bluuebunny/crossref_metadata_2025 huggingface dataset:
Integrated identification, qualification and quantification strategy for pharmacokinetic profile study of Guizhi Fuling capsule in healthy volunteers
Authors: Zhong Yun-Xi , Jin Xiao-Liang , Gu Shi-Yin , Peng Ying , Zhang Ke-Rong , Ou-Yang Bing-Chen , Wang Yu , Xiao Wei , Wang Zhen-Zhong , Aa Ji-Ye , Wang Guang-Ji , Sun Jian-Guo
Published: August 2016

Guizhi Fuling capsule (GZFL), a traditional Chinese medicine formulation, is widely used in China to relieve pain from dysmenorrhea and is now in a Phase II clinical trial in the USA. Due to the low exposure of the five main medicative ingredients (amygdalin, cinnamic acid, gallic acid, paeoniflorin and paeonol) of GZFL in human, a strategy was built to qualitatively and quantitatively identify the possible metabolites of GZFL and to describe the pharmacokinetic profiles of GZFL in human. In this strategy, LC-Q-TOF/MS was used to identify and structurally elucidate the possible metabolites of GZFL in vivo; and a time-based metabolite-confirming step (TBMCs) was used to confirm uncertain metabolites. The simultaneously quantitation results by LC-MS/MS showed low exposure of the five medicative ingredients. According to the strategy we built, a total of 36 metabolites were found and structurally elucidated. The simultaneously semi-quantitative analysis by LC-MS/MS showed that obvious time-concentration curves could be established for 12 of the metabolites and most of them showed a relatively higher exposure. This study provides a better understanding of the metabolic processes of GZFL in human.
Directed self-assembly of block copolymer films on atomically-thin graphene chemical patterns
Authors: Chang Tzu-Hsuan , Xiong Shisheng , Jacobberger Robert M. , Mikael Solomon , Suh Hyo Seon , Liu Chi-Chun , Geng Dalong , Wang Xudong , Arnold Michael S. , Ma Zhenqiang , Nealey Paul F.
Published: August 2016

Directed self-assembly of block copolymers is a scalable method to fabricate well-ordered patterns over the wafer scale with feature sizes below the resolution of conventional lithography. Typically, lithographically-defined prepatterns with varying chemical contrast are used to rationally guide the assembly of block copolymers. The directed self-assembly to obtain accurate registration and alignment is largely influenced by the assembly kinetics. Furthermore, a considerably broad processing window is favored for industrial manufacturing. Using an atomically-thin layer of graphene on germanium, after two simple processing steps, we create a novel chemical pattern to direct the assembly of polystyrene-block-poly(methyl methacrylate). Faster assembly kinetics are observed on graphene/germanium chemical patterns than on conventional chemical patterns based on polymer mats and brushes. This new chemical pattern allows for assembly on a wide range of guiding periods and along designed 90° bending structures. We also achieve density multiplication by a factor of 10, greatly enhancing the pattern resolution. The rapid assembly kinetics, minimal topography and broad processing window demonstrate the advantages of inorganic chemical patterns composed of hard surfaces.
Magnetic properties of nitrogen-doped ZrO2: Theoretical evidence of absence of room temperature ferromagnetism
Authors: Albanese Elisa , Leccese Mirko , Di Valentin Cristiana , Pacchioni Gianfranco
Published: August 2016

N-dopants in bulk monoclinic ZrO2and their magnetic interactions have been investigated by DFT calculations, using the B3LYP hybrid functional. The electronic and magnetic properties of the paramagnetic N species, substitutionals and interstitials, are discussed. Their thermodynamic stability has been estimated as a function of the oxygen partial pressure. At 300 K, N prefers interstitial sites at any range of oxygen pressure, while at higher temperatures (700–1000 K), oxygen poor-conditions facilitate substitutional dopants. We have considered the interaction of two N defects in various positions in order to investigate the possible occurrence of ferromagnetic ordering. A very small magnetic coupling constant has been calculated for several 2N-ZrO2configurations, thus demonstrating that magnetic ordering can be achieved only at very low temperatures, well below liquid nitrogen. Furthermore, when N atoms replace O at different sites, resulting in slightly different positions of the corresponding N 2p levels, a direct charge transfer can occur between the two dopants with consequent quenching of the magnetic moment. Another mechanism that contributes to the quenching of the N magnetic moments is the interplay with oxygen vacancies. These effects contribute to reduce the concentration of magnetic impurities, thus limiting the possibility to establish magnetic ordering.
Enhanced Cationic Charge is a Key Factor in Promoting Staphylocidal Activity of α-Melanocyte Stimulating Hormone via Selective Lipid Affinity
Authors: Singh Jyotsna , Joshi Seema , Mumtaz Sana , Maurya Nancy , Ghosh Ilora , Khanna Shivangi , Natarajan Vivek T. , Mukhopadhyay Kasturi
Published: August 2016

The steady rise in antimicrobial resistance poses a severe threat to global public health by hindering treatment of an escalating spectrum of infections. We have previously established the potent activity of α-MSH, a 13 residue antimicrobial peptide, against the opportunistic pathogen Staphylococcus aureus. Here, we sought to determine whether an increase in cationic charge in α-MSH could contribute towards improving its staphylocidal potential by increasing its interaction with anionic bacterial membranes. For this we designed novel α-MSH analogues by replacing polar uncharged residues with lysine and alanine. Similar to α-MSH, the designed peptides preserved turn/random coil conformation in artificial bacterial mimic 1,2-dimyristoyl-sn-glycero-3-phosphocholine:1,2-dimyristoyl-sn-glycero-3-phospho-rac-(1-glycerol) (7:3, w/w) vesicles and showed preferential insertion in the hydrophobic core of anionic membranes. Increased cationic charge resulted in considerable augmentation of antibacterial potency against MSSA and MRSA. With ~18-fold better binding than α-MSH to bacterial mimic vesicles, the most charged peptide KKK-MSH showed enhanced membrane permeabilization and depolarization activity against intact S. aureus. Scanning electron microscopy confirmed a membrane disruptive mode of action for KKK-MSH. Overall, increasing the cationic charge improved the staphylocidal activity of α-MSH without compromising its cell selectivity. The present study would help in designing more effective α-MSH-based peptides to combat clinically relevant staphylococcal infections.
Catalytic Effects of Cr on Nitridation of Silicon and Formation of One-dimensional Silicon Nitride Nanostructure
Authors: Liang Feng , Lu Lilin , Tian Liang , Li Faliang , Zhang Haijun , Zhang Shaowei
Published: August 2016

The catalytic effects of chromium (Cr) on the direct nitridation of silicon (Si) and morphology of nitridation product were investigated. Cr dramatically improved the conversation of Si to silicon nitride (Si3N4). The complete conversion was achieved at 1350 °C upon addition of 1.25 wt% Cr. This temperature was much lower than that required in the case without using a catalyst. Meanwhile, Cr played an important role in the in-situ growth of one-dimensional (1-D) α-Si3N4 nanostructures. α-Si3N4 nanowires and nanobelts became the primary product phases when 5 wt% Cr was used as the catalyst. The growth processes of the 1-D α-Si3N4 nanostructures were governed by the vapor-solid mechanism. First-principle calculations suggest that electrons can be transferred from Cr atoms to N atoms, facilitating the Si nitridation.
A conditional likelihood is required to estimate the selection coefficient in ancient DNA
Authors: Valleriani Angelo
Published: August 2016

Time-series of allele frequencies are a useful and unique set of data to determine the strength of natural selection on the background of genetic drift. Technically, the selection coefficient is estimated by means of a likelihood function built under the hypothesis that the available trajectory spans a sufficiently large portion of the fitness landscape. Especially for ancient DNA, however, often only one single such trajectories is available and the coverage of the fitness landscape is very limited. In fact, one single trajectory is more representative of a process conditioned both in the initial and in the final condition than of a process free to visit the available fitness landscape. Based on two models of population genetics, here we show how to build a likelihood function for the selection coefficient that takes the statistical peculiarity of single trajectories into account. We show that this conditional likelihood delivers a precise estimate of the selection coefficient also when allele frequencies are close to fixation whereas the unconditioned likelihood fails. Finally, we discuss the fact that the traditional, unconditioned likelihood always delivers an answer, which is often unfalsifiable and appears reasonable also when it is not correct.
Cellulose Nanofibers as a Modifier for Rheology, Curing and Mechanical Performance of Oil Well Cement
Authors: Sun Xiuxuan , Wu Qinglin , Lee Sunyoung , Qing Yan , Wu Yiqiang
Published: August 2016

The influence of nanocellulose on oil well cement (OWC) properties is not known in detail, despite recent advances in nanocellulose technology and its related composite materials. The effect of cellulose nanofibers (CNFs) on flow, hydration, morphology, and strength of OWC was investigated using a range of spectroscopic methods coupled with rheological modelling and strength analysis. The Vom-Berg model showed the best fitting result of the rheology data. The addition of CNFs increased the yield stress of OWC slurry and degree of hydration value of hydrated CNF-OWC composites. The flexural strength of hydrated OWC samples was increased by 20.7% at the CNF/OWC ratio of 0.04 wt%. Excessive addition of CNFs into OWC matrix had a detrimental effect on the mechanical properties of hydrated CNF-OWC composites. This phenomenon was attributed to the aggregation of CNFs as observed through coupled morphological and elemental analysis. This study demonstrates a sustainable reinforcing nano-material for use in cement-based formulations.
Tailoring particle translocation via dielectrophoresis in pore channels
Authors: Tanaka Shoji , Tsutsui Makusu , Theodore Hu , Yuhui He , Arima Akihide , Tsuji Tetsuro , Doi Kentaro , Kawano Satoyuki , Taniguchi Masateru , Kawai Tomoji
Published: August 2016

Understanding and controlling electrophoretic motions of nanoscopic objects in fluidic channels are a central challenge in developing nanopore technology for molecular analyses. Although progress has been made in slowing the translocation velocity to meet the requirement for electrical detections of analytes via picoampere current measurements, there exists no method useful for regulating particle flows in the transverse directions. Here, we report the use of dielectrophoresis to manipulate the single-particle passage through a solid-state pore. We created a trap field by applying AC voltage between electrodes embedded in a low-aspect-ratio micropore. We demonstrated a traffic control of particles to go through center or near side surface via the voltage frequency. We also found enhanced capture efficiency along with faster escaping speed of particles by virtue of the AC-mediated electroosmosis. This method is compatible with nanopore sensing and would be widely applied for reducing off-axis effects to achieve single-molecule identification.
GalaxyRefineComplex: Refinement of protein-protein complex model structures driven by interface repacking
Authors: Heo Lim , Lee Hasup , Seok Chaok
Published: August 2016

Protein-protein docking methods have been widely used to gain an atomic-level understanding of protein interactions. However, docking methods that employ low-resolution energy functions are popular because of computational efficiency. Low-resolution docking tends to generate protein complex structures that are not fully optimized. GalaxyRefineComplex takes such low-resolution docking structures and refines them to improve model accuracy in terms of both interface contact and inter-protein orientation. This refinement method allows flexibility at the protein interface and in the overall docking structure to capture conformational changes that occur upon binding. Symmetric refinement is also provided for symmetric homo-complexes. This method was validated by refining models produced by available docking programs, including ZDOCK and M-ZDOCK, and was successfully applied to CAPRI targets in a blind fashion. An example of using the refinement method with an existing docking method for ligand binding mode prediction of a drug target is also presented. A web server that implements the method is freely available at http://galaxy.seoklab.org/refinecomplex.
Detection of mSiglec-E, in solution and expressed on the surface of Chinese hamster ovary cells, using sialic acid functionalised gold nanoparticles
Authors: Schofield Claire L. , Marín María J. , Rejzek Martin , Crocker Paul R. , Field Robert A. , Russell David A.
Published: August 2016

Glyconanoparticles have been synthesised for the specific detection of mSiglec-E in solution and expressed on the surface of CHO cells.
Imaging of localized enzymatic peroxidase activity over unbiased individual gold nanowires by scanning electrochemical microscopy
Authors: Vatsyayan Preety , Iffelsberger Christian , Mayorga-Martinez Carmen C. , Matysik Frank-Michael
Published: August 2016

Scanning electrochemical microscopy (SECM) in the constant-height mode was used to image individual unbiased gold nanowires (AuNWs, 2–3 μm long and ~140 nm diameter) covalently linked with horseradish peroxidase (HRP).
Highly fluorescent 1,2-dihydropyrimido[1,6-α]indole: an efficient metal free synthesis and photophysical study
Authors: Das Tapas , Kayet Anirban , Mishra Ruchika , Singh Vinod K.
Published: August 2016

A metal free route to highly fluorescent 1,2-dihydropyrimido[1,6-α]indole derivatives has been developedviabase catalyzed aldol followed by the Mannich reaction of indole-2-carboxaldehyde with ethylN-arylideneglycinate at room temperature.
Formal total synthesis of (±)-strictamine – the [2,3]-Stevens rearrangement for construction of octahydro-2H-2,8-methanoquinolizines
Authors: Eckermann Ruben , Breunig Michael , Gaich Tanja
Published: August 2016

Formal total synthesis of strictaminevia[2,3]-Stevens rearrangement – novel construction of a 9-oxo-2-azabicyclo[3.3.1]non-6-ene system.
Molybdenum dinitrogen complexes facially coordinated by linear tridentate PEP ligands (E = N or P): impact of the central E donor in trans-position to N2
Authors: Hinrichsen Svea , Schnoor Ann-Christin , Grund Katharina , Flöser Benedikt , Schlimm Alexander , Näther Christian , Krahmer Jan , Tuczek Felix
Published: August 2016

The syntheses of new molybdenum dinitrogen complexes supported by the tridentate PEP ligands (E = N, P) prPP(Ph)P (2), prPPHP (3), PN(Ph)P (4) and prPN(Ph)P (5) are reported.
Sulphur-rich functionalized calix[4]arenes for selective complexation of Hg2+over Cu2+, Zn2+and Cd2+
Authors: Bensenane Bachir , Asfari Zouhair , Platas-Iglesias Carlos , Esteban-Gómez David , Djafri Fatiha , Elhabiri Mourad , Charbonnière Loïc J.
Published: August 2016

ON–OFF fluorescent chemosensors based on sulphur-rich functionalized calix[4]arenes selectively bind Hg2+over Cu2+, Zn2+and Cd2+.
Copper(i) clusters with bulky dithiocarboxylate, thiolate, and selenolate ligands
Authors: Rungthanaphatsophon Pokpong , Barnes Charles L. , Walensky Justin R.
Published: August 2016

Dithiocarboxylate, thiolate, and selenolate ligands based on the terphenyl moiety produce tetra-, tri-, di-, and mononuclear copper(i) complexes.
Steric versus electronic factors in metallacarborane isomerisation: nickelacarboranes with 3,1,2-, 4,1,2- and 2,1,8-NiC2B9 architectures and pendant carborane groups, derived from 1,1′-bis(o-carborane)
Authors: Mandal Dipendu , Man Wing. Y. , Rosair Georgina M. , Welch Alan J.
Published: August 2016

Nickelacarborane derivatives of 1,1′-bis(o-carborane) allow comment on the factors important in the isomerisation of metallacarboranes.
Highly sensitive thermometer using a vacuum-packed Si resonator in a microfluidic chip for the thermal measurement of single cells
Authors: Inomata Naoki , Toda Masaya , Ono Takahito
Published: August 2016

We developed a sensitive thermometer using a vacuum-packed Si resonator in a microfluidic chip for a single brown fat cell.
Asymmetric additions of thioglycolates and N-Boc aldimines catalyzed by a bifunctional tertiary-amine squaramide
Authors: Feng Bo-Xu , Wang Bin , Li Xin
Published: August 2016

A highly enantioselective asymmetric addition reaction of thioglycolates andN-Boc aldimines was promoted by a bifunctional tertiary-amine squaramide catalyst.
Ti-SBA-15 supported Cu–MgO catalyst for synthesis of isobutyraldehyde from methanol and ethanol
Authors: Zhang Junfeng , Wu Yingquan , Li Li , Wang Xiaoxing , Zhang Qingde , Zhang Tao , Tan Yisheng , Han Yizhuo
Published: August 2016

A IBA yield of 32.7% was achieved at 360 °C on 20C6.5MTS-400 using methanol and ethanol as reactants. The catalyst activity was strongly affected by Cu content on the surface, the interaction of Cu and Mg species, the basicity of the catalysts, etc.
Fabrication of recyclable superhydrophobic materials with self-cleaning and mechanically durable properties on various substrates by quartz sand and polyvinylchloride
Authors: Qu Mengnan , Liu Shanshan , He Jinmei , Feng Juan , Yao Yali , Hou Lingang , Ma Xuerui , Liu Xiangrong
Published: August 2016

The recyclable superhydrophobic materials are successfully prepared by employing surface-functionalized quartz sand particles embedded into polyvinylchloride.
A property-performance correlation and mass transfer study of As(v) adsorption on three mesoporous aluminas
Authors: Dou Xiaomin , Li Yonghuan , Mohan Dinesh , Pittman Charles U. , Hu Meng
Published: August 2016

The order of long-range atomic arrangement obviously decreases in the order MA3 > MA2 > MA1 and is inversely correlated with the adsorption abilities of these aluminas. Therefore, strongly disordered atomic arrangements enhance the As(v) uptake abilities of these aluminas.
Guest-induced stereoselective self-assembly of quinoline-containing PdII and PtII metallacycles
Authors: Blanco Víctor , Abella Dolores , Rama Tamara , Alvariño Cristina , García Marcos D. , Peinador Carlos , Quintela José M.
Published: August 2016

The inclusion of aromatics within atropisomeric metallacycles induced stereoselectivity on the self-assembly. This selectivity is influenced by the size of the guests, the C–H⋯π interactions and the π-acceptor and hydrophobic character of the host.
Molybdenum disulfide nanosheet embedded three-dimensional vertically aligned carbon nanotube arrays for extremely-excellent cycling stability lithium-ion anodes
Authors: Fan Haining , Chen Xiaohua , Tang Qunli , Chen Shanliang , Fan Binbin , Hu Aiping , Zhang Shiying , Li Yanghua
Published: August 2016

Molybdenum disulfide (MoS2) nanosheets embedded in 3D vertically aligned carbon nanotube arrays (VACNTs) have been fabricated via a simple nebulization-assisted hydrothermal method and exhibited extremely-excellent cycling stability.
Highly porous three-dimensional carbon nanotube foam as a freestanding anode for a lithium-ion battery
Authors: Paul Rajib , Etacheri Vinodkumar , Pol Vilas G. , Hu Jianjun , Fisher Timothy. S.
Published: August 2016

Freestanding MWCNT 3D foam demonstrates stable Li-ion storage capacities of 790 mA h g−1 at 0.1C maintaining 99.7% coulombic efficiency.
Pb2+-specific metallohydrogel based on tryptophan-derivatives: preparation, characterization, multi-stimuli responsiveness and potential applications in wastewater and soil treatment
Authors: Wang Xiaojuan , Wei Chuanwan , He Ting , Yang Lan , Wu Huiqiong , Yin Jiafu , Shen Rujuan , Xiang Juan , Zhang Yi
Published: August 2016

The gelator HAIP can self-assemble to form a metallohydrogel in the presence of Pb2+, and can simultaneously adsorb methylene blue.
Near-infrared light-sensitive liposomes for controlled release
Authors: Sun Yawei , Ji Yanyun , Yu Haiyan , Wang Dong , Cao Meiwen , Wang Jiqian
Published: August 2016

A 6-bromo-7-hydroxy-4-hydroxymethylcoumarin containing amphiphilic lipid was synthesized and applied as a near-infrared light triggered controlled release system.
Degradation study of organic light-emitting diodes with solution-processed small molecule phosphorescent emitting layers
Authors: Liu Shuyi , Peng Cheng , Cruz Alexandria , Chen Ying , So Franky
Published: August 2016

Charge injection and solvent impurities effects on degradation of solution-processed small molecule phosphorescent organic light-emitting diodes.
Two‐level procedure based on HICAGA to determine optimal number, locations and operating points of SVCs in Isfahan–Khuzestan power system to maximise loadability and minimise losses, TVD and SVC installation cost
Authors: Basiri‐Kejani Mohsen , Gholipour Eskandar
Published: August 2016

Increasing maximum power system loadability while maintaining bus voltages and line loadings constraints by flexible AC transmission system (FACTS) devices is one of the main issues in power system studies. One of the shunt FACTS devices widely used in power system is static var compensator (SVC). Its performance on power system is highly dependent on its number, location and operating point. This study presents a two‐level procedure to find optimal number, locations, and operating points of SVCs in a power system. At the first level, the goal is to maximise loadability of the power system. At this level, by using a method based on iterative process, applying SVCs to the power system, and increasing load factor, the optimisation algorithm seeks to find locations and operating points of SVCs that fulfil bus voltages and line loading constraints. This process continues until the increase in the number of SVCs does not lead to an increase in loadability. At the second level and for a certain number of SVCs, power system losses, total voltage deviations (TVD), and SVC installation cost are minimised at specific loadability. In this study, hybrid imperialist competitive algorithm and genetic algorithm (HICAGA) have been used for optimisation.
Procedure-Related Complications and Survival Following Fetoscopic Endotracheal Occlusion (FETO) for Severe Congenital Diaphragmatic Hernia: Systematic Review and Meta-Analysis in the FETO Era
Authors: Tonni Gabriele , Martins Wellington , Ruano Rodrigo , Araujo Júnior Edward
Published: August 2016

Introduction This study aims to assess the procedure-related complications and survival following fetoscopic endotracheal occlusion (FETO) for severe congenital diaphragmatic hernia.

Materials and Methods A systematic review and meta-analysis of PubMed and Scopus database searching for FETO procedure in severe CDH (lung-to-head ratio [LHR] < 1.0 and/or observed/expected LHR < 0.26 and > 1/3 liver herniation) were performed. The relative risk was assessed and 95% confidence interval (CI) calculated. Procedure complications and survival were compared between FETO and randomized controlled trial (RCT) as well as observational case–control studies.

Results A total of 4,807 records were retrieved based on the title and abstracts, and 18 studies were eligible for statistical analysis (1 RCT and 17 observational case–control studies). Relative risk (95% CI) comparing FETO and controls for premature rupture of membrane, preterm birth < 32 weeks, preterm birth < 37 weeks, survival at 30 days, and survival at 6 months were 1.7 (0.8–2.4), 7.3 (0.4–134), 1.8 (0.8–3.9), 5.8 (1.5–22.9), and 10.5 (1.5–74.7), respectively. Mean difference (95% CI) for gestational age at delivery comparing FETO and controls was 1.8 (−3.1 to −0.5). All these outcomes showed a low level of evidence.

Conclusion FETO procedure increased the neonatal survival at 30 days and 6 months; however, it presented a higher rate of premature rupture of membrane, preterm birth < 37 weeks, and decreased the gestational age at delivery by 2 weeks. Nonetheless, the level of evidence is low for all these outcomes. We suggested a large international multicenter RCT to prove the real benefits of FETO.
Design of tangential viewing phase contrast imaging for turbulence measurements in JT-60SA
Authors: Tanaka K. , Coda S. , Yoshida M. , Sasao H. , Kawano Y. , Imazawa R. , Kubo H. , Kamada Y.
Published: August 2016

A tangential viewing phase contrast imaging system is being designed for the JT-60SA tokamak to investigate microturbulence. In order to obtain localized information on the turbulence, a spatial-filtering technique is applied, based on magnetic shearing. The tangential viewing geometry enhances the radial localization. The probing laser beam is injected tangentially and traverses the entire plasma region including both low and high field sides. The spatial resolution for an Internal Transport Barrier discharge is estimated at 30%–70% of the minor radius at k = 5 cm−1, which is the typical expected wave number of ion scale turbulence such as ion temperature gradient/trapped electron mode.
A comparison between soft x-ray and magnetic phase data on the Madison symmetric torus
Authors: VanMeter P. D. , Franz P. , Reusch L. M. , Sarff J. S. , Den Hartog D. J.
Published: August 2016

The Soft X-Ray (SXR) tomography system on the Madison Symmetric Torus uses four cameras to determine the emissivity structure of the plasma. This structure should directly correspond to the structure of the magnetic field; however, there is an apparent phase difference between the emissivity reconstructions and magnetic field reconstructions when using a cylindrical approximation. The difference between the phase of the dominant rotating helical mode of the magnetic field and the motion of the brightest line of sight for each SXR camera is dependent on both the camera viewing angle and the plasma conditions. Holding these parameters fixed, this phase difference is shown to be consistent over multiple measurements when only toroidal or poloidal magnetic field components are considered. These differences emerge from physical effects of the toroidal geometry which are not captured in the cylindrical approximation.
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials
Authors: Rong Ziqin , Kitchaev Daniil , Canepa Pieremanuele , Huang Wenxuan , Ceder Gerbrand
Published: August 2016

The Nudged Elastic Band (NEB) is an established method for finding minimum-energy paths and energy barriers of ion migration in materials, but has been hampered in its general application by its significant computational expense when coupled with density functional theory (DFT) calculations. Typically, an NEB calculation is initialized from a linear interpolation of successive intermediate structures (also known as images) between known initial and final states. However, the linear interpolation introduces two problems: (1) slow convergence of the calculation, particularly in cases where the final path exhibits notable curvature; (2) divergence of the NEB calculations if any intermediate image comes too close to a non-diffusing species, causing instabilities in the ensuing calculation. In this work, we propose a new scheme to accelerate NEB calculations through an improved path initialization and associated energy estimation workflow. We demonstrate that for cation migration in an ionic framework, initializing the diffusion path as the minimum energy path through a static potential built upon the DFT charge density reproduces the true NEB path within a 0.2 Å deviation and yields up to a 25% improvement in typical NEB runtimes. Furthermore, we find that the locally relaxed energy barrier derived from this initialization yields a good approximation of the NEB barrier, with errors within 20 meV of the true NEB value, while reducing computational expense by up to a factor of 5. Finally, and of critical importance for the automation of migration path calculations in high-throughput studies, we find that the new approach significantly enhances the stability of the calculation by avoiding unphysical image initialization. Our algorithm promises to enable efficient calculations of diffusion pathways, resolving a long-standing obstacle to the computational screening of intercalation compounds for Li-ion and multivalent batteries.
Disorder-induced absorption of far-infrared waves by acoustic modes in nematic liquid crystals
Authors: Nenashev A. V. , Wiemer M. , Koch M. , Dvurechenskii A. V. , Gebhard F. , Baranovskii S. D.
Published: August 2016

A mechanism of light absorption at THz frequencies in nematic liquid crystals based on intermolecular dynamics is proposed. In this mechanism, the energy conservation is supplied by acoustic phonons, whereas momentum conservation is provided by static spatial fluctuations of the director field. The mechanism predicts a continuous absorption spectrum in a broad frequency range.
Reflection of cylindrical converging shock wave over a plane wedge
Authors: Zhang Fu , Si Ting , Zhai Zhigang , Luo Xisheng , Yang Jiming , Lu Xiyun
Published: August 2016

The cylindrical converging shock reflection over a plane wedge is investigated experimentally and numerically in a specially designed shock tube which converts a planar shock into a cylindrical one. When the converging shock is moving along the wedge, both the shock strength and the incident angle are changing, which provides the possibility for the wave transition. The results show that both regular reflection (RR) and Mach reflection (MR) are found on the wedge with different initial incident angles. The wave transitions from direct Mach reflection (DiMR) to inverse Mach reflection (InMR) and further to transitioned regular reflection (TRR) are observed with appropriate initial incident angles. The instability development in the shear layer and strong vortices formation near the wall are evident, which are ascribed not only to the interaction of two shear layers but also to the shock impact and the shock converging effect. Because of the flow unsteadiness after the converging shock, the detachment criterion provides a good estimation for the RR → MR transition, but fails to predict the DiMR → InMR transition, and MR is found to persist slightly below the mechanical equilibrium condition. A hysteresis process is found in the MR → TRR transition and becomes more apparent as the increase of the initial incident angle due to the shock converging effect.
First-principles effective Hamiltonian simulation of ABO3-type perovskite ferroelectrics for energy storage application
Authors: Luo Bingcheng , Wang Xiaohui , Tian Enke , Wu Longwen , Li Longtu
Published: August 2016

Dielectric materials with high power density and energy density are eagerly desired for the potential application in advanced pulsed capacitors. Here, we present the first-principles effective Hamiltonian simulation of perovskite ferroelectrics BaTiO3, PbTiO3, and KNbO3 in order to better predict and design materials for energy storage application. The lattice constant, dielectric constant and ferroelectric hysteresis, and energy-storage density of BaTiO3, PbTiO3, and KNbO3 were calculated with the consideration of the effects of temperature and external electric field.
Low-level arginine supplementation (0.1%) of wheat-based diets in pregnancy increases the total and live-born litter sizes in gilts
Authors: Guo P. , Jiang Z. Y. , Gao K. G. , Wang L. , Yang X. F. , Hu Y. J. , Zhang J. , Ma X. Y.
Published: August 2016

The present study was conducted to test the effects of l-arginine supplementation of wheat-based diets on the pregnancy outcome of gilts. Pregnant gilts (Yorkshire × Landrace, n = 113) were assigned randomly into two groups representing dietary supplementation with 0.1% l-arginine as l-arginine-HCl or 0.17% l-alanine (isonitrogenous control) between Days 30 and 110 of pregnancy. Blood samples were obtained from the ear vein on Days 30, 70 and 90 of pregnancy. Compared with the control, arginine supplementation increased the total number of piglets born by 1.10 per litter and the number of live-born piglets by 1.10 per litter (P < 0.05). Plasma concentration of spermine was higher in gilts fed arginine diets than in those fed control diets at Day 90 of pregnancy (P < 0.05). Dietary arginine supplementation increased plasma concentration of IGF-I of gilts at Day 90 of pregnancy (P < 0.01) and plasma concentrations of arginine, proline and ornithine at Days 70 and 90 of pregnancy (P < 0.05). These results indicated that low-level supplementation (0.1%) of l-arginine–HCl of wheat-based diets beneficially enhances the reproductive performance of gilts and is feasible for use in commercial production.
How dietary cottonseed hull affects the performance of young bulls finished in a high-concentrate system
Authors: Eiras C. E. , Mottin C. , Passetti R. A. C. , Torrecilhas J. A. , Souza K. A. , Guerrero A. , Prado I. N.
Published: August 2016

This study aimed to evaluate the effects of diets composed of cottonseed hull on feed intake, in vitro digestibility, animal performance, carcass characteristics and ingestive behaviour of young bulls (1/2 Simmental × 1/2 Nellore) fed in a high-concentrate system. Thirty crossbred young bulls (319 ± 12.5 kg of bodyweight, and 11 ± 0.8 months old) were assigned to a complete randomised experimental design of three diets (CH21: cottonseed hull 210 g/kg on a DM, basis; CH27: cottonseed hull 270 g/kg on a DM basis; CH33: cottonseed hull 330 g/kg on a DM basis) with 10 animals per group. The animals were kept in a feedlot for 162 days. The cottonseed hull diets had effects on DM intake and neutral detergent fibre intake. The CH21 diet reduced the DM and detergent fibre intakes (kg/day and kg/100 kg bodyweight) and increased the in vitro digestibility of DM. However, the in vitro digestibility of neutral detergent fibre was greater with the CH27 diet. The cottonseed hull diets did not have effects on animal performance or the carcass characteristics of young bulls. However, the CH33 diet reduced the feed efficiency of the animals. A cottonseed hull level up to 270 g/kg of dietary DM may be utilised as a non-forage fibre in high-concentrate diets for young bulls in feedlots.
Variation in drought-tolerance components and their interrelationships in the core collection of foxtail millet (Setaria italica) germplasm
Authors: Krishnamurthy Lakshmanan , Upadhyaya Hari Deo , Kashiwagi Junichi , Purushothaman Ramamoorthy , Dwivedi Sangam Lal , Vadez Vincent
Published: August 2016

Foxtail millet (Setaria italica (L.) P.Beauv.) is an ancient cereal cultivated worldwide in arid and marginal lands. It is an ideal crop for the changing climate, with high photosynthetic efficiency. A trait-based selection for drought tolerance is sought for yield stability. The present work had segregated the drought yield as total water use (T), transpiration efficiency (TE) and harvest index (HI) and assessed the importance of these components and their association with drought tolerance. The core collection of foxtail millet germplasm (n = 155) was evaluated in mini-lysimeters under both terminal drought stress (DS) and well-watered (WW) environments. The contribution of T to grain yield under drought was minor but the contribution of TE was positive and of HI negative. Crop duration, T and TE positively influenced, and HI negatively influenced, shoot biomass production. Under drought, the core germplasm accessions varied in shoot biomass, grain yield, HI and T by >3-fold and in TE by 2-fold. Categorisation of the germplasm for TE had differentiated groups of accessions as high TE (n = 17) and low TE (n = 22). Among the three races of foxtail millet, indica was strong for T and TE, and maxima and moharia for HI, with useful exceptions.
Ethics support for GPs: what should it look like?
Authors: Clark-Grill Monika
Published: August 2016

ABSTRACT
INTRODUCTION
Ethics support services for hospital clinicians have become increasingly common globally but not as yet in New Zealand. However, an initiative to change this is gathering momentum. Its slogan ‘Clinical ethics is everyone’s business’ indicates that the aim is to encompass all of health care, not just the hospital sector. General Practitioners (GPs) deal with ethical issues on a daily basis. These issues are often quite different from ethical issues in hospitals. To make future ethics support relevant for primary care, local GPs were interviewed to find out how they might envisage ethics support services that could be useful to them.

METHODS
A focus group interview with six GPs and semi-structured individual interviews with three GPs were conducted. Questions included how they made decisions on ethical issues at present, what they perceived as obstacles to ethical reflection and decision-making, and what support might be helpful.

FINDINGS
Three areas of ethics support were considered potentially useful: Formal ethics education during GP training, access to an ethicist for assistance with analysing an ethical issue, and professional guidance with structured ethics conversations in peer groups.

CONCLUSION
The complex nature of general practice requires GPs to be well educated and supported for handling ethical issues. The findings from this study could serve as input to the development of ethics support services.

KEYWORDS
General practice; primary care; ethics; support; education
Stakeholder views on factors influencing the wellbeing and health sector engagement of young Asian New Zealanders
Authors: Peiris-John Roshini , Wong Agnes , Sobrun-Maharaj Amritha , Ameratunga Shanthi
Published: August 2016

ABSTRACT INTRODUCTION In New Zealand, while the term ‘Asians’ in popular discourse means East and South-east Asian peoples, Statistics New Zealand’s definition includes people of many nationalities from East, South and South-east Asia, all with quite different cultural norms, taboos and degrees of conservatism. In a context where ‘Asian’ youth data are typically presented in aggregate form, there are notable gaps in knowledge regarding the contextual determinants of health in this highly heterogeneous group. This qualitative study explored key stakeholder views on issues that would be most useful to explore on the health and wellbeing of Asian youth and processes that would foster engagement of Asian youth in health research. METHODS Interviews were conducted with six key stakeholders whose professional activities were largely focused on the wellbeing of Asian people. The general inductive approach was used to identify and analyse themes in the qualitative text data. FINDINGS Six broad themes were identified from the key stakeholder interviews framed as priority areas that need further exploration: cultural identity, integration and acculturation; barriers to help-seeking; aspects to consider when engaging Asian youth in research (youth voice, empowerment and participatory approach to research); parental influence and involvement in health research; confidentiality and anonymity; and capacity building and informing policy. CONCLUSION With stakeholders strongly advocating the engagement of Asian youth in the health research agenda this study highlights the importance of engaging youth alongside service providers to collaborate on research and co-design responsive primary health care services in a multicultural setting. KEYWORDS Asian youth; New Zealand; health research; minority health; Community and social participation
A qualitative study to explore health professionals’ experience of treating gout: understanding perceived barriers to effective gout management
Authors: Humphrey Chloe , Hulme Richard , Dalbeth Nicola , Gow Peter , Arroll Bruce , Lindsay Karen
Published: August 2016

Abstract INTRODUCTION The management of gout is challenging and mainly occurs in primary care. This study aims to explore the experience of treating gout among primary care clinicians and understand the perceived barriers to effective therapy. METHODS Fourteen health professionals from primary care practices in South Auckland were recruited. Each participated in a semi-structured interview exploring their experience of treating and managing gout patients were analysed thematically. FINDINGS Participants described the large burden of gout in their communities and the importance of the clinician–patient relationship in gout management. Four themes summarise the perceived barriers to effective urate lowering therapy (ULT); unique gout factors, eg its intermittent nature and potential for stigmatisation; systemic barriers to optimal treatment, or barriers that emerge from working within a certain organisation; uncertainty about ownership, or who should carry responsibility for overcoming barriers to optimal treatment; and cultural barriers to optimal treatment. CONCLUSION Clinicians in primary practice perceive gout management to be mainly acute rather than preventive care. Patients may be stigmatised and management difficult particularly when diet is emphasised over ULT. Practice nurses are a group potentially available and willing to assist in educating patients. These findings may be helpful in planning for and improving healthcare in gout. KEYWORDS Gout; general practice; uric acid; primary health care; allopurinol; primary prevention
Shoulder pain in primary care: frozen shoulder
Authors: Cadogan Angela , Mohammed Khalid D.
Published: August 2016

ABSTRACT BACKGROUND AND CONTEXT Frozen shoulder is a painful condition that follows a protracted clinical course. We aim to review the management of patients with a diagnosis of frozen shoulder who are referred for specialist orthopaedic evaluation against existing guidelines in primary care. ASSESSMENT OF PROBLEM Referrals and clinical records were reviewed for all patients referred for orthopaedic specialist assessment who received a specialist diagnosis of frozen shoulder. Diagnostic, investigation and management practices from a regional primary health care setting in New Zealand were compared with guideline-recommended management. RESULTS Eighty patients with frozen shoulder were referred for orthopaedic evaluation in the 13 month study period, mostly from general practice. Fifteen patients (19%) were identified as having a frozen shoulder in their medical referral. Most (99%) had received previous imaging. Seven patients (12%) had received guideline recommended treatment. STRATEGIES FOR IMPROVEMENT Education of all clinicians involved in patient management is important to ensure an understanding of the long natural history of frozen shoulder and provide reassurance that outcomes are generally excellent. HealthPathways now include more information regarding diagnosis, imaging and evidence-based management for frozen shoulder. LESSONS Frozen shoulder may be under-diagnosed among patients referred for orthopaedic review. Ultrasound imaging is commonly used and may identify occult and unrelated pathology in this age-group. When managed according to clinical guidelines, patients report significant clinical and functional improvement with most reporting 80% function compared with normal after 1 year. KEYWORDS Adhesive capsulitis; bursitis; injections; practice guideline; primary health care; ultrasound
Sunscreen compliance with regional clinical practice guidelines and product labeling standards in New Zealand
Authors: Sporer Matthias E. , Mathy Joanna E. , Kenealy John , Mathy Jon A.
Published: August 2016

ABSTRACT

INTRODUCTION
For general practitioners, practice nurses and community pharmacists in New Zealand, a core duty is to educate patients about sun protection. We aimed to evaluate compliance of locally available sunscreens with regional clinical practice guidelines and sunscreen labelling standards, to assist clinicians in advising consumers on sunscreen selection.

METHODS
We audited all sunscreens available at two Auckland stores for three New Zealand sunscreen retailers. We then assessed compliance with accepted regional clinical practice guidelines for sun protection from the New Zealand Guidelines Group. We further assessed compliance with regional Australia/New Zealand consumer standards for sunscreen labelling.

RESULTS
All sunscreens satisfied clinical guidelines for broad-spectrum protection, and 99% of sunscreens met or exceeded clinical guidelines for minimal Sun Protection Factor. Compliance with regional standardized labelling guidelines is voluntary in New Zealand and 27% of audited sunscreens were not fully compliant with SPF labelling standards.

DISCUSSION
Sunscreens were generally compliant with clinical guidelines for minimal sun protection. However there was substantial noncompliance with regional recommendations for standardized sunscreen labelling. Primary health care clinicians should be aware that this labelling noncompliance may mislead patients into thinking some sunscreens offer more sun protection than they do. Mandatory compliance with the latest regional labelling standards would simplify sunscreen selection by New Zealand consumers.

KEYWORDS
Sunscreen; Sun Protection Factor; SPF; Skin Neoplasms; Melanoma; Skin Cancer Prevention
Pounamu: E Hine: access to contraception for indigenous Mãori teenage mothers
Authors: Lawton Beverley , Makowharemahihi Charrissa , Cram Fiona , Robson Bridget , Ngata Tina
Published: August 2016

ABSTRACT
INTRODUCTION
Timely and equitable access to contraception enables teenage mothers to make informed choices about their sexual and reproductive health. This study aimed to identify barriers and facilitators to contraception for Māori teenagers who become mothers.

METHODS
‘E Hine’ is a longitudinal qualitative Kaupapa Māori (by Māori for Māori) study involving Māori women (aged 14–19 years), following them through pregnancy (n = 44) and the birth of their babies until their babies’ first birthdays (n = 41). This analysis focusses on contraception access pre-and post-pregnancy.

FINDINGS
Pre-pregnancy most participants accessed contraception or advice. Contraception use was compromised by a lack of information, negative side effects, and limited follow up. All reported their subsequent pregnancies as unplanned. Participants gave considerable thought to post-pregnancy contraception. Despite this many experienced clinical and service delays, financial barriers, and negative contraceptive side effects. There was little focus on contraception initiation and a lack of integrated care between midwives and other primary care services, leaving many participants without timely effective contraception. The system worked well when there was a contraception plan that included navigation, free access, and provision of contraception.

CONCLUSION
The majority of participants actively sought contraception pre- and post-conception. Despite a publicly funded system, a lack of health sector integration resulted in multiple missed opportunities to meet the needs of these teenagers for effective contraception. Health service funding formulas should define the goal as initiation of contraception rather than advice and provide funding to improve timely access to long acting reversible contraception.

KEYWORDS
Indigenous teenage pregnancy; contraception; barriers to contraception; Māori mothers