaltung und -passung.
The Time Course of the Aversive Conflict Signal
Authors: Fritz Julia , Dreisbach Gesine
Published: October 2014

The idea that conflicts are aversive signals recently has gained strong support by both physiological as well as psychological evidence. However, the time course of the aversive signal has not been subject to direct investigation. In the present study, participants had to judge the valence of neutral German words after being primed with conflict or non-conflict Stroop stimuli in three experiments with varying SOA (200 ms, 400 ms, 800 ms) and varying prime presentation time. Conflict priming effects (i.e., increased frequencies of negative judgments after conflict as compared to non-conflict primes) were found for SOAs of 200 ms and 400 ms, but absent (or even reversed) with a SOA of 800 ms. These results imply that the aversiveness of conflicts is evaluated automatically with short SOAs, but is actively counteracted with prolonged prime presentation.
Acute Exercise Stress Reveals Cerebrovascular Benefits Associated with Moderate Gains in Cardiorespiratory Fitness
Authors: Brugniaux Julien V , Marley Christopher J , Hodson Danielle A , New Karl J , Bailey Damian M
Published: October 2014

Elevated cardiorespiratory fitness improves resting cerebral perfusion, although to what extent this is further amplified during acute exposure to exercise stress and the corresponding implications for cerebral oxygenation remain unknown. To examine this, we recruited 12 moderately active and 12 sedentary healthy males. Middle cerebral artery blood velocity (MCAv) and prefrontal cortical oxyhemoglobin (cO2Hb) concentration were monitored continuously at rest and throughout an incremental cycling test to exhaustion. Despite a subtle elevation in the maximal oxygen uptake (active: 52 ± 9 ml/kg per minute versus sedentary: 33 ± 5 ml/kg per minute, P < 0.05), resting MCAv was not different between groups. However, more marked increases in both MCAv (+28 ± 13% versus +18 ± 6%, P < 0.05) and cO2Hb (+5 ±4% versus −2 ± 3%, P < 0.05) were observed in the active group during the transition from low- to moderate-intensity exercise. Collectively, these findings indicate that the long-term benefits associated with moderate increase in physical activity are not observed in the resting state and only become apparent when the cerebrovasculature is challenged by acute exertional stress. This has important clinical implications when assessing the true extent of cerebrovascular adaptation.
Ubiquitin-proteasome system controls ciliogenesis at the initial step of axoneme extension
Authors: Kasahara Kousuke , Kawakami Yoshitaka , Kiyono Tohru , Yonemura Shigenobu , Kawamura Yoshifumi , Era Saho , Matsuzaki Fumio , Goshima Naoki , Inagaki Masaki
Published: October 2014

Primary cilia are microtubule-based sensory organelles that organize numerous key signals during developments and tissue homeostasis. Ciliary microtubule doublet, named axoneme, is grown directly from the distal end of mother centrioles through a multistep process upon cell cycle exit; however, the instructive signals that initiate these events are poorly understood. Here we show that ubiquitin-proteasome machinery removes trichoplein, a negative regulator of ciliogenesis, from mother centrioles and thereby causes Aurora-A inactivation, leading to ciliogenesis. Ciliogenesis is blocked if centriolar trichoplein is stabilized by treatment with proteasome inhibitors or by expression of non-ubiquitylatable trichoplein mutant (K50/57R). Started from two-stepped global E3 screening, we have identified KCTD17 as a substrate-adaptor for Cul3-RING E3 ligases (CRL3s) that polyubiquitylates trichoplein. Depletion of KCTD17 specifically arrests ciliogenesis at the initial step of axoneme extension through aberrant trichoplein-Aurora-A activity. Thus, CRL3-KCTD17 targets trichoplein to proteolysis to initiate the axoneme extension during ciliogenesis.
Mechanical properties of carbon nanotube/polymer composites
Authors: Arash B. , Wang Q. , Varadan V. K.
Published: October 2014

The remarkable mechanical properties of carbon nanotubes, such as high elastic modulus and tensile strength, make them the most ideal and promising reinforcements in substantially enhancing the mechanical properties of resulting polymer/carbon nanotube composites. It is acknowledged that the mechanical properties of the composites are significantly influenced by interfacial interactions between nanotubes and polymer matrices. The current challenge of the application of nanotubes in the composites is hence to determine the mechanical properties of the interfacial region, which is critical for improving and manufacturing the nanocomposites. In this work, a new method for evaluating the elastic properties of the interfacial region is developed by examining the fracture behavior of carbon nanotube reinforced poly (methyl methacrylate) (PMMA) matrix composites under tension using molecular dynamics simulations. The effects of the aspect ratio of carbon nanotube reinforcements on the elastic properties, i.e. Young's modulus and yield strength, of the interfacial region and the nanotube/polymer composites are investigated. The feasibility of a three-phase micromechanical model in predicting the elastic properties of the nanocomposites is also developed based on the understanding of the interfacial region.
Electrospun hollow cage-like α-Fe2O3 microspheres: synthesis, formation mechanism, and morphology-preserved conversion to Fe nanostructures
Authors: Wang Liqun , Lu Xuegang , Han Chang , Lu Ruie , Yang Sen , Song Xiaoping
Published: October 2014

Novel 3D hollow cage-like α-Fe2O3 and Fe microspheres were fabricated by electrospinning followed by an annealing process for the first time.
Ruthenium(ii)-catalyzed switchable C3-alkylation versus alkenylation with acrylates of 2-pyridylbenzofurans via C–H bond activation
Authors: Kommagalla Yadagiri , Mullapudi Venkanna Babu , Francis Fredi , Ramana Chepuri V.
Published: October 2014

We documented an interesting observation of ruthenium(ii)-catalyzed benzofuran C–H activation and subsequent functionalization with acrylates that reveals that a simple base can switch the process from alkylation to alkenylation.
Novel uranyl(vi) complexes incorporating propylene-bridged salen-type N2O2-ligands: a structural and computational approach
Authors: Azam Mohammad , Al-Resayes Saud I. , Velmurugan Gunasekaran , Venuvanalingam Ponnambalam , Wagler Jörg , Kroke Edwin
Published: October 2014

Synthesis of uranyl complex, [UO2L(CH3OH)] showing distorted pentagonal bipyramidal geometry and derived from a tetradentate dianionic ligand is reported. The computational study of the reported complex shows that its LUMO is featured with uranium f orbital character.
Tri- and tetra-nuclear polypyridyl ruthenium(ii) complexes as antimicrobial agents
Authors: Gorle Anil K. , Feterl Marshall , Warner Jeffrey M. , Wallace Lynne , Keene F. Richard , Collins J. Grant
Published: October 2014

Tri- and tetra-nuclear polypyridylruthenium(ii) complexes have been synthesised which exhibit high levels of antimicrobial activity.
Geometric and electronic structure of a peroxomanganese(iii) complex supported by a scorpionate ligand
Authors: Colmer Hannah E. , Geiger Robert A. , Leto Domenick F. , Wijeratne Gayan B. , Day Victor W. , Jackson Timothy A.
Published: October 2014

A peroxomanganese(iii) species with a scorpionate (Tp) ligand is characterized by X-ray crystallography, electron paramagnetic resonance, and magnetic circular dichroism spectroscopy, revealing a distinct electronic structure.
Encapsulation of large dye molecules in hierarchically superstructured metal–organic frameworks
Authors: Yue Yanfeng , Binder Andrew J. , Song Ruijing , Cui Yuanjing , Chen Jihua , Hensley Dale K. , Dai Sheng
Published: October 2014

A perturbation assisted nanofusion technique to construct hierarchically superstructured MOFs was reported. In particular, the mesopores in the MOF structure enabled the confinement of large dye species, resulting in fluorescent dye@MOF composite materials.
Curcumin improves high glucose-induced INS-1 cell insulin resistance via activation of insulin signaling
Authors: Song Zhenfeng , Wang Huan , Zhu Lin , Han Mingbao , Gao Yuan , Du Yu , Wen Ying
Published: October 2014

INS-1 cells were induced by high glucose into insulin resistance. Curcumin effectively increased glucose stimulated insulin secretion.
Strong fluorescence emission localized at a tapered silver-plated sub-wavelength pore
Authors: Yang Jin-Lei , Cao Shuo-Hui , Liu Qian , Zhao Shuang , Zheng Yu-Bin , Li Yao-Qun
Published: October 2014

Up to 200 times fluorescence enhancement was observed inside a tapered silver-plated sub-wavelength pore.
A review of methods to synthesise 4′-substituted nucleosides
Authors: Betson Mark , Allanson Nigel , Wainwright Philip
Published: October 2014

Modified nucleosides have received a great deal of attention from the scientific community, either for use as therapeutic agents, diagnostic tools, or as molecular probes.
Copper catalyzed oxidative ortho-C–H benzoxylation of 2-phenylpyridines with benzyl alcohols and benzyl amines as benzoxylation sources
Authors: Khemnar Ashok B. , Bhanage Bhalchandra M.
Published: October 2014

An efficient methodology for the ortho benzoxylation of 2-phenylpyridine via C–H bond activation using benzyl alcohols and benzyl amines as arylcarboxy sources has been developed.
A hydrazone crosslinked zwitterionic polypeptide nanogel as a platform for controlled drug delivery
Authors: Lu Caicai , Li Bingqiang , Liu Na , Wu Guolin , Gao Hui , Ma Jianbiao
Published: October 2014

A pH-responsive polypeptide nanogel was prepared via hydrazone self-crosslinking under mild conditions.
Catalytic inactivation of alkaline phosphatase by cantharidin, an inhibitor of protein phosphatase
Authors: Khan Rashid Ahmed , Liu Jiyuan , Zhang Yalin
Published: October 2014

Previous investigations have shown high toxicity of cantharidin to many insects especially lepidopteran.
High-yield synthesis of graphene quantum dots with strong green photoluminescence
Authors: Gu J. , Hu M. J. , Guo Q. Q. , Ding Z. F. , Sun X. L. , Yang J.
Published: October 2014

The obtained GQDs have high fluorescent quantum yield (FL QY = 44.3%) and excitation-independent photoluminescence emission performance.
Diazo compounds for the bioreversible esterification of proteins
Authors: McGrath Nicholas A. , Andersen Kristen A. , Davis Amy K. F. , Lomax Jo E. , Raines Ronald T.
Published: October 2014

A diazo compound is shown to convert carboxylic acids to esters efficiently in an aqueous environment.
Motility versus fluctuations in mixtures of self-motile and passive agents
Authors: Hinz Denis F. , Panchenko Alexander , Kim Tae-Yeon , Fried Eliot
Published: October 2014

We model mixtures of self-motile and passive agents and study dynamical phases and diffusion properties.
Structure characterisation method for ideal and non-ideal twisted plywoods
Authors: Aguilar Gutierrez Oscar F. , Rey Alejandro D.
Published: October 2014

We provide a proposed methodology for characterizing and reconstructing the 3D structure of biological plywoods from 2D experimental observations by considering the periodicity of the observed arcs and its intrinsic curvature, allowing the determination ofp0andh.
Interaction of tannic acid with carbon nanotubes: enhancement of dispersibility and biocompatibility
Authors: Zhang Xiaoyong , Liu Meiying , Zhang Xiqi , Deng Fengjie , Zhou Cuiying , Hui Junfeng , Liu Wanyun , Wei Yen
Published: October 2014

The interaction between carbon nanotubes (CNTs) and tannic acid (TA) as well as the effects of TA adsorption on the dispersibility and biocompatibility of CNTs were evaluated.
Maximizing Outcomes in Group Treatment of Aphasia: Lessons Learned From a Community-Based Center
Authors: Williamson Darlene
Published: October 2014

Given the potential of long term intervention to positively influence speech/language and psychosocial domains, a treatment protocol was developed at the Stroke Comeback Center which addresses communication impairments arising from chronic aphasia. This article presents the details of this program including the group purposes and principles, the use of technology in groups, and the applicability of a group program across multiple treatment settings.
Tutorial for Verb Network Strengthening Treatment (VNeST): Detailed Description of the Treatment Protocol with Corresponding Theoretical Rationale
Authors: Edmonds Lisa A.
Published: October 2014

Verb Network Strengthening Treatment (VNeST) is a theoretically motivated aphasia treatment that has resulted in promising generalization to untrained sentences and discourse in persons with aphasia. As with all speech and language therapies, it is critical that clinicians understand the theoretical motivation behind VNeST's protocol in order to make informed decisions during provision of the treatment. This article provides a detailed VNeST tutorial, including characteristics of participants who might be suitable, dosage information, and detailed instructions for each treatment step, including rationale, cueing guidelines, and frequently asked questions. Further guidance is provided regarding verb selection, and a score sheet is included for easy recording of responses and cueing levels.
Facilitating Life Participation in Severe Aphasia with Limited Treatment Time
Authors: Hinckley Jacqueline
Published: October 2014

Although the recovery course of severe aphasia is typically much lengthier and more protracted than other forms of aphasia, availability of treatment time is often quite limited. Focusing on one or more specific language domains, such as auditory comprehension, may be indicated. When treatment time is limited, however, progress in an impairment-focused approach may be insufficient to affect the individual's daily life. This paper provides a process for selecting a daily activity, targeting that activity in a participation-focused intervention, and measuring progress when treatment time is limited. Case examples illustrate the process. A focus on even one activity that occurs daily can provide ongoing opportunities for practice and interaction in spite of ongoing treatment.
Performance of oil palm frond gasification using medium‐scale downdraft gasification for electricity generation
Authors: Ariffin Muhammad Afif , Wan Mahmood Wan Mohd Faizal , Mohamed Ramizi , Mohd Nor Mohd Tusirin
Published: October 2014

This paper focuses on the performance of Oil Palm Frond (OPF) gasification, using a medium‐scale downdraft gasification system with a reactor capacity of 500 kg of feedstock. The gasification process was carried out at standard operating conditions, with a feed rate of 158 kg/h and a reactor temperature range of 700–800°C. The performance of OPF gasification was evaluated by monitoring the composition of syngas components, the calorific value of the syngas, the syngas flow rate, and the gasification cold gas efficiency. The results show that the OPF gasification performance improves when the reactor temperature is increased. The syngas calorific value, syngas flow rate and gasification cold gas efficiency are in the range of 4.49–5.15 MJ/Nm3, 207–311 m3/hour, and 37–65% respectively. In terms of the syngas composition, CO, H2, CH4, and CO2, are in the ranges 16.29–17.62%, 10.56–10.83%, 5.96–7.40%, and 17.96–18.35% respectively. The best syngas characteristics were obtained at the highest temperature of 770°C. At this temperature and feed rate, and using typical gas engine with 30% efficiency, the electricity that can be generated is calculated to be 136 kWe. Due to its favourable performance, OPF gasification with this scale is a promising process for renewable power generation.
Ubiquitin chain specific auto‐ubiquitination triggers sustained oscillation, bistable switches and excitable firing
Authors: Nguyen Lan K. , Zhao Qi , Varusai Thawfeek M. , Kholodenko Boris N.
Published: October 2014

Ubiquitin modification of cellular proteins commonly targets them for proteosomal degradation, but can also convey non‐proteolytic functions. Over the past years, advances in experimental approaches have helped uncover the extensive involvement of ubiquitination in protein regulation. However, our understanding of the dynamics of the ubiquitination‐related networks have lagged behind. A common regulatory theme for many E3 ligases is the ability to self‐catalyse their own ubiquitination without involving external E3 ligating enzymes. Here, the authors have explored computational models of both proteolytic and non‐proteolytic auto‐ubiquitination of E3 ligases and characterised the dynamic properties of these regulatory motifs. Remarkably, in both cases auto‐ubiquitination coupled with multi‐step de‐ubiquitination process can bring about sustained oscillatory behaviour. In addition, the same basic wiring structures can trigger bistable switches of activity and excitable firing of the dynamic responses of the ubiquitinated E3 ligase. Bifurcation analysis allows one to derive parametric conditions that govern these dynamics. They also show that these complex non‐linear behaviours persist for a more detailed mechanistic description that involves the E1 and E2 enzymes. Their work therefore provides new insights into the dynamic features of auto‐ubiquitination in different cellular contexts.
Intelligente Lösungen im klinischen Alltag, die den Informationsfluss verbessern: Checkpad MED auf dem iPad
Authors: Lohmann Rüdiger , Tempka Almut , Südkamp Norbert
Published: October 2014

Der Austausch und eine hohe Verfügbarkeit wichtiger Informationen und Daten innerhalb klinischer Prozesse sind entscheidend für komplikationsfreie Abläufe im Krankenhausmanagement und insbesondere bei der Entscheidungssicherheit in der Behandlung von Patienten. Trotz hochentwickelter papierloser Informations- und Kommunikationstechnologien, die den Klinikalltag erleichtern können, werden Informationen oder Aufgaben von Ärzten und Pflegekräften überwiegend noch handschriftlich dokumentiert. Diagnostische Informationen sind in unterschiedlichen Softwaresystemen und meistens nur an stationären Arbeitsplätzen abzurufen. Dies führt häufig zu Informationsverlusten und einer erhöhten Fehleranfälligkeit der Prozessschritte im medizinischen Behandlungsablauf. Im schlimmsten Fall kann das den Patienten gefährden, aber auch Krankenhauskosten in die Höhe treiben. Eine Möglichkeit, den Informationsfluss zwischen den Aktionären im Krankenhaus zu verbessern, bildet die Software
Checkpad MED auf dem iPad, die als eine digitale Patientenakte fungiert und in der Lage ist, Workflows, Aufgaben und Kommunikation der Nutzer zu managen. Wie der Informationsfluss im Großteil der deutschen Kliniken heute erfolgt und wie dieser zukünftig durch Mobile Devices, wie Checkpad MED auf dem iPad, digital unterstützt und verbessert werden könnte, soll im folgenden Artikel beispielhaft dargestellt werden.
MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces
Authors: Homayoon Zahra
Published: October 2014

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing.
Crystal nucleation mechanism in melts of short polymer chains under quiescent conditions and under shear flow
Authors: Anwar Muhammad , Berryman Joshua T. , Schilling Tanja
Published: October 2014

We present a molecular dynamics simulation study of crystal nucleation from undercooled melts of n-alkanes, and we identify the molecular mechanism of homogeneous crystal nucleation under quiescent conditions and under shear flow. We compare results for n-eicosane (C20) and n-pentacontahectane (C150), i.e., one system below the entanglement length and one above, at 20%–30% undercooling. Under quiescent conditions, we observe that entanglement does not have an effect on the nucleation mechanism. For both chain lengths, the chains first align and then straighten locally, then the local density increases and finally positional ordering sets in. At low shear rates the nucleation mechanism is the same as under quiescent conditions, while at high shear rates the chains align and straighten at the same time. We report on the effects of shear rate and temperature on the nucleation rates and estimate the critical shear rates, beyond which the nucleation rates increase with the shear rate. In agreement with previous experimental observation and theoretical work, we find that the critical shear rate corresponds to a Weissenberg number of order 1. Finally, we show that the viscosity of the system is not affected by the crystalline nuclei.
Communication: Two-step explosion processes of highly charged fullerene cations C60q+ (q = 20–60)
Authors: Yamazaki Kaoru , Nakamura Takashi , Niitsu Naoyuki , Kanno Manabu , Ueda Kiyoshi , Kono Hirohiko
Published: October 2014

To establish the fundamental understanding of the fragmentation dynamics of highly positive charged nano- and bio-materials, we carried out on-the-fly classical trajectory calculations on the fragmentation dynamics of C60q+ (q = 20–60). We used the UB3LYP/3-21G level of density functional theory and the self-consistent charge density-functional based tight-binding theory. For q ≥ 20, we found that a two-step explosion mechanism governs the fragmentation dynamics: C60q+ first ejects singly and multiply charged fast atomic cations Cz+ (z ≥ 1) via Coulomb explosions on a timescale of 10 fs to stabilize the remaining core cluster. Thermal evaporations of slow atomic and molecular fragments from the core cluster subsequently occur on a timescale of 100 fs to 1 ps. Increasing the charge q makes the fragments smaller. This two-step mechanism governs the fragmentation dynamics in the most likely case that the initial kinetic energy accumulated upon ionization to C60q+ by ion impact or X-ray free electron laser is larger than 100 eV.
Sub-critical field domain reversal in epitaxial ferroelectric films
Authors: Chen Jason , Gruverman Alexei , Morozovska Anna N. , Valanoor Nagarajan
Published: October 2014

Domain nucleation in epitaxial (001)-oriented Pb(Zr0.2TiO0.8)O3 ultrathin ferroelectric films under a sub-critical field regime is investigated by means of piezoresponse force microscopy (PFM). Analytical fits to the domain radius and velocity as a function of time indicate that 180° domain nucleation and growth under a biased PFM tip exhibit a thermally activated, creep behavior. It is also found that an electric field of less than half of the local coercive (or critical) field Ecloc detected by PFM can create stable domains under prolonged bias application. Under these sub-critical bias conditions, it is the temporal evolution of the local electric-field profile due to the slow drift of screening charges or defects (e.g., ionic vacancies) that dictates domain nucleation and growth.
Cu−In−Ga−S quantum dot composition-dependent device performance of electrically driven light-emitting diodes
Authors: Kim Jong-Hoon , Lee Ki-Heon , Jo Dae-Yeon , Lee Yangjin , Hwang Jun Yeon , Yang Heesun
Published: October 2014

Colloidal synthesis of ternary and quaternary quantum dots (QDs) of In/Ga ratio-varied Cu−In1−x−Gax−S (CIGS) with nominal x = 0, 0.5, 0.7, and 1 and their application for the fabrication of quantum dot-light-emitting diodes (QLEDs) are reported. Four QLEDs having CIGS QDs with different compositions are all solution-processed in the framework of multilayered structure, where QD emitting layer is sandwiched by hybrid charge transport layers of poly(9-vinlycarbazole) and ZnO nanoparticles. The device performance such as luminance and efficiency is found to be strongly dependent on the composition of CIGS QDs, and well interpreted by the device energy level diagram proposed through the determination of QD valence band minima by photoelectron emission spectroscopic measurement.