bluuebunny/crossref_metadata_2025 huggingface dataset:
Manganese powder promoted highly efficient and selective synthesis of fullerene mono- and biscycloadducts at room temperature
Authors: Si Weili , Zhang Xuan , Lu Shirong , Yasuda Takeshi , Asao Naoki , Han Liyuan , Yamamoto Yoshinori , Jin Tienan
Published: September 2015

Discovery of an efficient, practical and flexible synthetic method to produce various important electron acceptors for low-cost organic photovoltaics (OPVs) is highly desirable. Although the most commonly used acceptor materials, such as PC61BM, PC71BM, IC60BA, bisPC61BM have been proved to be promising for the OPVs, they are still very expensive mainly due to their low production yields and limited synthetic methods. Herein, we report an unprecedented and innovative synthetic method of a variety of fullerene mono- and biscycloadducts by using manganese powder as a promotor. The reaction of fullerenes with various dibromides proceeds efficiently and selectively under very mild conditions to give the corresponding cycloadducts in good to excellent yields. The combination of manganese power with DMSO additive is crucial for the successful implementation of the present cycloaddition. Notably, the standard OPV acceptors, such as PCBMs, have been obtained in extraordinarily high yields, which cannot be achieved under the previously reported methods.
Rapid Bacterial Identification, Resistance, Virulence and Type Profiling using Selected Reaction Monitoring Mass Spectrometry
Authors: Charretier Yannick , Dauwalder Olivier , Franceschi Christine , Degout-Charmette Elodie , Zambardi Gilles , Cecchini Tiphaine , Bardet Chloe , Lacoux Xavier , Dufour Philippe , Veron Laurent , Rostaing Hervé , Lanet Veronique , Fortin Tanguy , Beaulieu Corinne , Perrot Nadine , Dechaume Dominique , Pons Sylvie , Girard Victoria , Salvador Arnaud , Durand Géraldine , Mallard Frédéric , Theretz Alain , Broyer Patrick , Chatellier Sonia , Gervasi Gaspard , Van Nuenen Marc , Ann Roitsch Carolyn , Van Belkum Alex , Lemoine Jérôme , Vandenesch François , Charrier Jean-Philippe
Published: September 2015

Mass spectrometry (MS) in Selected Reaction Monitoring (SRM) mode is proposed for in-depth characterisation of microorganisms in a multiplexed analysis. Within 60–80 minutes, the SRM method performs microbial identification (I), antibiotic-resistance detection (R), virulence assessment (V) and it provides epidemiological typing information (T). This SRM application is illustrated by the analysis of the human pathogen Staphylococcus aureus, demonstrating its promise for rapid characterisation of bacteria from positive blood cultures of sepsis patients.
BACOM2.0 facilitates absolute normalization and quantification of somatic copy number alterations in heterogeneous tumor
Authors: Fu Yi , Yu Guoqiang , Levine Douglas A. , Wang Niya , Shih Ie-Ming , Zhang Zhen , Clarke Robert , Wang Yue
Published: September 2015

Most published copy number datasets on solid tumors were obtained from specimens comprised of mixed cell populations, for which the varying tumor-stroma proportions are unknown or unreported. The inability to correct for signal mixing represents a major limitation on the use of these datasets for subsequent analyses, such as discerning deletion types or detecting driver aberrations. We describe the BACOM2.0 method with enhanced accuracy and functionality to normalize copy number signals, detect deletion types, estimate tumor purity, quantify true copy numbers and calculate average-ploidy value. While BACOM has been validated and used with promising results, subsequent BACOM analysis of the TCGA ovarian cancer dataset found that the estimated average tumor purity was lower than expected. In this report, we first show that this lowered estimate of tumor purity is the combined result of imprecise signal normalization and parameter estimation. Then, we describe effective allele-specific absolute normalization and quantification methods that can enhance BACOM applications in many biological contexts while in the presence of various confounders. Finally, we discuss the advantages of BACOM in relation to alternative approaches. Here we detail this revised computational approach, BACOM2.0 and validate its performance in real and simulated datasets.
A Se-doped MoS2 nanosheet for improved hydrogen evolution reaction
Authors: Ren Xianpei , Ma Qiang , Fan Haibo , Pang Liuqing , Zhang Yunxia , Yao Yao , Ren Xiaodong , Liu Shengzhong (Frank)
Published: September 2015

The Se-doped MoS2 was prepared via a facile annealing process and exhibited enhanced catalytic activity for hydrogen evolution reaction.
Rational design of D–A1–D–A2conjugated polymers with superior spectral coverage
Authors: Hedström Svante , Tao Qiang , Wang Ergang , Persson Petter
Published: September 2015

Calculations and experiments elucidate factors governing how D–A1–D–A2polymers offer fundamentally improved spectral coverageviaallowed transitions to both acceptor LUMOs.
Peptides in the presence of aqueous ionic liquids: tunable co-solutes as denaturants or protectants?
Authors: Lesch Volker , Heuer Andreas , Tatsis Vasileios A. , Holm Christian , Smiatek Jens
Published: September 2015

We studied the stability of a small β-hairpin peptide under the influence of an aqueous 1-ethyl-3-methylimidazolium acetate solution via all-atom molecular dynamics simulations. A significant structure dependent binding of ACE to the peptide was identified as the main reason for the denaturation of the native conformation.
Glitter in a 2D monolayer
Authors: Yang Li-Ming , Dornfeld Matthew , Frauenheim Thomas , Ganz Eric
Published: September 2015

We predict a highly stable and robust atomically thin gold monolayer with a hexagonal close packed lattice stabilized by strong relativistic effects and aurophilic attractions with maximum number of Au–Au bonds in the 2D plane.
Selective oxidation of cyclohexane on a novel catalyst Mg–Cu/SBA-15 by molecular oxygen
Authors: Duan Xiaogang , Liu Weimin , Yue Lumin , Fu Wei , Ha Minh Ngoc , Li Jun , Lu Guanzhong
Published: September 2015

Novel catalysts with copper and magnesium oxide co-supported on mesoporous silica exhibited a special catalytic activity and selectivity for the liquid-phase oxidation of cyclohexane by O2.
Synthesis of substituted β-diketiminate gallium hydrides via oxidative addition of H–O bonds
Authors: Herappe-Mejía Eduardo , Trujillo-Hernández Karla , Carlos Garduño-Jiménez Juan , Cortés-Guzmán Fernando , Martínez-Otero Diego , Jancik Vojtech
Published: September 2015

Substituted β-diketiminate gallium hydrides of the general formulaLGa(H)X have been obtained from the oxidative addition reactions of compounds with OH groups intoLGa (L= HC[CMeNAr]2−, Ar = 2,6-iPr2C6H3).
Eu2+ and Eu3+ co-activated LaAlO3 phosphor: synthesis and tuned luminescence
Authors: Chen Wanping
Published: September 2015

In phosphor LaAlO3:Eu3+, the incorporation of Si4+ can effectively enhance the Eu2+ emission and change the luminescence color of the phosphor.
Three tetracoordinate Co(ii) complexes [Co(biq)X2] (X = Cl, Br, I) with easy-plane magnetic anisotropy as field-induced single-molecule magnets
Authors: Smolko L. , Černák J. , Dušek M. , Miklovič J. , Titiš J. , Boča R.
Published: September 2015

Three mononuclear complexes [CoII(biq)X2] (biq = 2,2′-biquinoline; X = Cl, Br, I) possess a sizable magnetic anisotropy, and they display a superparamagnetic behaviour in an applied external field that culminates betweenBDC= 0.2–0.3 T.
An explicit account of solvation is essential for modeling Suzuki–Miyaura coupling in protic solvents
Authors: Zeifman Alexey A. , Novikov Fedor N. , Stroylov Victor S. , Stroganov Oleg V. , Svitanko Igor V. , Chilov Ghermes G.
Published: September 2015

We compared explicit and implicit solvation approaches in modeling the free energy profile of the final step of Suzuki–Miyaura coupling.
One-step in-mould modification of PDMS surfaces and its application in the fabrication of self-driven microfluidic channels
Authors: Fatona Ayodele , Chen Yang , Reid Michael , Brook Michael A. , Moran-Mirabal Jose M.
Published: September 2015

In this manuscript Fatona et al. describe a simple one-step in-mould method to modify PDMS surfaces with surfactants and render them permanently hydrophilic, and demonstrate its use to fabricate self-driven microfluidic devices.
Vibrating membrane with discontinuities for rapid and efficient microfluidic mixing
Authors: Phan Hoang Van , Coşkun M. Bulut , Şeşen Muhsincan , Pandraud Gregory , Neild Adrian , Alan Tuncay
Published: September 2015

A vibrating membrane with discontinuities in the form of through holes is utilised to achieve millisecond mixing.
Progress toward clonable inorganic nanoparticles
Authors: Ni Thomas W. , Staicu Lucian C. , Nemeth Richard S. , Schwartz Cindi L. , Crawford David , Seligman Jeffrey D. , Hunter William J. , Pilon-Smits Elizabeth A. H. , Ackerson Christopher J.
Published: September 2015

A soluble intracellular enzyme that produces and retains putatively naked selenium nanoparticles is described.
Morphology and composition controlled growth of polar c-axis and nonpolar m-axis well-aligned ternary III-nitride nanotube arrays
Authors: Li Huijie , Zhao Guijuan , Kong Susu , Han Dongyue , Wei Hongyuan , Wang Lianshan , Chen Zhen , Yang Shaoyan
Published: September 2015

By depositing AlN on the InN nanorod arrays and thermally removing the InN templates, polar c-axis and nonpolar m-axis InAlN nanotube arrays with controllable morphologies and compositions can be obtained.
Insights into the formation, structural properties and performance of RAFT polymerizedl-phenylalanine anilide molecularly imprinted polymers
Authors: Halhalli Mahadeo R. , Sellergren Börje
Published: September 2015

The enhanced performance of molecularly imprinted polymers prepared by controlled radical polymerization in terms of affinity, selectivity, capacity and mass transfer properties is shown here to correlate with pore structure parameters in their dry and swollen states.
Biosequestration of chromium(iii) in an aqueous solution using cationic and anionic biosurfactants produced from two different Bacillus sp. – a comparative study
Authors: Saranya P. , Bhavani P. , Swarnalatha S. , Sekaran G.
Published: September 2015

Interaction of cationic biosurfactant with chromium(iii) in an aqueous solution.
Functional wound dressing materials with highly tunable drug release properties
Authors: Maver Tina , Hribernik Silvo , Mohan Tamilselvan , Smrke Dragica Maja , Maver Uroš , Stana-Kleinschek Karin
Published: September 2015

Tuning of diclofenac release was achieved through incorporation into four different wound dressing materials. Proposed specific material-drug combinations could greatly improve efficiency in treatment of different wound types.
Corrosion resistance and adsorption behavior of bis-(γ-triethoxysilylpropyl)-tetrasulfide self-assembled membrane on 6061 aluminum alloy
Authors: Wen Yu-qing , Meng Hui-min , Shang Wei
Published: September 2015

The model before (left) and after (right) the dynamics simulation. It can be deduced that the formation of the self-assembled membrane was mainly dependent on interaction between the silicon oxygen bond and the metal surface atom.
Taming the polysulphide shuttle in Li–S batteries by plasma-induced asymmetric functionalisation of the separator
Authors: Conder Joanna , Urbonaite Sigita , Streich Daniel , Novák Petr , Gubler Lorenz
Published: September 2015

A novel polymer separator in the form of an asymmetric porous membrane with grafted Li+ exchange groups demonstrated superior polysulphide rejection ability and improved coulombic efficiency in comparison to the standard Celgard separator.
Electrochemical performance degeneration mechanism of LiCoO2 with high state of charge during long-term charge/discharge cycling
Authors: Lou Shuaifeng , Shen Bin , Zuo Pengjian , Yin Geping , Yang Lijie , Ma Yulin , Cheng Xinqun , Du Chunyu , Gao Yunzhi
Published: September 2015

The SEI evolution on the surface and Li/Co hybrid alignment in bulk phase are main factors for capacity degradation of LiCoO2 electrodes with high SOC in long-term cycling.
Laser-induced forward transfer of high-viscosity silver precursor ink for non-contact printed electronics
Authors: Inui Tetsuji , Mandamparambil Rajesh , Araki Teppei , Abbel Robert , Koga Hirotaka , Nogi Masaya , Suganuma Katsuaki
Published: September 2015

Non-contact printing of high-viscosity silver precursor inks was achieved to provide highly conductive lines by a laser-induced forward transfer technique.
Cardanol benzoxazines – interplay of oxazine functionality (mono to tetra) and properties
Authors: Shukla Swapnil , Mahata Arup , Pathak Biswarup , Lochab Bimlesh
Published: September 2015

Cardanol, an agrowaste – solventless synthesis and processability of benzoxazine monomers. Tailoring the polymer properties as a function of oxazine functionality in the monomers.
Mapping activity elements of protegrin antimicrobial peptides by HomoSAR
Authors: Borkar Maheshkumar R. , Pissurlenkar Raghuvir R. S. , Coutinho Evans C.
Published: September 2015

HomoSAR has been able to shed light on the relationship between sequences of protegrin peptides and their activity on six specific micro-organisms.
Liposome collapse resulting from an allosteric interaction between 2,6-dimethyl-β-cyclodextrins and lipids
Authors: Ikeda Atsushi , Iwata Noboru , Hino Shodai , Mae Tomoya , Tsuchiya Yuki , Sugikawa Kouta , Hirao Takehiro , Haino Takeharu , Ohara Kazuaki , Yamaguchi Kentaro
Published: September 2015

The addition of a large excess of heptakis(2,6-di-O-methyl)-β-cyclodextrin (DMe-β-CDx) led to the collapse of several liposomes via the formation of water-soluble lipid–DMe-β-CDx complex with allosteric interactions.
Annuloselectivity and stereochemistry in the sulfa-Staudinger cycloadditions of cyclic imines
Authors: Yang Zhanhui , Xu Jiaxi
Published: September 2015

The annuloselectivity and the stereochemistry in the [2s+ 2i+ 2i] annulations in the sulfa-Staudinger cycloadditions of cyclic imines are controlled by the steric hindrance of cyclic imines. A stepwise [4 + 2] annulation mechanism is proposed.
Target induced aggregation of modified Au@Ag nanoparticles for surface enhanced Raman scattering and its ultrasensitive detection of arsenic(iii) in aqueous solution
Authors: Yang Bo , Chen Xiaochun , Liu Renyong , Liu Bianhua , Jiang Changlong
Published: September 2015

A highly sensitive and selective detection of As(iii) was reported by target induced aggregation of nanoparticles enhanced Raman spectroscopic technique.
An ICT based ultraselective and sensitive fluorescent probe for detection of HClO in living cells
Authors: Yue Yongkang , Huo Fangjun , Yin Caixia , Chao Jianbin , Yongbin Zhang Yongbin Zhang , Wei Xing
Published: September 2015

An ICT based ultraselective and sensitive probe for colorimetric and fluorescent detection of HClOviaoxidative cleavage of an alkene linker to epoxide and then to aldehydes was developed through the conjugation of pyridinium with vanilline.
Single-crystalline dendritic bimetallic and multimetallic nanocubes
Authors: Kuang Yun , Zhang Ying , Cai Zhao , Feng Guang , Jiang Yingying , Jin Chuanhong , Luo Jun , Sun Xiaoming
Published: September 2015

Single-crystalline highly porous nanocubes with complex 3D dendritic structure, uniform cubic morphology, and tunable bimetallic and multimetallic compositions were prepared by tailoring the growth kinetics in one-pot synthesis.
A high-capacity TiO2/C negative electrode for sodium secondary batteries with an ionic liquid electrolyte
Authors: Ding Changsheng , Nohira Toshiyuki , Hagiwara Rika
Published: September 2015

Carbon-coated TiO2 (TiO2/C) nanopowders were synthesized as a negative electrode material for sodium secondary batteries. The TiO2/C negative electrode delivers a high reversible discharge capacity of 275 mA h g−1 at 10 mA g−1 at 363 K.
Optimised room temperature, water-based synthesis of CPO-27-M metal–organic frameworks with high space-time yields
Authors: Garzón-Tovar L. , Carné-Sánchez A. , Carbonell C. , Imaz I. , Maspoch D.
Published: September 2015

The stepwise optimisation of the room temperature, water-based synthesis of several porous CPO-27/MOF-74 materials allows fabricating them with BET surfaces areas up to 1603 m2 g−1 and space-time-yields as high as 18 720 kg m−3 per day.
Annealing temperature effects on (111)-oriented BiFeO3thin films deposited on Pt/Ti/SiO2/Si by chemical solution deposition
Authors: Jin Linghua , Tang Xianwu , Song Dongpo , Wei Renhuai , Yang Jie , Dai Jianming , Song Wenhai , Zhu Xuebin , Sun Yuping
Published: September 2015

As the most-studied multiferroic material, (111)-oriented BiFeO3(BFO) thin films are desirable due to the highest polarization in the (111) plane.
Assessment of electricity price uncertainty impact on the operation of multi‐carrier energy systems
Authors: Zarif Mahdi , Khaleghi Sadegh , Javidi Mohammad Hossein
Published: September 2015

Today, there are serious trends to use all potentials of the available energy carriers through the concept of energy hubs. However, different types of inherent uncertainties in these systems are the main challenge for utilisation of energy hubs. Furthermore, a framework is presented to analyse the multi‐carrier energy systems under five zones of uncertainty in order to achieve the maximum electricity profits. For example, it is shown that the profit of the system is <8.5% despite the 50% of uncertainty in the state without combined heat and power (CHP) while system earns a profit of at least 12.8 in the state with CHP. The Monte Carlo simulation method has used to generate different scenarios. The proposed design methodology decides on which model is suitable for hub. It includes detailed models for transducer performance and hub using the mean and variance of profits and assess of their impact individually. The model also considers information on energy products used as per‐unit form. Price and electricity markets have intended as in the day‐ahead and real‐time pricing with three types of tariffs during the day.
Improved single‐phase transformerless inverter with high power density and high efficiency for grid‐connected photovoltaic systems
Authors: Cho Yong‐Won , Cha Woo‐Jun , Kwon Jung‐Min , Kwon Bong‐Hwan
Published: September 2015

This study proposes an improved single‐phase transformerless inverter with high power density and high efficiency for grid‐connected photovoltaic systems. The proposed inverter is comprised of the dual‐paralleled‐buck inverter and two auxiliary circuits for the zero‐current switching turn‐off of the diodes. The dual‐paralleled‐buck inverter and auxiliary circuits are joined by two coupled inductors. To achieve high power density, the proposed inverter operates at high switching frequency of 40 kHz. This leads to lower filter inductors and lower conduction losses of the filter inductors than conventional full‐bridge inverters. Moreover, two auxiliary circuits reduce the switching losses caused by high switching frequency operation. Furthermore, the proposed inverter provides the low common‐mode leakage current, which satisfies the criteria given by VDE‐0126‐1‐1. Thus, the proposed inverter achieves the maximum efficiency of 99%. The operation principle of the proposed inverter is analysed and verified. Experimental results for a 1 kW prototype are obtained to show the performance of the proposed inverter.
Duty‐cycle SN‐multi‐point relay algorithm for mobile sink wireless sensor networks
Authors: Faheem Yasir , Boudjit Saadi
Published: September 2015

In wireless sensor networks, transceiver's utilisation should be minimised as it is the largest power consuming component of a wireless sensor node. In this study, the authors propose a distributive topology‐control algorithm which minimises network's power consumption by allowing the non‐relay nodes in the data dissemination tree to switch‐off their respective transceivers when communication is not desired. In this algorithm, named duty‐cycle SN‐multi‐point relay (MPR), the sink follows a sojourn‐based mobility model and it uses MPR broadcast algorithm for broadcasting its periodic sink location update packets to the network which results in a tree consisting of relay/MPR and non‐relay/non‐MPR nodes. Duty‐cycle SN‐MPR algorithm minimises power consumption by allowing the non‐relay nodes to switch‐off their transceivers in each sink sojourn round. Moreover, all nodes switch‐off their transceivers when the sink starts moving to its next sojourn position. Performance evaluation through simulations in network simulator 2 show that the proposed algorithm efficiently minimises the network's power consumption and also offers a better load distribution which helps in increasing the network lifetime.
Management of Typical and Atypical Hangman's Fractures
Authors: Al-Mahfoudh Rafid , Beagrie Christopher , Woolley Ele , Zakaria Rasheed , Radon Mark , Clark Simon , Pillay Robin , Wilby Martin
Published: September 2015

Study Design

Retrospective study of a prospectively maintained database.

Objective

Our aim was to retrospectively review management and outcomes of patients with low-grade hangman's fractures, specifically looking at differences in outcomes between collars and halo immobilization. We also studied fracture patterns and their treatment outcomes.

Methods

Forty-one patients with hangman's fractures were identified from 105 patients with axis fractures between 2007 and 2013. Typical hangman's fractures were defined as traumatic spondylolisthesis of the axis causing a bilateral pars interarticularis fracture. Fractures involving the posterior cortex of C2 on one or both sides or an asymmetrical pattern were defined as atypical.

Results

There were 41 patients with a mean age of 59 years, with 13 (31.7%) typical and 28 (68.2%) atypical fractures. There were 22 (53.6%) type 1 fractures, 7 (41.4%) type 2 fractures, and 2 (4.9%) type 2a fractures in this series. Cervical collars were used to manage 11 patients (27% of all patients with hangman's fractures) and halo orthosis was used in 27 (65.8%). Three (7.3%) patients underwent surgical fixation of the fracture. Bony union was achieved in all patients on radiologic follow-up. Permanent neurologic deficit occurred in one patient due to associated injuries. Neck pain and stiffness were reported more commonly in the atypical group, but this finding was not statistically significant.

Conclusions

The majority of hangman type fractures can be treated nonoperatively. We found no difference in outcomes between a rigid collar or halo immobilization for treatment of low-grade fractures. Radiologic follow-up is essential to identify cases of nonunion.
Does Transforaminal Lumbar Interbody Fusion Have Advantages over Posterolateral Lumbar Fusion for Degenerative Spondylolisthesis?
Authors: Fujimori Takahito , Le Hai , Schairer William W. , Berven Sigurd H. , Qamirani Erion , Hu Serena S.
Published: September 2015

The author regrets an error in the Conclusion of the above article, published in the Global Spine Journal, Volume 5, Number 2, 2015 (DOI: 10.1055/s-0034-1396432). The word “reduction” was inadvertently omitted. The corrected Conclusion appears below.

Conclusion

The TLIF group demonstrated significantly greater improvement in low back pain and unilateral leg pain compared with the PLF group. However, no differences in improvement in either ODI or PCS were noted between the groups. The postoperative slippage reduction and disk height were significantly greater in the TLIF group, but local disk lordosis, lumbar lordosis, and pelvic parameters were similar between the groups.
Two-dimensional wave-number spectral analysis techniques for phase contrast imaging turbulence imaging data on large helical device
Authors: Michael C. A. , Tanaka K. , Vyacheslavov L. , Sanin A. , Kawahata K.
Published: September 2015

An analysis method for unfolding the spatially resolved wave-number spectrum and phase velocity from the 2D CO2 laser phase contrast imaging system on the large helical device is described. This is based on the magnetic shear technique which identifies propagation direction from 2D spatial Fourier analysis of images detected by a 6 × 8 detector array. Because the strongest modes have wave-number at the lower end of the instrumental k range, high resolution spectral techniques are necessary to clearly resolve the propagation direction and hence the spatial distribution of fluctuations along the probing laser beam. Multiple-spatial point cross-correlation averaging is applied before calculating the spatial power spectrum. Different methods are compared, and it is found that the maximum entropy method (MEM) gives best results. The possible generation of artifacts from the over-narrowing of spectra are investigated and found not to be a significant problem. The spatial resolution Δρ (normalized radius) around the peak wave-number, for conventional Fourier analysis, is ∼0.5, making physical interpretation difficult, while for MEM, Δρ ∼ 0.1.
Acetic acid dimers in a nitrogen matrix: Observation of structures containing the higher-energy conformer
Authors: Lopes Susy , Domanskaya Alexandra V. , Räsänen Markku , Khriachtchev Leonid , Fausto Rui
Published: September 2015

Acetic acid (AA) dimers are studied experimentally by infrared spectroscopy in a N2 matrix and theoretically at the MP2/6-311++G(2d,2p) level of approximation. This work is focused on the first preparation and characterization of structures containing the higher-energy (cis) conformer of AA. Nine trans-trans, fourteen trans-cis, and six cis-cis dimers are theoretically predicted. Five trans-trans and a number of trans-cis dimers are identified in the experiments, but no indication of cis-cis dimers is found. Two trans-trans dimers and the trans-cis dimers are reported for the first time. One trans-cis dimer is prepared by selective vibrational excitation of the structurally related trans-trans dimer, which converts one of the trans subunits to the cis form. Several trans-cis dimers are obtained by annealing of a matrix containing both trans and cis monomers of AA. Tunneling-induced conversion of the trans-cis dimers into trans-trans forms (including two new trans-trans forms) is observed at low temperatures.
Capillary breakup of suspensions near pinch-off
Authors: Mathues Wouter , McIlroy Claire , Harlen Oliver G. , Clasen Christian
Published: September 2015

We present new findings on how the presence of particles alters the pinch-off dynamics of a liquid bridge. For moderate concentrations, suspensions initially behave as a viscous liquid with dynamics determined by the bulk viscosity of the suspension. Close to breakup, however, the filament loses its homogeneous shape and localised accelerated breakup is observed. This paper focuses on quantifying these final thinning dynamics for different sized particles with radii between 3 μm and 20 μm in a Newtonian matrix with volume fractions ranging from 0.02 to 0.40. The dynamics of these capillary breakup experiments are very well described by a one-dimensional model that correlates changes in thinning dynamics with the particle distribution in the filament. For all samples, the accelerated dynamics are initiated by increasing particle-density fluctuations that generate locally diluted zones. The onset of these concentration fluctuations is described by a transition radius, which scales with the particle radius and volume fraction. The thinning rate continues to increase and reaches a maximum when the interstitial fluid is thinning between two particle clusters. Contrary to previous experimental studies, we observe that the final thinning dynamics are dominated by a deceleration, where the interstitial fluid appears not to be disturbed by the presence of the particles. By rescaling the experimental filament profiles, it is shown that the pinching dynamics return to the self-similar scaling of a viscous Newtonian liquid bridge in the final moments preceding breakup.
Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires
Authors: Schoeters Bob , Leenaerts Ortwin , Pourtois Geoffrey , Partoens Bart
Published: September 2015

We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.
Heat accumulation effects in short-pulse multi-pass cutting of carbon fiber reinforced plastics
Authors: Kononenko T. V. , Freitag C. , Komlenok M. S. , Onuseit V. , Weber R. , Graf T. , Konov V. I.
Published: September 2015

The formation of a matrix evaporation zone (MEZ) in carbon fiber reinforced plastics during multi-pass laser cutting with picosecond laser pulses is studied for a wide range of pulse frequencies (fp = 10–800 kHz) and feed rates (vf = 0.002–10 m/s). Three regimes of the formation of the MEZ are found and related with different heat accumulation effects: (i) small MEZ (<2 μm) with negligible heat accumulation, (ii) moderate-size MEZ (up to a few hundred microns) determined by heat accumulation between pulses, and (iii) large MEZ (up to a few millimeters) caused by heat accumulation between scans. The dependence of the size of the MEZ on the number of scans and the scan frequency was studied to distinguish the two heat accumulation effects (between pulses and between scans), which occur on different time-scales. A diagram to illustrate the boundaries between the three regimes of the formation of the MEZ as a function of feed rate and pulse frequency is proposed as a promising base for further studies and as a useful tool to optimize the processing parameters in practice.
Unique photoluminescence degradation/recovery phenomena in trivalent ion-activated phosphors
Authors: Sawada Kenji , Adachi Sadao
Published: September 2015

Photo-induced luminescence intensity degradation in red-emitting Tb3Ga5O12:Eu3+ (TGG:Eu3+) phosphor is observed and studied using x-ray diffraction measurement, photoluminescence (PL) analysis, PL excitation spectroscopy, and PL decay analysis. The red-emitting TGG:Eu3+ phosphor exhibits remarkable degradation in the PL intensity under weak UV light (λ < 350 nm) exposure in the seconds time scale. The PL degradation characteristics can be well expressed by the exponential formulation with respect to exposure time. Interestingly, the PL intensity recovers after a few minutes when the phosphor is stored in a dark room or exposed to the long-wavelength (λ > 350 nm) light. The luminescence decay dynamics measured by excitation at λex = 355 and 266 nm suggest that the present degradation/recovery processes are caused by the electron traps formed in the TGG:Eu3+ phosphor. The Tb3+ emission in TGG shows the essentially same degradation characteristics as those observed in the TGG:Eu3+ phosphor. The present luminescence degradation/recovery phenomena of the trivalent ions (4f → 4f transitions) may universally occur in various oxide phosphors such as TGG (Tb3+ emission) and CaTiO3:Eu3+.
Mechanical and thermal properties of γ-Mg2SiO4 under high temperature and high pressure conditions such as in mantle: A first principles study
Authors: Feng Xing , Xiao Jianwei , Melnik Roderick , Kawazoe Yoshiyuki , Wen Bin
Published: September 2015

γ-Mg2SiO4 is an important mineral in mantle, and our knowledge on its mechanical and thermal properties is critical for many areas of geological sciences. In this work, the crystal structure of γ-Mg2SiO4 under high temperature and high pressure conditions is optimized by using the GOMASC method, and the total energy, thermal expansion coefficients, and elastic constants at different temperature and pressure conditions are obtained. On the basis of phonon spectrum, group velocity, phase velocity, Grüneisen parameter, and thermal conductivity are calculated for γ-Mg2SiO4 under high temperature and high pressure conditions. These calculated results can provide an important reference for geological research.
Chiral cavity ring down polarimetry: Chirality and magnetometry measurements using signal reversals
Authors: Bougas Lykourgos , Sofikitis Dimitris , Katsoprinakis Georgios E. , Spiliotis Alexandros K. , Tzallas Paraskevas , Loppinet Benoit , Rakitzis T. Peter
Published: September 2015

We present the theory and experimental details for chiral-cavity-ring-down polarimetry and magnetometry, based on ring cavities supporting counterpropagating laser beams. The optical-rotation symmetry is broken by the presence of both chiral and Faraday birefringence, giving rise to signal reversals which allow rapid background subtractions. We present the measurement of the specific rotation at 800 nm of vapors of α-pinene, 2-butanol, and α-phellandrene, the measurement of optical rotation of sucrose solutions in a flow cell, the measurement of the Verdet constant of fused silica, and measurements and theoretical treatment of evanescent-wave optical rotation at a prism surface. Therefore, these signal-enhancing and signal-reversing methods open the way for ultrasensitive polarimetry measurements in gases, liquids and solids, and at surfaces.
Protein search for multiple targets on DNA
Authors: Lange Martin , Kochugaeva Maria , Kolomeisky Anatoly B.
Published: September 2015

Protein-DNA interactions are crucial for all biological processes. One of the most important fundamental aspects of these interactions is the process of protein searching and recognizing specific binding sites on DNA. A large number of experimental and theoretical investigations have been devoted to uncovering the molecular description of these phenomena, but many aspects of the mechanisms of protein search for the targets on DNA remain not well understood. One of the most intriguing problems is the role of multiple targets in protein search dynamics. Using a recently developed theoretical framework we analyze this question in detail. Our method is based on a discrete-state stochastic approach that takes into account most relevant physical-chemical processes and leads to fully analytical description of all dynamic properties. Specifically, systems with two and three targets have been explicitly investigated. It is found that multiple targets in most cases accelerate the search in comparison with a single target situation. However, the acceleration is not always proportional to the number of targets. Surprisingly, there are even situations when it takes longer to find one of the multiple targets in comparison with the single target. It depends on the spatial position of the targets, distances between them, average scanning lengths of protein molecules on DNA, and the total DNA lengths. Physical-chemical explanations of observed results are presented. Our predictions are compared with experimental observations as well as with results from a continuum theory for the protein search. Extensive Monte Carlo computer simulations fully support our theoretical calculations.
Electronic transport of titanate heterostructures and their potential as channels on (001) Si
Authors: Kornblum Lior , Jin Eric N. , Shoron Omor , Boucherit Mohamed , Rajan Siddharth , Ahn Charles H. , Walker Fred J.
Published: September 2015

Perovskite oxides and their heterostructures have demonstrated considerable potential for devices that require high carrier densities. These oxides are typically grown on ceramic substrates that suffer from low thermal conductivity, which limits performance under high currents, and from the limited size of substrates, which precludes large scale integration and processing. We address both of these hurdles by integrating oxide heterostructures with high carrier density 2D electron gases (2DEGs) directly on (001) Si. 2DEGs grown on Si show significant improvement of the high current performance over those grown on oxide substrates, a consequence of the higher thermal conductivity of the substrate. Hall analysis, transmission line measurements, and the conductance technique are employed for a detailed analysis of the carrier density, contact resistance, mobility, and electron drift velocities. Current densities of 10 A/cm are observed at room temperature with 2.9 × 1014 electrons/cm2 at a drift velocity exceeding 3.5 × 105 cm/s. These results highlight the promise of oxide 2DEGs integration on Si as channels for high electron density devices.
Note: Detector collimators for the nanoscale ordered materials diffractometer instrument at the Spallation Neutron Source
Authors: Tamalonis A. , Weber J. K. R. , Neuefeind J. C. , Carruth J. , Skinner L. B. , Alderman O. L. G. , Benmore C. J.
Published: September 2015

Five neutron collimator designs were constructed and tested at the nanoscale ordered materials diffractometer (NOMAD) instrument. Collimators were made from High Density PolyEthylene (HDPE) or 5% borated HDPE. In all cases, collimators improved the signal to background ratio and reduced detection of secondary scattering. In the Q-range 10-20 Å−1, signal to background ratio improved by factors of approximately 1.6 and 2.0 for 50 and 100 mm deep collimators, respectively. In the Q-range 40-50 Å−1, the improvement factors were 1.8 and 2.7. Secondary scattering as measured at Q ∼ 9.5 Å−1 was significantly decreased when the collimators were installed.
Spectroscopic investigations of band offsets of MgO|AlxGa1-xN epitaxial heterostructures with varying AlN content
Authors: Paisley Elizabeth A. , Brumbach Michael , Allerman Andrew A. , Atcitty Stanley , Baca Albert G. , Armstrong Andrew M. , Kaplar Robert J. , Ihlefeld Jon F.
Published: September 2015

Epitaxial (111) MgO films were prepared on (0001) AlxGa1−xN via molecular-beam epitaxy for x = 0 to x = 0.67. Valence band offsets of MgO to AlxGa1−xN were measured using X-ray photoelectron spectroscopy as 1.65 ± 0.07 eV, 1.36 ± 0.05 eV, and 1.05 ± 0.09 eV for x = 0, 0.28, and 0.67, respectively. This yielded conduction band offsets of 2.75 eV, 2.39 eV, and 1.63 eV for x = 0, 0.28, and 0.67, respectively. All band offsets measured between MgO and AlxGa1−xN provide a > 1 eV barrier height to the semiconductor.
A new venture in interdisciplinary student learning in a co-located health service
Authors: Powell Kathryn , Stocks Nigel , Laurence Caroline
Published: September 2015

Learning about interdisciplinary health approaches is important for students of health professions. Yet, interdisciplinary learning programs are sparse within primary health clinics. Larger health care complexes, such as superclinics in Australia, offer interdisciplinary learning opportunities for health, but also pose difficulties. This case study describes the introduction of an interdisciplinary student learning program in Adelaide, South Australia, over a 1-year period. The objectives of the program were for students to: (1) understand the range of patient needs in primary healthcare (PHC); (2) identify circumstances in which the involvement of another professional may benefit patients; and (3) learn more about team work. Despite barriers, the practice environment was found to be suitable for student learning. Program modifications were made in response to the need for scheduled time for clinic staff to work with students, non-simultaneous student placements, a need for a coordinator, the availability of discipline-specific supervision and the need to provide incentives for students to participate, particularly giving course credits or recognition. Embedding interdisciplinary programs in a clinic setting requires time and resources. The present case study demonstrates that larger PHC clinics have the potential to implement interdisciplinary learning programs based on an authentic learning approach.
Hospital employees’ perceptions of fairness and job satisfaction at a time of transformational change
Authors: Brandis Susan , Fisher Ron , McPhail Ruth , Rice John , Eljiz Kathy , Fitzgerald Anneke , Gapp Rod , Marshall Andrea
Published: September 2015

Objective This study examines the relationships between job satisfaction and organisational justice during a time of transformational change. Methods Data collection occurred immediately before a major regional hospital’s move to a greenfield site. Existing measures of job satisfaction and organisational justice were used. Data were analysed (n = 316) using descriptive, correlation and regression methods together with interactions between predictor variables. Results Correlation coefficients for satisfaction and organisational justice variables were high and significant at the P < 0.001 level. Results of a robust regression model (adjusted R2 = 0.568) showed all three components of organisational justice contributed significantly to employee job satisfaction. Interactions between the predictor variables showed that job satisfaction increased as the interactions between the predictor variables increased. Conclusions The finding that even at a time of transformational change staff perceptions of fair treatment will in the main result in high job satisfaction extends the literature in this area. In addition, it was found that increasing rewards for staff who perceive low levels of organisational justice does not increase satisfaction as much as for staff who perceive high levels of fairness. If people feel negative about their role, but feel they are well paid, they probably still have negative feelings overall. What is known about the topic? Despite much research highlighting the importance of job satisfaction and organisational justice in healthcare, no research has examined the influence of transformational change, such as a healthcare organisational relocation, on these factors. What does this paper add? The research adds to academic literature relating to job satisfaction and organisational justice. It highlights the importance of organisational justice in influencing the job satisfaction of staff. What are the implications for practitioners? Financial rewards do not necessarily motivate staff but low rewards do demotivate. Shortages of health professionals are often linked to a lack of job satisfaction, and recruitment and retention strategies are often based on salary.
Innovative medical devices and hospital decision making: a study comparing the views of hospital pharmacists and physicians
Authors: Billaux Mathilde , Borget Isabelle , Prognon Patrice , Pineau Judith , Martelli Nicolas
Published: September 2015

Objectives Many university hospitals have developed local health technology assessment processes to guide informed decisions about new medical devices. However, little is known about stakeholders’ perceptions and assessment of innovative devices. Herein, we investigated the perceptions regarding innovative medical devices of their chief users (physicians and surgeons), as well as those of hospital pharmacists, because they are responsible for the purchase and management of sterile medical devices. We noted the evaluation criteria used to assess and select new medical devices and suggestions for improving local health technology assessment processes indicated by the interviewees. Methods We randomly selected 18 physicians and surgeons (nine each) and 18 hospital pharmacists from 18 French university hospitals. Semistructured interviews were conducted between October 2012 and August 2013. Responses were coded separately by two researchers. Results Physicians and surgeons frequently described innovative medical devices as ‘new’, ‘safe’ and ‘effective’, whereas hospital pharmacists focused more on economic considerations and considered real innovative devices to be those for which no equivalent could be found on the market. No significant difference in evaluation criteria was found between these groups of professionals. Finally, hospital pharmacists considered the management of conflicts of interests in local health technology assessment processes to be an issue, whereas physicians and surgeons did not. Conclusions The present study highlights differences in perceptions related to professional affiliation. The findings suggest several ways in which current practices for local health technology assessment in French university hospitals could be improved and studied. What is known about the topic? Hospitals are faced with ever-growing demands for innovative and costly medical devices. To help hospital management deal with technology acquisition issues, hospital-based health technology assessment has been developed to support decisions. However, little is known about the different perceptions of innovative medical devices among practitioners and how different perceptions may affect decision making. What does this paper add? This paper compares and understands the perceptions of two groups of health professionals concerning innovative devices in the university hospital environment. What are the implications for practitioners? Such a comparison of viewpoints could facilitate improvements in current practices and decision-making processes in local health technology assessment for these medical products.