bluuebunny/crossref_metadata_2025 huggingface dataset:
Reactivity of Single‐Walled Carbon Nanotubes in the Diels–Alder Cycloaddition Reaction: Distortion–Interaction Analysis along the Reaction Pathway
Authors: Li Yingzi , Osuna Sílvia , Garcia‐Borràs Marc , Qi Xiaotian , Liu Song , Houk Kendall N. , Lan Yu
Published: July 2016

Diels–Alder cycloaddition is one of the most powerful tools for the functionalization of single‐walled carbon nanotubes (SWCNTs). Density functional theory at the B3‐LYP level of theory has been used to investigate the reactivity of different‐diameter SWCNTs (4–9,5) in Diels–Alder reactions with 1,3‐butadiene; the reactivity was found to decrease with increasing SWCNT diameter. Distortion/interaction analysis along the whole reaction pathway was found to be a better way to explore the reactivity of this type of reaction. The difference in interaction energy along the reaction pathway is larger than that of the corresponding distortion energy. However, the distortion energy plots for these reactions show the same trend. Therefore, the formation of the transition state can be determined from the interaction energy. A lower interaction energy leads to an earlier transition state, which indicates a lower activation energy. The computational results also indicate that the original distortion of the SWCNTs leads to an increase in the reactivity of the SWCNTs.
Methane Activation by 5 d Transition Metals: Energetics, Mechanisms, and Periodic Trends
Authors: Armentrout Peter B.
Published: July 2016

Although it has been known for almost three decades that several 5d transition‐metal cations will activate methane at room temperature, a more detailed examination of these reactions across the periodic table has only recently been completed. In this Minireview, we compare and contrast studies of the kinetic energy dependence of these reactions as studied using guided‐ion‐beam tandem mass spectrometry. Thermochemistry for the various products observed (MH+, MH2+, MC+, MCH+, MCH2+, and MCH3+) are collected and periodic trends evaluated and discussed. The mechanisms for the reactions as elucidated by synergistic quantum chemical calculations are also reviewed. Recent spectroscopic evidence for the structures of the MCH2+ dehydrogenation products are discussed as well.
Direct Measurement of Electron Transfer in Nanoscale Host–Guest Systems: Metallocenes in Carbon Nanotubes
Authors: McSweeney Robert L. , Chamberlain Thomas W. , Baldoni Matteo , Lebedeva Maria A. , Davies E. Stephen , Besley Elena , Khlobystov Andrei N.
Published: July 2016

Electron‐transfer processes play a significant role in host–guest interactions and determine physicochemical phenomena emerging at the nanoscale that can be harnessed in electronic or optical devices, as well as biochemical and catalytic systems. A novel method for qualifying and quantifying the electronic doping of single walled carbon nanotubes (SWNTs) using electrochemistry has been developed that establishes a direct link between these experimental measurements and ab initio DFT calculations. Metallocenes such as cobaltocene and methylated ferrocene derivatives were encapsulated inside SWNTs (1.4 nm diameter) and cyclic voltammetry (CV) was performed on the resultant host–guest systems. The electron transfer between the guest molecules and the host SWNTs is measured as a function of shift in the redox potential (E1/2) of CoII/CoI, CoIII/CoII and FeIII/FeII. Furthermore, the shift in E1/2 is inversely proportional to the nanotube diameter. To quantify the amount of electron transfer from the guest molecules to the SWNTs, a novel method using coulometry was developed, allowing the mapping of the density of states and the Fermi level of the SWNTs. Correlated with theoretical calculations, coulometry provides an accurate indication of n/p‐doping of the SWNTs.
Samarium and Nitrogen Co‐Doped Bi2WO6 Photocatalysts: Synergistic Effect of Sm3+/Sm2+ Redox Centers and N‐Doped Level for Enhancing Visible‐Light Photocatalytic Activity
Authors: Wang Fangzhi , Li Wenjun , Gu Shaonan , Li Hongda , Wu Xue , Liu Xintong
Published: July 2016

Samarium and nitrogen co‐doped Bi2WO6 nanosheets were successfully synthesized by using a hydrothermal method. The crystal structures, morphology, elemental compositions, and optical properties of the prepared samples were investigated. The incorporation of samarium and nitrogen ions into Bi2WO6 was proved by X‐ray diffraction, energy dispersive X‐ray spectroscopy, and X‐ray photoelectron spectroscopy. UV/Vis diffuse reflectance spectroscopy indicated that the samarium and nitrogen co‐doped Bi2WO6 possessed strong visible‐light absorption. Remarkably, the samarium and nitrogen co‐doped Bi2WO6 exhibited higher photocatalytic activity than single‐doped and pure Bi2WO6 under visible‐light irradiation. Radical trapping experiments indicated that holes (h+) and superoxide radicals (.O2−) were the main active species. The results of photoluminescence spectroscopy and photocurrent measurements demonstrated that the recombination rate of the photogenerated electrons and holes pairs was greatly depressed. The enhanced activity was attributed to the synergistic effect of the in‐built Sm3+/Sm2+ redox pair centers and the N‐doped level. The mechanism of the excellent photocatalytic activity of Sm‐N‐Bi2WO6 is also discussed.
The Role of Aqueous Aerosols in the “Glyoxylate Scenario”: An Experimental Approach
Authors: Marín‐Yaseli Margarita R. , González‐Toril Elena , Mompeán Cristina , Ruiz‐Bermejo Marta
Published: July 2016

The origin of life is one of the fundamental questions in science. Eschenmoser proposed the “glyoxylate scenario”, in which plausible abiotic synthesis pathways were suggested to be compatible with the constraints of prebiotic chemistry. In this proposal, the stem compound is HCN. In this work, we explore the “glyoxylate scenario” through several syntheses of HCN polymers, paying particular attention to the role of the aqueous aerosols, together with statistical methods, as a step to elucidate the synthetic problem of the origin of life. The soluble and insoluble HCN polymers synthetized were analyzed by GC‐MS. We identified, for the first time, glyoxylic acid in these polymers, together with some constituents of the reductive tricarboxylic acid cycle, amino acids and several N‐heterocycles. The findings presented herein, as the first global approach to the “glyoxylate scenario”, give full effect to this hypothesis and prove that aqueous aerosols could play an important role in this plausible scene of the origin of life.
Investigation of the Effect of Thermal Annealing on Poly(3‐hexylthiophene) Nanofibers by Scanning Probe Microscopy: From Single‐Chain Conformation and Assembly Behavior to the Interfacial Interactions with Graphene Oxide
Authors: Liu Sanrong , Ma Xiaojing , Wang Bo , Shang Xudong , Wang Wenliang , Yu Xifei
Published: July 2016

Poly(3‐hexylthiophene) (P3HT) has been widely used in devices owing to its excellent properties and structural features. However, devices based on pure P3HT have not exhibited high performance. Strategies, such as thermal annealing and surface doping, have been used to improve the electrical properties of P3HT. In this work, different from previous studies, the effect of thermal annealing on P3HT nanofibers are examined, ranging from the single polymer chain conformation to chain packing, and the interfacial interactions with graphene oxide (GO) at nanoscale dimensions, by using scanning tunneling microscopy (STM), atomic force microscopy (AFM) and Kelvin probe force microscopy (KPFM). High‐resolution STM images directly show the conformational changes of single polymer chains after thermal annealing. The morphology of P3HT nanofibers and the surface potential changes of the P3HT nanofibers and GO is further investigated by AFM and KPFM at the nanoscale, which demonstrate that the surface potentials of P3HT decrease, whereas that of GO increases after thermal annealing. All of the results demonstrate the stronger interfacial interactions between P3HT and GO occur after thermal treatments due to the changes in P3HT chain conformation and packing order.
Why Are Reading Difficulties Associated with Mental Health Problems?
Authors: Boyes Mark E. , Leitao Suze , Claessen Mary , Badcock Nicholas A. , Nayton Mandy
Published: July 2016

A growing literature indicates that children with reading difficulties are at elevated risk for mental health problems; however, little attention has been given towhythis might be the case. Associations between reading difficulties and mental health differ substantially across studies, raising the possibility that these relationships may be ameliorated or exacerbated by risk or resilience‐promoting factors. Using socio‐ecological theory as a conceptual framework, we outline four potential lines of research that could shed light on why children with reading difficulties are at risk of mental health problems and identify potential targets for intervention. Copyright © 2016 John Wiley & Sons, Ltd.
Calibration of Self‐Reports of Anxiety and Physiological Measures of Anxiety While Reading in Adults With and Without Reading Disability
Authors: Meer Yael , Breznitz Zvia , Katzir Tami
Published: July 2016

Reading difficulty has been linked to anxiety in adults yet and has not been systematically studied especially in compensated adults with dyslexia. This study examined the relationships between anxiety ratings and physiological arousal while reading among adults with reading disability (RD) compared to skilled readers (SR). Nineteen compensated adults with RD and 20 SR adults were administered a battery of reading tasks and anxiety self‐report questionnaires. Physiological measures of arousal were recorded during text reading task. Adults with RD scored significantly lower than SR on all cognitive and reading related measures. They showed no differences on any of the self‐report anxiety measures. Interestingly, in the skilled readers' sample, physiological arousal while reading correlated with trait anxiety. No correlations between physiological and self‐reported data were found in the RD sample. These findings suggest a model of resiliency in compensated adults with reading disabilities that includes lower anxiety levels and a discord between anxiety reports and actual arousal rates. Copyright © 2016 John Wiley & Sons, Ltd.
Difluoroborenium Cation Stabilized by Hexaphenyl‐Carbodiphosphorane: A Concise Study on the Molecular and Electronic Structure of [(Ph3P)2C⇉BF2][BF4]
Authors: Münzer Jörn E. , Oña‐Burgos Pascual , Arrabal‐Campos Francisco M. , Neumüller Bernhard , Tonner Ralf , Fernández Ignacio , Kuzu Istemi
Published: July 2016

The reaction of hexaphenyl‐carbodiphosphorane C(PPh3)2 (CDP, 1) with BF3·OEt2 provides the corresponding difluoroborenium cation [CDP–BF2]+ (2+) through fluoride abstraction. Advanced NMR spectroscopy methods, including 19F,31P HMQC; 31P,13C HMQC; 19F,1H HOESY; 19F NOESY; 31P,13C INEPT; and 1H, 31P, 19F, and 11B diffusion NMR measurements, were performed, and they revealed strong ion pairing of 2+ with the [BF4]– counterion in chloroform solution. Structural and computational studies showed strong donor–acceptor interactions, in which the σ and π lone pairs of electrons of C(PPh3)2 donate into the vacant orbitals of the [BF2]+ fragment. The C–B bond shows the highest interaction energy of 242.9 kcal mol–1 found for the corresponding carbodiphosphorane adducts.
Impacts of river bank stabilization using riprap on fish habitat in two contrasting environments
Authors: Massey William , Biron Pascale M. , Choné Guénolé
Published: July 2016

Riverbank stabilization using rock riprap is commonly used for protecting road and bridge structures from fluvial erosion. However, little is known about how streams adjust to such perturbation or how this can affect fish habitat in different fluvial environments, particularly for non‐salmonid species in small streams. The objective of this study is to assess impacts of riprap on fish habitat quantity and quality through a pairwise comparison of 27 stabilized and non‐stabilized stream reaches in two physiographic regions, the Saint Lawrence Lowlands and the Appalachian highlands of Montérégie‐Est (Quebec, Canada). Both quantitative (Hydro‐morphological Index of Diversity, HMID) and qualitative (Qualitative Habitat Evaluation Index, QHEI) fish habitat assessment techniques are applied in order to compare results between methods. For each stream reach depth and velocity were measured to calculate HMID. In‐stream cover (woody debris, overhanging vegetation, undercut banks, aquatic macrophytes) and habitat units (pools, riffles, runs, glides) were also documented and used to determine QHEI. Results show that overall bank stabilization using riprap at bridge and stream crossings alters fish habitat characteristics. Loss of in‐stream covers and riparian vegetation lower QHEI scores at stabilized reaches, especially in more pristine Appalachian streams, but has less impact on already altered straightened Lowlands streams. In this latter context, some positive alterations of fish habitat were observed in riprapped reaches due to the coarsening of the substrate and an induced increase of slope. The two metrics (HMID and QHEI) revealed similar differences between stabilized and non‐stabilized sites for Lowlands sites, but their level of agreement was much less in the Appalachian streams, suggesting caution when interpreting habitat quality results based on a single metric. Copyright © 2016 John Wiley & Sons, Ltd.
Detecting clinical change with the CDR‐FTLD: differences between FTLD and AD dementia
Authors: Mioshi Eneida , Flanagan Emma , Knopman David
Published: July 2016

Objective

To investigate the psychometric properties of the Clinical Dementia Scale—frontotemporal lobar degeneration (CDR‐FTLD) psychometric properties using Rasch analysis and its sensitivity distinguishing disease progression between FTLD and Alzheimer's disease (AD).

Methods

Of 603 consecutive patients from the National Alzheimer Coordinating Center dataset (FTLD = 350; AD = 253), 120 FTLDs were included in a Rasch analysis to verify CDR‐FTLD psychometric properties; 483 (FTLD = 230; AD = 253) were included to analyse disease progression, with 195 (FTLD = 82; AD = 113) followed‐up (24 months).

Results

The CDR‐FTLD demonstrated good consistency, construct and concurrent validity and correlated well with mini‐mental state examination (MMSE) and disease duration (ps < 0.05). At baseline, FTLD showed greater dementia severity than AD after matched for MMSE and disease duration (p < 0.001). Independent Rasch analyses demonstrated different patterns of progression for FTLD and AD in terms of the domains initially and then subsequently affected with disease progression. At follow‐up, although MMSE showed significant changes (p < 0.05), these were greater on the CDR‐FTLD (p < 0.001).

Conclusion

The CDR‐FTLD satisfactorily measures dementia severity and change in FTLD, distinguishing disease progression between FTLD and AD, with clear implications for care, prognosis and future clinical trials. © 2016 The Authors. International Journal of Geriatric Psychiatry published by John Wiley & Sons, Ltd.
CCN1 Promotes VEGF Production in Osteoblasts and Induces Endothelial Progenitor Cell Angiogenesis by Inhibiting miR-126 Expression in Rheumatoid Arthritis
Authors: Chen Cheng-Yu , Su Chen-Ming , Hsu Chin-Jung , Huang Chien-Chung , Wang Shih-Wei , Liu Shih-Chia , Chen Wei-Cheng , Fuh Lih-Jyh , Tang Chih-Hsin
Published: July 2016

Angiogenesis is the formation of new capillaries from preexisting vasculature. The perpetuation of angiogenesis plays a critical role in the pathogenesis of various disease states including rheumatoid arthritis (RA). Cysteine-rich 61 (Cyr61 or CCN1) is an important proinflammatory cytokine in RA. Here, we investigated the role of CCN1 in angiogenesis associated with vascular endothelial growth factor (VEGF) production and osteoblasts. We found higher expression of CCN1 and VEGF in synovial fluid from RA patients compared with healthy controls. CCN1 induced VEGF expression in osteoblasts and increased endothelial progenitor cells (EPCs) angiogenesis by inhibiting miR-126 via the protein kinase C-alpha (PKC-α) signaling pathway. CCN1 knockdown inhibited angiogenesis in both in vitro and in vivo models. Inhibition of CCN1 expression with lentiviral vectors expressing short hairpin RNA (shRNA) ameliorated articular swelling, cartilage erosion, and angiogenesis in the ankle joint of mice with collagen-induced arthritis (CIA). Our study is the first to describe how CCN1 promotes VEGF expression in osteoblasts and increased EPCs angiogenesis in RA disease. CCN1 may serve as a potential target for RA treatment. © 2016 American Society for Bone and Mineral Research.
Atmospheric analogues for physically consistent scenarios of surface weather in Europe and Maghreb
Authors: Raynaud Damien , Hingray Benoit , Zin Isabella , Anquetin Sandrine , Debionne Samuel , Vautard Robert
Published: July 2016

ABSTRACT

This study compares the multivariate predictions of daily temperature, temperature range, precipitation, surface wind and solar radiation of a single‐model analogue approach with an original multi‐model analogy over 12 regions in Europe and Maghreb. Both approaches are based on two‐level analogue models where atmospheric predictors are either dynamic or thermodynamic. In the multi‐model approach, independent analogue models with predictand‐specific predictors are used. In the single‐model one, a unique analogue model and its associated set of predictors is applied to all predictands.

Testing numerous large‐scale predictors, we first identify the best predictor sets for each modelling strategy. Those obtained for the single‐model approach are significantly different from those of the predictand‐specific models. This is especially the case for local temperature and wind speed. Both methods perform similarly for precipitation, temperature range and radiation.

We next assess the ability of both approaches to simulate physically coherent multivariate weather scenarios. With the single‐model method, weather scenarios are obtained for each prediction day from observations sampled simultaneously on one analogue day. The physical consistency between variables is thus automatically fulfilled each day. This allows the single‐model method to reproduce well the observed inter‐predictand correlations, especially the significant correlations between radiation and precipitation and between radiation and temperature range. These results suggest a hybrid analogue model using a single‐model for radiation, temperature range and precipitation, combined with a univariate approach for wind. Two options are proposed for temperature for which either the predictand‐specific method or a single‐model approach with an additional correction are conceivable. This hybrid approach leads to a possible compromise between reasonable univariate prediction skills and realistic inter‐predictands correlations, both classically required for many impact studies.
Knowledge and attitudes of final year pharmacy students toward opioid substitution therapy
Authors: Snoswell Centaine L. , Hollingworth Samantha A.
Published: July 2016

Background

Opioid substitution therapy (OST) prevents opioid withdrawal and positively affects clients and the community. In 2013 there were 47 442 Australian OST clients, and 88% of these received their services in pharmacies. Provision of OST is currently offered in only two out of every five community pharmacies, and therefore it is crucial that competent registered Australian pharmacists be comfortable in its execution.

Aim

To examine the knowledge and attitudes of final year pharmacy students toward OST.

Method

A survey was developed and all final year pharmacy students from the University of Queensland (UQ) and the Queensland University of Technology (QUT) were given the opportunity to participate (n = 251 and 79 respectively). Respondents were divided into three cohorts; inexperienced, indirectly experienced, and directly experienced with OST provision.

Results

Sixty‐four students completed all of the survey questions (51 from UQ and 13 from QUT). The average number of correct scores for the knowledge questions was 3.7, 4.2 and 4.2 out of eight for inexperienced, indirectly experienced and directly experienced students respectively. There was a large number of ‘I don't know’ responses for the knowledge questions. Overall, respondents indicated a positive association with the OST program, but only 33% of respondents said they would be comfortable providing OST as a new graduate.

Conclusion

Students would be more comfortable providing OST if greater education and training were available. OST provision is offered by 39% of pharmacies and it is important that graduate pharmacists be comfortable providing this service. Increased education within the current Bachelor program is recommended.
Poly(glycidyl methacrylate)‐grafted hydrophobic charge‐induction agarose resins with 5‐aminobenzimidazole as a functional ligand
Authors: Liu Tao , Lin Dong‐Qiang , Wang Cun‐Xiang , Yao Shan‐Jing
Published: July 2016

Hydrophobic charge‐induction chromatography is a new technology for antibody purification. To improve antibody adsorption capacity of hydrophobic charge‐induction resins, new poly(glycidyl methacrylate)‐grafted hydrophobic charge‐induction resins with 5‐aminobenzimidazole as a functional ligand were prepared. Adsorption isotherms, kinetics, and dynamic binding behaviors of the poly(glycidyl methacrylate)‐grafted resins prepared were investigated using human immunoglobulin G as a model protein, and the effects of ligand density were discussed. At the moderate ligand density of 330 μmol/g, the saturated adsorption capacity and equilibrium constant reached the maximum of 140 mg/g and 25 mL/mg, respectively, which were both much higher than that of non‐grafted resin with same ligand. In addition, effective pore diffusivity and dynamic binding capacity of human immunoglobulin G onto the poly(glycidyl methacrylate)‐grafted resins also reached the maximum at the moderate ligand density of 330 μmol/g. Dynamic binding capacity at 10% breakthrough was as high as 76.3 mg/g when the linear velocity was 300 cm/h. The results indicated that the suitable polymer grafting combined with the control of ligand density would be a powerful tool to improve protein adsorption of resins, and new poly(glycidyl methacrylate)‐grafted hydrophobic charge‐induction resins have a promising potential for antibody purification applications.
Perturbation of the CR fractional Yamabe problem
Authors: Chen Yan‐Hong , Wang Yafang
Published: July 2016

In this note, we first prove the non‐degeneracy property of extremals for the optimal Hardy–Littlewood–Sobolev inequality on the Heisenberg group, as an application, a perturbation result for the CR fractional Yamabe problem is obtained, this generalizes a classical result of Malchiodi and Uguzzoni .
Synthesis and Analysis of Electrospun SrTiO3 Nanofibers with NiO Nanoparticles Shells as Photocatalysts for Water Splitting
Authors: Alharbi Abdulaziz , Alarifi Ibrahim M. , Khan Waseem S. , Asmatulu Ramazan
Published: July 2016

The coaxial electrospinning process was used to produce core/shell strontium titanate/nickel oxide (SrTiO3‐NiO) nanofibers. First, poly (vinyl pyrrolidone) (PVP) was dissolved in deionized (DI) water, and then titanium (IV) isopropoxide [C12H28O4Ti] and strontium nitrate [Sr(NO3)2] were added into the solution to form the inner (core) layer. Polyacrylonitrile (PAN) polymer was dissolved in dimethylformamide (DMF) at a weight ratio of 10:90. Nickel oxide was mixed with the solution to form the outer (shell) layer. This coaxial electrospinning method generated uniform‐size, defect‐free fibers. The electrospun nanofiber samples were annealed at 600°C for two hours in air in order to remove the organic part and crystallize the amorphous SrTiO3‐NiO nanofibers. Water contact angles were determined to identify surface hydrophobicity of the nanofiber films. Ultraviolet (UV) spectrophotometry, Fourier transform infrared radiation (FTIR), and differential scanning calorimeter (DSC) techniques were used to characterize the structural properties of the SrTiO3‐NiO nanocomposite fibers. The morphology and dimensions of the nanofibers were observed by scanning electron microscopy (SEM). The images showed fluctuation in the fiber diameters because of the two different polymeric solutions electrospun at the same time. The structures of the calcined nanofibers were determined by Raman spectroscopy and X‐ray diffraction (XRD), which clearly indicated the formations of SrTiO3 and NiO nanofiber structures. The fabrication of such core/shell SrTiO3‐NiO nanofibers through coaxial electrospinning suggests the further enhancement and development of photocatalytic behaviors of the new nanomaterials. This study can provide useful information for scientists, engineers, and manufacturers working in renewable energy and related fields, such as water splitting, sensors, solar cells, and catalysts.
Dielectric Properties and Kinetic Study on the Degradation of Bismaleimide Resin
Authors: Daily Connor , Bowler Nicola
Published: July 2016

Bismaleimide, a thermosetting resin, is attracting interest in the aerospace industry due to its epoxy‐like processability, but better high‐temperature performance than epoxy. As this industry shifts towards using higher overall percentages of fiber‐reinforced polymer‐matrix composites, understanding how these systems degrade, in particular the polymer matrix component, becomes increasingly important. Additionally, these materials are now being exposed to a wider variety of environmental and physical conditions, as new areas of usage, for both primary and secondary roles, are being explored. In this context, the thermo‐oxidative degradation kinetics of bismaleimide are explored. Two model‐free isoconversional methods, the Friedman and Ozawa‐Flynn‐Wall methods, are used to analyze results from thermogravimetric analysis at a variety of heating rates (5, 10, 20, and 50 °C/min) from room temperature to 800 °C. From these methods, the activation energies associated with particular degradation steps have been determined. Additionally, the dielectric properties of the bismaleimide resin were measured as a function of frequency (0.10 Hz to 1 MHz) and temperature (–140 °C to 160 °C) using spectroscopic techniques. One primary dielectric relaxation (gamma) was observed in the temperature and frequency ranges used and modeled using a Havriliak‐Negami model. The associated activation energy of the relaxation was calculated to be 41.31 kJ/mol.
Temperature Dependence of Morphology of Transcrystalline at the Interface of Carbon Fiber and Poly (L‐Lactic Acid) Composite Under a Temperature Gradient Stage
Authors: Zhang Shengnan , Xu Duigong , Yang Wenxiao , Tang Ping , Bin Yuezhen
Published: July 2016

Thin film of carbon fiber (CF) and poly (L‐lactic acid) (PLLA) composite was prepared by a solution casting technique. Influence of crystallization temperature (Tc) on morphology of transcrystalline (TC) on the interface between CF and PLLA was investigated under a temperature‐controlled gradient (T‐gradient) stage with temperature ranging from 90 °C to 140 °C. Morphology of TC was observed by polarized optical microscope (POM). Typical TC structure isothermally crystallized on the T‐gradient stage was obtained at the surface of CF when Tc = 111 ∼ 132 °C. As Tc decreased from 132 to 111 °C, nuclei density on the surface of single fiber increased while the thickness of TC layer decreased. Crystallization kinetics of TC was investigated through isothermal crystalization under POM equipped with a temperature‐controlled stage. As Tc decreased, the nucleation rate of TC increased and the growth rate of TC decreased. Furthermore, it revealed that the thickness of TC layer was conducted by the competition between heterogeneous nucleation on the surface of fiber and homogeneous nucleation in the bulk matrix around the fiber. The nucleation rate of TC structure was much higher than homogeneous nucleation rate of spherulites in the bulk matrix when Tc was above 118 °C. In this case, TC had enough space to develop perpendicular to fiber axis. Consequently, thickness of TC layer was larger at higher crystallization temperature. On the contrary, transcrystallization was suppressed by homogeneous crystallization when Tc was below 118 °C due to enhanced nucleation ability of spherulites.
Reconstruction of a postraumatic radial club hand with a free fibular osteoseptocutaneous flap and Sauve‐Kapandji procedure—A case report
Authors: Horta Ricardo , Nascimento Ricardo , Silva Alvaro , Pinto Rui , Negrão Pedro , São‐Simão Ricardo , Carvalho Jorge , Santos Silva Marta , Amarante Jose
Published: July 2016

Radial club hand may be congenital or acquired; radial deviation of the hand is usually found, associated with palmar flexion–pronation and treatment of severe forms of radial club hand is often difficult. Here we present a case of reconstruction of a severe postraumatic radial club hand with a free fibular osteoseptocutaneous flap and Sauve–Kapandji procedure in a 28‐year‐old man. The patient had a radial deviation of the wrist and right upper limb shortening as a result of an infected pseudarthrosis of the radius. This deformity was reconstructed with a free fibular osteoseptocutaneous flap associated to arthrodesis of the distal radioulnar joint and an ulnar resection osteotomy proximal to the arthrodesis in order to restore rotation of the forearm (Sauvé–Kapandji procedure). The flap fully survived and no complications were seen in the early postoperative period at both recipient and donor sites. Radius alignment was restored. At 5‐month follow‐up, the skeleton was healed. There was minimal osteopenia at the distal radial segment. Wrist extension was 48 degrees, flexion 24 degrees, and pronation–supination was 58–0–48 degrees, with full finger flexion. The patient could hold a 4 kg dumbbell with the elbow flexed without discomfort. His DASH score—Disabilities of the Arm, Shoulder, and Hand Questionnaire was 15.83. Combined free fibular osteoseptocutaneous flap and Sauve–Kapandji procedure may be considered in severe forms of postraumatic radial club hand, however, further data are necessary. © 2016 Wiley Periodicals, Inc. Microsurgery 36:593–597, 2016.
BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry
Authors: Tetko Igor V. , Engkvist Ola , Koch Uwe , Reymond Jean‐Louis , Chen Hongming
Published: July 2016

The increasing volume of biomedical data in chemistry and life sciences requires the development of new methods and approaches for their handling. Here, we briefly discuss some challenges and opportunities of this fast growing area of research with a focus on those to be addressed within the BIGCHEM project. The article starts with a brief description of some available resources for “Big Data” in chemistry and a discussion of the importance of data quality. We then discuss challenges with visualization of millions of compounds by combining chemical and biological data, the expectations from mining the “Big Data” using advanced machine‐learning methods, and their applications in polypharmacology prediction and target de‐convolution in phenotypic screening. We show that the efficient exploration of billions of molecules requires the development of smart strategies. We also address the issue of secure information sharing without disclosing chemical structures, which is critical to enable bi‐party or multi‐party data sharing. Data sharing is important in the context of the recent trend of “open innovation” in pharmaceutical industry, which has led to not only more information sharing among academics and pharma industries but also the so‐called “precompetitive” collaboration between pharma companies. At the end we highlight the importance of education in “Big Data” for further progress of this area.
Localized boundary‐domain singular integral equations of Dirichlet problem for self‐adjoint second‐order strongly elliptic PDE systems
Authors: Chkadua O. , Mikhailov S. E. , Natroshvili D.
Published: July 2016

The paper deals with the three‐dimensional Dirichlet boundary value problem (BVP) for a second‐order strongly elliptic self‐adjoint system of partial differential equations in the divergence form with variable coefficients and develops the integral potential method based on a localized parametrix. Using Green's representation formula and properties of the localized layer and volume potentials, we reduce the Dirichlet BVP to a system of localized boundary‐domain integral equations. The equivalence between the Dirichlet BVP and the corresponding localized boundary‐domain integral equation system is studied. We establish that the obtained localized boundary‐domain integral operator belongs to the Boutet de Monvel algebra. With the help of the Wiener–Hopf factorization method, we investigate corresponding Fredholm properties and prove invertibility of the localized operator in appropriate Sobolev (Bessel potential) spaces. Copyright © 2016 The Authors Mathematical Methods in the Applied Sciences Published by John Wiley & Sons, Ltd.
Global regularity of generalized magnetic Benard problem
Authors: Yamazaki Kazuo
Published: July 2016

We study the magnetic Bénard problem in two‐dimensional space with generalized dissipative and diffusive terms, namely, fractional Laplacians and logarithmic supercriticality. Firstly, we show that when the diffusive term for the magnetic field is a full Laplacian, the solution initiated from data sufficiently smooth preserves its regularity as long as the power of the fractional Laplacians for the dissipative term of the velocity field and the diffusive term of the temperature field adds up to 1. Secondly, we show that with zero dissipation for the velocity field and a full Laplacian for the diffusive term of the temperature field, the global regularity result also holds when the diffusive term for the magnetic field consists of the fractional Laplacian with its power strictly bigger than 1. Finally, we show that with no diffusion from the magnetic and the temperature fields, the global regularity result remains valid as long as the dissipation term for the velocity field has its strength at least at the logarithmically supercritical level. These results represent various extensions of previous work on both Boussinesq and magnetohydrodynamics systems. Copyright © 2016 John Wiley & Sons, Ltd.
Rigorous iterative full‐wave method for the analysis of multi‐band arbitrary U‐shaped antennas
Authors: Berhab Souad , Abri Mehadji , Gharbi Ramzi
Published: July 2016

In this letter, the performance of iterative method based on the concept of incident and reflected waves has been used for the scattering coefficients determination. For this purpose, different multiband microstrip patch antennas with U‐shaped slots, which exist in the literature; have been presented and simulated. The WCIP obtained results are successfully compared with analytical references, commercially available package CST software and the measurement result. Discussions are supported by the different results of the analyses cases. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2358–2364, 2016
Compact MIMO antenna for indoor UWB applications
Authors: Hakimi Shayan , Kamal Abdul Rahim Sharul , Idzam Sabran Mursyidul , Nyangwarimam Obadiah Ali , Mohamed Hafizal
Published: July 2016

A compact coplanar waveguide (CPW)‐fed multiple‐input‐multiple‐output (MIMO) antenna for indoor ultrawideband (UWB) applications is presented. The overall size of the antenna is 31 × 43 mm2. To increase the isolation factor, the common ground plane (CGP) is reinforced with a set of corrugations and frills and the outer ground plane of the first port is self‐coupled. The radiators are designed perpendicular to each other in order to improve the pattern diversity. The measured results show the antenna operates at frequency range 3.9–8.1 GHz. The mutual coupling of less than −15 dB in almost all over the bandwidth, achieving a −31 dB at 5.4 GHz, proposes it as a good candidate for UWB applications in indoor systems. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2387–2393, 2016
Evaluation of UWB antenna using chaotic colpitts oscillator
Authors: Kumari Bibha , Gupta Nisha
Published: July 2016

In this article the generation of high performance, low cost UWB signal is proposed using chaotic oscillator designed to operate in the desired band of interest. The UWB signal generator consists of a low cost, simple chaotic Colpitts oscillator. Selecting a particular set of parameters of the circuit, a large number of frequency components can be generated simultaneously under chaotic mode of operation. The oscillator output under this mode of operation can directly be utilized for exciting a UWB antenna without the need of the local oscillator and mixer. The proposed technique is a simple low cost solution for testing the UWB antenna. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2393–2396, 2016
Wideband hollow‐cavity substrate integrated waveguide stacked patch antenna for millimeter‐wave application
Authors: Ding Zhuofu , Xiao Shaoqiu , Zhang Cheng , Tang Ming‐Chun , Liu Changrong , Li Yan
Published: July 2016

This letter proposes a wideband substrate integrated waveguide (SIW) stacked patch antenna for millimeter‐wave application. The proposed antenna is composed of strip‐line, coupling slot, hollow‐cavity, and stacked patches. Four near‐resonant‐frequency bands can be generated simultaneously to achieve 36% measured fractional impedance bandwidth from 26.5 to 38.2 GHz with the reference of |S11| less than −10 dB, and also with high linear polarization purity. A prototype of the antenna is fabricated and tested to verify the design concept. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2429–2433, 2016
Compact wideband stripline hybrid coupler with an imbedded ground strip
Authors: Jung Young‐Bae
Published: July 2016

In this paper, a compact and wideband stripline 180° hybrid coupler with a simple design structure is proposed. For wideband capability and a size reduction, the long branch of the conventional ring hybrid coupler is substituted with a coupled line with two quarter‐wavelength short‐circuited stubs having a narrow gap and a rectangular ground strip. The ground strip is embedded in a dielectric substrate between the coupled line and a ground plane, and the operating bandwidth can be widened in the ground strip design to control the parasitic capacitance and inductance. The proposed coupler has a 71% wide operating bandwidth at the center frequency with a ±0.5 dB power split error and a high isolation of below 20 dB. The phase difference between two output signals is within ±5°, and the reflection coefficient for all ports is less than −10 dB in the operating bandwidth. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2433–2437, 2016
Planar common‐mode suppression network in balanced structures
Authors: Escobar‐Peláez Johanny A. , Olvera‐Cervantes José L. , Corona‐Chávez Alonso
Published: July 2016

A novel common mode suppression network (CMSN) for balanced structures is presented. The structure is a symmetrical transmission line loaded with λg/4 stubs, where λg is the guided wave length at the frequencies to be suppressed. The CMSN is a circuit that can be independently designed to improve the common mode (CM) behavior of the attached circuits without degrading their differential mode (DM) performance. As an example, a balanced bandpass filter (BBPF) with an undesired 0dB CM peak is improved in more than 30 dB, whilst the DM bandpass is barely affected. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2466–2469, 2016
A simple method for improving the stopband response for unequal‐length microstrip coupled‐line filters with stubs
Authors: Lee Sang‐Ho , Ha Jungje , Yoon Hobyung , Lee Yongshik
Published: July 2016

This work demonstrates a simple method for improving the stopband response of microstrip coupled‐line bandpass filters in an extremely wide bandwidth. Substantial enhancement in the stopband response is achieved by constituting a filter with reduced‐length coupled lines of unequal length, which are loaded with open stubs. The lengths of these stubs are optimized to compensate for the reduction the reduction in the lengths of the coupled lines, and at the same time, to provide transmission zeros for further suppression of spurious responses. A rigorous mathematical analysis demonstrates a systematic method is verified experimentally with the experimental results obtained with third‐order Chebyshevy‐type bandpass filters that maintain the transmission level below −30 dB up to 17.8f0, where f0 is the center frequency. Even further enhancement can be achieved simply by increasing the filter order. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2477–2481, 2016
A wideband circularly polarized dielectric resonator antenna excited with conformal‐strip and inverted L‐shaped microstrip‐feed‐line for WLAN/WI‐MAX applications
Authors: Kumar Rajkishor , Kumar Chaudhary Raghvendra
Published: July 2016

A new wideband circularly polarized dielectric resonator antenna (DRA) has been developed and presented in this article. The proposed antenna consisting rectangular and cubical‐shaped dielectric resonator (DR) with optimum gap excited by using combination of conformal‐strip and inverted L‐shaped microstrip‐feed‐line. The combinations of two different feeds (i.e., conformal‐strip and microstrip‐fed‐line) excite orthogonal modes in two DRs to generate circular polarization. The gap between these DRs and conformal strip offers wideband of impedance and axial ratio bandwidth. Designed antenna offers measured −10 dB impedance bandwidth of 27.36% (at center frequency 5.78 GHz) and measured 3‐dB axial ratio bandwidth has been achieved in broadside direction of 23.00% (at center frequency 5.65 GHz). It has been confirmed from the radiation pattern that the antenna having right hand circular polarization (RHCP). Proposed antenna can be used for wireless communication systems such as WLAN/Wi‐MAX applications. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2525–2531, 2016
Ku‐band low side‐lobe level fixed‐frequency electrically scanning leaky‐wave antenna
Authors: Zhao Junfei , Zhang Yewen , Yu Xiaomin , Li Yunhui , Fang Kai , He Li , Chen Hong
Published: July 2016

A one‐dimensional (1D) Ku‐band electrically scanning leaky‐wave antenna (LWA) is presented. The antenna is based on Fabry‐Perot (FP) cavity leaky‐waveguide, which is composed of a partially reflective surface (PRS) and a tunable high impedance surface (HIS). The PRS consists of a tapered dipole array and the configuration is modulated to reduce the side‐lobe level (SLL). The varactor diodes are loaded on the HIS to achieve the steerable radiation angle. Both simulated and experimental results confirm well that the scanning scope as wide as 30 degree can be obtained and the low SLL can be observed. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2512–2516, 2016
Compact bandpass filter with sharp passband and wide harmonic suppression using miniaturized coupled structure loaded with stepped‐impedance stubs
Authors: Marimuthu J. , Bialkowski K.S. , Abbosh A.
Published: July 2016

A novel compact bandpass filter (BPF) with multiple harmonics suppression is proposed. The device uses low impedance feeding network and one‐sixteenth wavelength coupled line loaded with open‐ended stepped‐impedance stubs. The structure generates eleven transmission zeros which enable realizing a sharp passband and wide stopband. Based on the proposed structure, two compact BPF of size around 10 mm× 20 mm on RT6010 substrate were designed, built, and tested. The two designs have fractional bandwidths of 32% (centered at 2.45 GHz) and 23% (centered at 2.8 GHz) with wide stopband extending from 3 GHz to more than 11 GHz with more than 15 dB of attenuation. © 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:2505–2508, 2016
Preconditioned total field inversion (TFI) method for quantitative susceptibility mapping
Authors: Liu Zhe , Kee Youngwook , Zhou Dong , Wang Yi , Spincemaille Pascal
Published: July 2016

Purpose

To investigate systematic errors in traditional quantitative susceptibility mapping (QSM) where background field removal and local field inversion (LFI) are performed sequentially, to develop a total field inversion (TFI) QSM method to reduce these errors, and to improve QSM quality in the presence of large susceptibility differences.

Theory and Methods

The proposed TFI is a single optimization problem which simultaneously estimates the background and local fields, preventing error propagation from background field removal to QSM. To increase the computational speed, a new preconditioner is introduced and analyzed. TFI is compared with the traditional combination of background field removal and LFI in a numerical simulation and in phantom, 5 healthy subjects, and 18 patients with intracerebral hemorrhage.

Results

Compared with the traditional method projection onto dipole fields+LFI, preconditioned TFI substantially reduced error in QSM along the air–tissue boundaries in simulation, generated high‐quality in vivo QSM within similar processing time, and suppressed streaking artifacts in intracerebral hemorrhage QSM. Moreover, preconditioned TFI was capable of generating QSM for the entire head including the brain, air‐filled sinus, skull, and fat.

Conclusion

Preconditioned total field inversion improves the accuracy of QSM over the traditional method where background and local fields are separately estimated. Magn Reson Med 78:303–315, 2017. © 2016 International Society for Magnetic Resonance in Medicine
Resection of the large bowel suppresses hunger and food intake and modulates gastrointestinal fermentation
Authors: Hettiarachchi Priyadarshika , Wickremasinghe A. Rajitha , Frost Gary S. , Deen Kemal I. , Pathirana Ajith A. , Murphy Kevin G. , Jayaratne SriLal D.
Published: July 2016

Objective

To assess appetite and gut hormone levels in patients following partial (PR) or total resection (TR) of the large bowel.

Methods

A comparative cross sectional study was carried out with healthy controls (n = 99) and patients who had undergone PR (n = 64) or TR (n = 12) of the large bowel. Participants consumed a standard (720 kcal) breakfast meal at 0830 (t = 0) h followed by lactulose (15 g) and a buffet lunch (t = 210 min). Participants rated the subjective feelings of hunger at t = −30, 0, 30, 60, 120, and 180 min. Breath hydrogen (BH) concentrations were also evaluated. In a matched subset (11 controls, 11 PR and 9 TR patients) PYY and GLP‐1 concentrations were measured following breakfast. The primary outcome measure was appetite, as measured using visual analogue scales and the buffet lunch. The secondary outcome was BH concentrations following a test meal.

Results

PR and TR participants had lower hunger and energy intake at the buffet lunch meal compared to controls. PR subjects had higher BH concentrations compared to controls and TR subjects. BH levels correlated with circulating GLP‐1 levels at specific time points.

Conclusions

PR or TR of the large bowel reduced feelings of hunger and energy intake, and PR increased gastrointestinal fermentation.