bluuebunny/crossref_metadata_2025 huggingface dataset:
Convective intensity, vertical precipitation structures, and microphysics of two contrasting convective regimes during the 2008 TiMREX
Authors: Xu Weixin , Zipser Edward J.
Published: April 2015

This study investigates the convective/microphysical properties and precipitation structures of seven rainfall events in southwest Taiwan during the 2008 Terrain‐influenced Monsoon Rainfall Experiment (TiMREX). TiMREX heavy rainfall events (>50 mm d−1) are characterized by upstream low‐level jets, unstable upstream conditions, and a nearly moist neutral stratification within the heavy rain region. Three heavy rainfall events (2, 5, and 16 June) have only weak to moderate convection and little lightning; e.g., less than 10% of their rainfall is associated with intense convective cells (maximum 40 dBZ height > 8 km). Polarimetric radar measurements indicate that large precipitation‐size ice particles well above the freezing level (5 km) are rare in these events. Their vertical profiles of radar reflectivity (VPRR) decrease rapidly above the 0°C level but increase downward below that level. These VPRRs are believed to be associated with weak updrafts and active warm‐rain collision and coalescence processes at low levels with raindrops falling through the updraft. In contrast, the 14 June heavy rainfall event is more intense, is ice‐based, and exhibits continental characteristics; e.g., 60% of its rainfall is contributed by active thunderstorms (>10 flashes min−1). This and other intense storms (26 May and 13 June) have robust lightning (>500 strikes h−1) and pronounced radar reflectivity in the mixed‐phase region, indicating strong updrafts and vigorous ice‐based processes. Significant amounts of large graupel/small hail are present in the mixed‐phase region of these events. Furthermore, their VPRRs decrease or stay constant downward below the freezing level.
A hybrid wavelet analysis–cloud model data‐extending approach for meteorologic and hydrologic time series
Authors: Wang Dong , Ding Hao , Singh Vijay P. , Shang Xiaosan , Liu Dengfeng , Wang Yuankun , Zeng Xiankui , Wu Jichun , Wang Lachun , Zou Xinqing
Published: April 2015

For scientific and sustainable management of water resources, hydrologic and meteorologic data series need to be often extended. This paper proposes a hybrid approach, named WA‐CM (wavelet analysis–cloud model), for data series extension. Wavelet analysis has time‐frequency localization features, known as “mathematics microscope,” that can decompose and reconstruct hydrologic and meteorologic series by wavelet transform. The cloud model is a mathematical representation of fuzziness and randomness and has strong robustness for uncertain data. The WA‐CM approach first employs the wavelet transform to decompose the measured nonstationary series and then uses the cloud model to develop an extension model for each decomposition layer series. The final extension is obtained by summing the results of extension of each layer. Two kinds of meteorologic and hydrologic data sets with different characteristics and different influence of human activity from six (three pairs) representative stations are used to illustrate the WA‐CM approach. The approach is also compared with four other methods, which are conventional correlation extension method, Kendall‐Theil robust line method, artificial neural network method (back propagation, multilayer perceptron, and radial basis function), and single cloud model method. To evaluate the model performance completely and thoroughly, five measures are used, which are relative error, mean relative error, standard deviation of relative error, root mean square error, and Thiel inequality coefficient. Results show that the WA‐CM approach is effective, feasible, and accurate and is found to be better than other four methods compared. The theory employed and the approach developed here can be applied to extension of data in other areas as well.
Light‐Induced Switching of Tunable Single‐Molecule Junctions
Authors: Sendler Torsten , Luka‐Guth Katharina , Wieser Matthias , Lokamani  , Wolf Jannic , Helm Manfred , Gemming Sibylle , Kerbusch Jochen , Scheer Elke , Huhn Thomas , Erbe Artur
Published: April 2015

A major goal of molecular electronics is the development and implementation of devices such as single‐molecular switches. Here, measurements are presented that show the controlled in situ switching of diarylethene molecules from their nonconductive to conductive state in contact to gold nanoelectrodes via controlled light irradiation. Both the conductance and the quantum yield for switching of these molecules are within a range making the molecules suitable for actual devices. The conductance of the molecular junctions in the opened and closed states is characterized and the molecular level E
0, which dominates the current transport in the closed state, and its level broadening Γ are identified. The obtained results show a clear light‐induced ring forming isomerization of the single‐molecule junctions. Electron withdrawing side‐groups lead to a reduction of conductance, but do not influence the efficiency of the switching mechanism. Quantum chemical calculations of the light‐induced switching processes correlate these observations with the fundamentally different low‐lying electronic states of the opened and closed forms and their comparably small modification by electron‐withdrawing substituents. This full characterization of a molecular switch operated in a molecular junction is an important step toward the development of real molecular electronics devices.
Ein praktikables räumliches Maß für Effekte statischer Elektronenkorrelation und deren Visualisierung
Authors: Grimme Stefan , Hansen Andreas
Published: April 2015

Die Einbeziehung von dynamischer und statischer Elektronenkorrelation (SEK) ist unerlässlich für hochgenaue quantenchemische (QC) Berechnungen, wobei die SEK besonders schwierig zu beschreiben ist. Daher ist ein qualitatives Verständnis wichtig, um die Anwendbarkeit von approximativen QC‐Methoden zu beurteilen. Bereits vorhandenen SEK‐Diagnostiken fehlt jedoch die wichtige Information, wo in einem Molekül SEK‐Effekte auftreten. Wir stellen ein Analysewerkzeug vor, welches auf einer mit gebrochenzahlig besetzten Orbitalen gewichteten Elektronendichte (ρFOD, “fractional occupation density”) basiert und in 3D mit einem vordefinierten Konturwert als Isofläche dargestellt wird. Dieses Skalarfeld wird aus einer Dichtefunktionaltheorie(DFT)‐Rechnung mit einer festen elektronischen Temperatur (z. B. TPSS mit 5000 K) erhalten. FOD‐Visualisierungen zeigen nur die Beiträge “heißer” (stark korrelierter) Elektronen. Wir diskutieren FOD‐Abbildungen für eine breite Palette von typischen chemischen Systemen, angefangen von kleinen Molekülen bis hin zu großen, konjugierten Molekülen mit Polyradikalcharakter. Durch räumliche Integration der ρFOD erhält man eine Maßzahl, welche zur weiteren Quantifizierung der SEK benutzt werden kann.
Responsive Inverse Opal Hydrogels for the Sensing of Macromolecules
Authors: Couturier Jean‐Philippe , Sütterlin Martin , Laschewsky André , Hettrich Cornelia , Wischerhoff Erik
Published: April 2015

Dual responsive inverse opal hydrogels were designed as autonomous sensor systems for (bio)macromolecules, exploiting the analyte‐induced modulation of the opal’s structural color. The systems that are based on oligo(ethylene glycol) macromonomers additionally incorporate comonomers with various recognition units. They combine a coil‐to‐globule collapse transition of the LCST type with sensitivity of the transition temperature toward molecular recognition processes. This enables the specific detection of macromolecular analytes, such as glycopolymers and proteins, by simple optical methods. While the inverse opal structure assists the effective diffusion even of large analytes into the photonic crystal, the stimulus responsiveness gives rise to strong shifts of the optical Bragg peak of more than 100 nm upon analyte binding at a given temperature. The systems’ design provides a versatile platform for the development of easy‐to‐use, fast, and low‐cost sensors for pathogens.
A Practicable Real‐Space Measure and Visualization of Static Electron‐Correlation Effects
Authors: Grimme Stefan , Hansen Andreas
Published: April 2015

The inclusion of dynamical and static electron correlation (SEC) is mandatory for accurate quantum chemistry (QC). SEC is particularly difficult to calculate and hence a qualitative understanding is important to judge the applicability of approximate QC methods. Existing scalar SEC diagnostics, however, lack the important information where the SEC effects occur in a molecule. We introduce an analysis tool based on a fractional occupation number weighted electron density (ρFOD) that is plotted in 3D for a pre‐defined contour surface value. The scalar field is obtained by finite‐temperature DFT calculations with pre‐defined electronic temperature (e.g. TPSS at 5000 K). FOD plots only show the contribution of the “hot” (strongly correlated) electrons. We discuss illustrative plots for a broad range of chemical systems from small molecules to large conjugated molecules with polyradicaloid character. Spatial integration yields a single number which can be used to globally quantify SEC.
Development of a nanocomposite of polypropylene with biocide action from silver nanoparticles
Authors: Oliani Washington Luiz , Parra Duclerc Fernandes , Lima Luis Filipe Carvalho Pedroso , Lincopan Nilton , Lugao Ademar Benevolo
Published: April 2015

This article presents the production of films based on blends of polypropylene (PP) and modified PP with the insertion of silver nanoparticles (AgNPs) produced to generate a bactericidal effect. The 50/50 blend of PP and PP modified by irradiation in acetylene at a dose of 12.5 kGy was processed in a twin‐screw extruder. The addition of AgNPs in poly(N‐vinyl‐2‐pyrrolidone) (PVP) solution was performed during processing in the extruder. The material was characterized by ultraviolet–visible spectroscopy, scanning electron microscopy, energy‐dispersive spectroscopy, transmission electron microscopy, cytotoxicity assay, and a reduction in colony‐forming units. The PP–PVP1% AgNP film showed silver particles in the nanoscale, presented no cytotoxicity for mammalian cells, and presented antimicrobial effects against Gram‐negativeEscherichia coliand Gram‐positiveStaphylococcus aureusbacteria. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2015,132, 42218.
Effects of compatibilizer, compounding method, extrusion parameters, and nanofiller loading in clay‐reinforced recycled HDPE/PET nanocomposites
Authors: Chen Ruey Shan , Ahmad Sahrim , Gan Sinyee , Ab Ghani Mohd Hafizuddin , Salleh Mohd Nazry
Published: April 2015

Nanocomposites based on recycled high density polyethylene (rHDPE), recycled polyethylene terephthalate (rPET), and organoclay (C10A) were made using twin screw extruder followed by hot pressing. The independent effects of polymer/clay compatibility, preparation method, extrusion parameters, and clay loadings were investigated. Ethylene‐glycidyl methacrylate could effectively improve the compatibilization of immiscible rHDPE/rPET blend with clay, which confirmed by the good polymers‐clay adherence and domain size reduction obtained in scanning electron microscopy images. Although intercalated structures were observed in the composites made by one‐step compounding, in the composites prepared by two‐step extrusion method, enhanced dispersion of clay in polymer blend was found from X‐ray diffraction results. Higher extrusion temperature and intermediate speed of rotation (90 rpm) appeared to increase the mechanical properties due to improvement of nanofiller dispersion in matrix. Results showed that the stiffness increased whereas tensile and impact strength decreased with clay content. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015, 132, 42287.
Chemodiversity of Volatile Oils in Thapsia garganica L. (Apiaceae)
Authors: Hassen Imed , M'Rabet Yassine , Belgacem Chaouki , Kesraoui Ons , Casabianca Hervé , Hosni Karim
Published: April 2015

The chemical composition of the volatile oils obtained from the roots, leaves, flowers, and stems of Thapsia garganica of Tunisian origin was investigated by GC‐FID and GC/MS analyses. Sesquiterpene hydrocarbons and oxygenated monoterpenes were predominant in the oils of all plant parts. Bicyclogermacrene (21.59–35.09%) was the main component in the former compound class, whereas geranial (3.31–14.84%) and linalool (0.81–10.9%) were the most prominent ones in the latter compound class. Principal‐component (PCA) and hierarchical‐cluster (HCA) analyses revealed some common constituents, but also significant variability amongst the oils of the different plant parts. This organ‐specific oil composition was discussed in relation to their biological and ecological functions. For the evaluation of the intraspecific chemical variability in T. garganica, the composition of the flower volatile oils from four wild populations was investigated. Bicyclogermacrene, linalool, and geranial were predominant in the oils of three populations, whereas epicubenol, β‐sesquiphellandrene, and cadina‐1,4‐diene were the most prominent components of the oil of one population. PCA and HCA allowed the separation of the flower oils into three distinct groups, however, no relationship was found between the volatile‐oil composition and the geographical distribution and pedoclimatic conditions of the studied populations.
Bis‐ and Tetrakis(carboxylato)platinum(IV) Complexes with Mixed Axial Ligands – Synthesis, Characterization, and Cytotoxicity
Authors: Hoffmeister Björn R. , Hejl Michaela , Adib‐Razavi Mahsa S. , Jakupec Michael A. , Galanski Mathea Sophia , Keppler Bernhard K.
Published: April 2015

A series of twelve novel diamminetetrakis(carboxylato)platinum(IV) and 18 novel bis(carboxylato)dichlorido(ethane‐1,2‐diamine)platinum(IV) complexes with mixed axial carboxylato ligands was synthesized and characterized by multinuclear 1H‐, 13C‐, 15N‐, and 195Pt‐NMR spectroscopy. Their cytotoxic potential was evaluated (by MTT assay) against three human cancer cell lines derived from ovarian teratocarcinoma (CH1/PA‐1), lung (A549), and colon carcinoma (SW480). In the cisplatin‐sensitive CH1/PA‐1 cancer cell line, diamminetetrakis(carboxylato)platinum(IV) complexes showed IC50 values in the low micromolar range, whereas, for the most lipophilic compounds of the bis(carboxylato)dichlorido(ethane‐1,2‐diamine)platinum(IV) series, IC50 values in the nanomolar range were found.
Restoring Histone Deacetylase Activity by Waste Product Release. A View from Molecular Mechanics Simulations with Mammalian HDAC8
Authors: Pietra Francesco
Published: April 2015

HDAC8 is a ZnII‐based, single‐peptide mammalian histone deacetylase that is localized mainly in the cytoskeleton of smooth muscle cells, thus regulating muscle contractility. HDACs are also widely involved in cellular processes, ranging from cell differentiation to proliferation, senescence, and apoptosis; in particular, protecting a telomerase activator from ubiquitin‐mediated degradation. How HDACs can eliminate the hydrolytic reaction products, in order that the process of deacetylation of the acetyllysine moiety of histones can take place again, has long been debated in the scientific literature, without reaching any firm conclusion, however. This question is the subject of the present work, carried out along a theoretical line that is capable of describing the whole pathway followed by the acetate product (ACT). A model was built here on the crystal data for the Y306F‐mutated HDAC8 complex with a diacetylated peptide of the p53‐tumor‐suppressor class. That was followed by manually hydrolyzing the acetylated moiety bound to ZnII and discharging the monoacetylated peptide product (MAP). The latter was replaced by a H2O molecule bound to ZnII, while ACT was left free in the reaction cage. This ZnII cluster was DFT‐parameterized for the ff99SB force field without any further bias. As the result of random‐acceleration molecular dynamics (RAMD) simulations, egress of ACT from the reaction cage toward the aqueous environment can follow three pathways. Two of them utilize the channel for peptide (or histone) uptake and are preferred, if ACT leaves the reaction center before MAP (or the deacetylated histone). The third pathway, developing along the internal channel, is available to ACT even if MAP is still in place.
Radio‐modifying potential of Saraca indica against ionizing radiation: an in vitro study using Chinese hamster lung fibroblast (V79) cells
Authors: Das Shubhankar , Kumar Rishikesh , Rao Bola Sadashiva Satish
Published: April 2015

This study demonstrated the radioprotective efficacy of extracts prepared from stem bark of Saraca indica (SI) against X‐rays induced cellular damage, which was evaluated by a battery of cytotoxicity, genotoxicity, apoptotic, and biochemical assays using Chinese hamster fibroblast (V79) cells. Cell viability and surviving fraction were increased significantly when V79 cells were preconditioned with optimal concentration of hydroalcoholic extract (HE; 50 μg/mL) of SI for 2 h prior exposure to X‐rays. Radiation induced cellular damage was correlated with a significant elevation in intracellular ROS and increased mitochondrial depolarization and loss of intracellular antioxidant enzymes. However, cells preconditioned with 50 μg/mL of HE reversed this effect. Pretreatment of HE resulted in inhibition of radiation induced GSH, GST, SOD, catalase levels, and lipid peroxidation to that of radiation‐alone treated group. Also, a significant decrease in radiation induced DNA damage, apoptotic and necrotic cell death was observed in case of cells preconditioned with HE. Supporting to this HPLC analysis indicated the presence of ellagic acid as one of the major phytochemical present in HE. Thus, the maintenance of cellular redox status by pretreatment with HE, conferred protection of cellular DNA, oxidative stress by neutralizing free radicals generated by the cellular irradiation and resulted in increased in cell survival may be attributed to the presence of ellagic acid indicating SI's radioprotective potential.
Influence of vascular endothelial growth factor and Cysteamine on in vitro bovine oocyte maturation and subsequent embryo development
Authors: Anchordoquy Juan Mateo , Anchordoquy Juan Patricio , Testa Juan Alberto , Sirini Matías Ángel , Furnus Cecilia C.
Published: April 2015

The objective of this study was to investigate the effect of VEGF and Cysteamine during in vitro maturation (IVM) of bovine oocytes on GSH content and developmental competence. For this purpose, experiments were designed to evaluate the effect of 0, 100, 300, and 500 ng/mL VEGF in IVM medium on: GSH content in oocytes and cumulus cells (Exp. 1) and subsequent embryo development (Exp. 2). Also, influence of adding 500 ng/mL VEGF and 100 μM Cysteamine to IVM medium on GSH content in oocytes and cumulus cells (Exp. 3) and oocyte developmental capacity (Exp. 4) were evaluated. Oocytes were matured in: a) Control; b) VEGF 0–3 h; c) Cysteamine 4–24 h; d) VEGF 0–3 h + Cysteamine 4–24 h; and e) VEGF + Cysteamine 24 h. The results showed that: i) VEGF did not alter GSH content in oocytes and cumulus cells; (ii) supplementation of 300 and 500 ng/mL VEGF increased blastocyst yield; (iii) the presence of VEGF + Cysteamine simultaneously during 24 h improved GSH content but not embryo development; and (iv) the presence of VEGF during the first 3 h + Cysteamine from 4 to 24 h increased GSH concentrations and subsequent embryo development. In conclusion, the addition of VEGF and Cysteamine in two sequential steps to maturation medium result in an improvement of cytoplasmic maturation, with a positive impact on oocyte developmental capacity by increasing the efficiency of in vitro blastocyst production. However, the effect was detrimental when both VEGF and Cysteamine were present during 24 of IVM.
Synthesis of a Fe–Ni Alloy on a Ceria Support as a Noble‐Metal‐Free Catalyst for Hydrogen Production from Chemical Hydrogen Storage Materials
Authors: Mori Kohsuke , Taga Tomohisa , Yamashita Hiromi
Published: April 2015

The front cover artwork for Issue 08/2015 is provided by the research group of Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University (Japan). The image shows hydrogen production from an aqueous solution of ammonia–borane (NH3–BH3, AB) by bimetallic Fe–Ni nanoparticles supported on CeO2. See the Full Paper itself at http://dx.doi.org/10.1002/cctc.201500101.
Hybrids from Farnesylthiosalicylic Acid and Hydroxamic Acid as Dual Ras‐Related Signaling and Histone Deacetylase (HDAC) Inhibitors: Design, Synthesis and Biological Evaluation
Authors: Ling Yong , Wang Xuemin , Wang Chenniu , Xu Chenjun , Zhang Wei , Zhang Yihua , Zhang Yanan
Published: April 2015

A novel series of hybrids was designed and synthesized by combining key elements from farnesylthiosalicylic acid (FTS) and hydroxamic acid. Several 3,7,11‐trimethyldodeca‐2,6,10‐trien‐1‐yl) thio)benzamide derivatives, particularly those with branched and linear aliphatic linkers between the hydroxamic zinc binding group (ZBG) and the benzamide core, not only displayed significant antitumor activities against six human cancer cells but also exhibited histone deacetylase (HDAC) inhibitory effects in vitro. Among them, N‐(4‐(hydroxyamino)‐4‐oxobutyl)‐2‐(((2E,6E)‐3,7,11‐trimethyldodeca‐2,6, 10‐trien‐1‐yl)thio)benzamide (8 d) was the most potent, with IC50 values of 4.9–7.6 μM; these activities are eight‐ to sixteen‐fold more potent than FTS and comparable to that of suberoylanilide hydroxamic acid (SAHA). Derivative 8 d induced cell cycle arrest in the G0/G1 phase, inhibited the acetylation of histone H3 and α‐tubulin, and blocked Ras‐related signaling pathways in a dose‐dependent manner. The improved tumor growth inhibition and cell‐cycle arrest in vitro might result from the dual inhibition. These findings suggest dual inhibitors of Ras‐related signaling pathway and HDAC hold promise as therapeutic agents for the treatment of cancer.
Synthesis and Pharmacological Evaluation of α4β2 Nicotinic Ligands with a 3‐Fluoropyrrolidine Nucleus
Authors: Tamborini Lucia , Pinto Andrea , Ettari Roberta , Gotti Cecilia , Fasoli Francesca , Conti Paola , De Micheli Carlo
Published: April 2015

Nicotinic acetylcholine receptors (nAChRs) play an important role in many central nervous system disorders such as Alzheimer’s and Parkinson’s diseases, schizophrenia, and mood disorders. The α4β2 subtype has emerged as an important target for the early diagnosis and amelioration of Alzheimer’s disease symptoms. Herein we report a new class of α4β2 receptor ligands characterized by a basic pyrrolidine nucleus, the basicity of which was properly decreased through the insertion of a fluorine atom at the 3‐position, and a pyridine ring carrying at the 3‐position substituents known to positively affect affinity and selectivity toward the α4β2 subtype. Derivatives 3‐(((2S,4R)‐4‐fluoropyrrolidin‐2‐yl)methoxy)‐5‐(phenylethynyl)pyridine (11) and 3‐((4‐fluorophenyl)ethynyl)‐5‐(((2S,4R)‐4‐fluoropyrrolidin‐2‐yl)methoxy)pyridine (12) were found to be the most promising ligands identified in this study, showing good affinity and selectivity for the α4β2 subtype and physicochemical properties predictive of a relevant central nervous system penetration.
Synthesis and Spectral Characteristics of Novel Fluorescent Dyes Based on Pyrimido[4,5‐d] [1,2,4]triazolo[4,3‐a]pyrimidine
Authors: Mohadeszadeh Manijeh , Rahimizadeh Mohammad , Eshghi Hossein , Shiri Ali , Gholizadeh Mostafa , Shams Alireza
Published: April 2015

Different derivatives of a novel heterocyclic system, i.e., pyrimido[4,5‐d] [1,2,4]triazolo[4,3‐a]pyrimidine, are synthesized in moderate‐to‐good yields. These compounds exhibit excellent photochromism upon photoirradiation. The photophysical characterizations of these new compounds were evaluated by UV/VIS absorption and fluorescence emission studies. The emission spectra in various solvents are also presented and discussed. The changes are due to the intramolecular H‐bonding of pyrimido‐triazolo‐pyrimidine with H2O, and photoinduced electron and general solvent effect. These compounds display high fluorescence quantum yields and are reported as new fluorophores.
Stereoselective Total Synthesis of Crassalactone A, a Natural Cytotoxic Styryl Lactone
Authors: Raghavendar Reddy Parigi , Das Biswanath
Published: April 2015

A stereoselective total synthesis of a naturally occurring cytotoxic styryl lactone, crassalactone A (1), has been accomplished. The synthesis involves (−)‐diisopropyl D‐tartrate as the starting material, and the stereoselective additions of Grignard reagent and MeNO2 to two chiral aldehyde intermediates as the key steps.
Steroidal Alkaloids from Veratrum maackiiRegel with Genotoxicity on Brain‐Cell DNA in Mice
Authors: Cong Yue , Zhu Hua‐Lan , Zhang Qing‐Chun , Li Lin , Li Hai‐Yan , Wang Xian‐You , Guo Jing‐Gong
Published: April 2015

Two new steroidal alkaloids, 23‐methoxycyclopamine 3‐O‐β‐D‐glucopyranoside (1) and isoecliptalbine (2), were isolated from the root and rhizoma of Veratrum maackii Regel, together with five known compounds, i.e., verussurine (3), verabenzoamine (4), verazine (5), isoverazine (6), and verazinine (7). Their structures were established by extensive analysis of spectroscopic data, as well as by comparison with literature data. Compounds 1–7 could cause DNA damage in the cerebellum and cerebral cortex of mice in a dose‐dependent manner by using single‐cell gel electrophoresis (comet assay).
The functional‐cognitive meta‐theoretical framework: Reflections, possible clarifications and how to move forward
Authors: Barnes‐Holmes Dermot , Hussey Ian
Published: April 2015

The functional‐cognitive meta‐theoretical framework has been offered as a conceptual basis for facilitating greater communication and cooperation between the functional/behavioural and cognitive traditions within psychology, thus leading to benefits for both scientific communities. The current article is written from the perspective of two functional researchers, who are also proponents of the functional‐cognitive framework, and attended the “Building Bridges between the Functional and Cognitive Traditions” meeting at Ghent University in the summer of 2014. The article commences with a brief summary of the functional approach to theory, followed by our reflections upon the functional‐cognitive framework in light of that meeting. In doing so, we offer three ways in which the framework could be clarified: (a) effective communication between the two traditions is likely to be found at the level of behavioural observations rather than effects or theory, (b) not all behavioural observations will be deemed to be of mutual interest to both traditions, and (c) observations of mutual interest will be those that serve to elaborate and extend existing theorising in the functional and/or cognitive traditions. The article concludes with a summary of what we perceive to be the strengths and weaknesses of the framework, and a suggestion that there is a need to determine if the framework is meta‐theoretical or is in fact a third theoretical approach to doing psychological science.
Estimating Health Demand for an Aging Population: A Flexible and Robust Bayesian Joint Model
Authors: Mukherji Arnab , Roychoudhury Satrajit , Ghosh Pulak , Brown Sarah
Published: April 2015

We analyse two frequently used measures of the demand for health—hospital visits and out‐of‐pocket health care expenditure—which have been analysed separately in the existing literature. Given that these two measures of health demand are highly likely to be closely correlated, we propose a framework to jointly model hospital visits and out‐of‐pocket medical expenditure, which allows for the presence of nonlinear effects of covariates using splines to capture the effects of aging on health demand. The findings from our empirical analysis of the US Health and Retirement Survey indicate that the demand for health varies with age. © 2015 The Authors. Journal of Applied Econometrics published by John Wiley & Sons Ltd.
The surfactant dipalmitoylphophatidylcholine modifies acute responses in alveolar carcinoma cells in response to low‐dose silver nanoparticle exposure
Authors: Murphy A. , Sheehy K. , Casey A. , Chambers G.
Published: April 2015

Nanotechnology is a rapidly growing field with silver nanoparticles (AgNP) in particular utilized in a wide variety of consumer products. This has presented a number of concerns relating to exposure and the associated toxicity to humans and the environment. As inhalation is the most common exposure route, this study investigates the potential toxicity of AgNP to A549 alveolar epithelial carcinoma cells and the influence of a major component of lung surfactant dipalmitoylphosphatidylcholine (DPPC) on toxicity. It was illustrated that exposure to AgNP generated low levels of oxidative stress and a reduction in cell viability. While DPPC produced no significant effect on viability studies its presence resulted in increased reactive oxygen species formation. DPPC also significantly modified the inflammatory response generated by AgNP exposure. These findings suggest a possible interaction between AgNP and DPPC causing particles to become more reactive, thus increasing oxidative insult and inflammatory response within A549 cells. Copyright © 2015 John Wiley & Sons, Ltd.
Efficient parametrization of complex molecule–surface force fields
Authors: Gao David Z. , Federici Canova Filippo , Watkins Matthew B. , Shluger Alexander L.
Published: April 2015

We present an efficient scheme for parametrizing complex molecule–surface force fields from ab initio data. The cost of producing a sufficient fitting library is mitigated using a 2D periodic embedded slab model made possible by the quantum mechanics/molecular mechanics scheme in CP2K. These results were then used in conjunction with genetic algorithm (GA) methods to optimize the large parameter sets needed to describe such systems. The derived potentials are able to well reproduce adsorption geometries and adsorption energies calculated using density functional theory. Finally, we discuss the challenges in creating a sufficient fitting library, determining whether or not the GA optimization has completed, and the transferability of such force fields to similar molecules. © 2015 Wiley Periodicals, Inc.
Characterization of Epstein–Barr virus strains and LMP1‐deletion variants in Portugal
Authors: Neves Marco , Marinho‐Dias Joana , Ribeiro Joana , Esteves Marlene , Maltez Elsa , Baldaque Inês , Breda Eduardo , Monteiro Eurico , Medeiros Rui , Sousa Hugo
Published: April 2015

Variations in the genome sequence of Epstein–Barr Virus (EBV) are thought to lead to differential interaction with host cells, immune evasion, and transformation. The discussion regarding EBV strains as having a geographic or disease‐association has been increasing and the majority of studies are performed in Asiatic populations.

We developed a case‐control study with 139 individuals, including 96 subjects with different malignancies and 43 healthy individuals, from the North region of Portugal. We have used PCR protocols for the characterization of EBV strains (type A or B) based on EBNA3C genome variation and for the LMP1 30bp‐deletion variants (wt‐LMP1 or del‐LMP1).

Our study showed that type A is the most prevalent in our population (100% of healthy controls, 96.9% of aHSCT patients, 90.8% of HNSCC patients, and 94.9% of NPC patients) and that type B was significantly associated with NPC (P = 0.019; RR = 8.90). Regarding the LMP1 30bp‐deletion, we found a similar distribution of both wt‐ and del‐LMP1 variants in controls and dispare results in cases: del‐LMP1 was more frequent in aHSCT and HNSCC patients (64.7% and 63.2%, respectively) and wt‐LMP1 in NPC patients (100%). In fact, the study reveals that wt‐LPM1 was significantly associated with NPC (P < 0.001; RR = 18.4).

Hence, our study showed that EBV type B and wt‐LMP1 variant seem to be associated with NPC in our population, with a clear disease‐association for wt‐LMP1. These results contribute for the knowledge of EBV genetic diversity among Caucasian populations. J. Med. Virol. 87:1382–1388, 2015. © 2015 Wiley Periodicals, Inc.
The lactate receptor, G‐protein‐coupled receptor 81/hydroxycarboxylic acid receptor 1: Expression and action in brain
Authors: Morland Cecilie , Lauritzen Knut Husø , Puchades Maja , Holm‐Hansen Signe , Andersson Krister , Gjedde Albert , Attramadal Håvard , Storm‐Mathisen Jon , Bergersen Linda Hildegard
Published: April 2015

We have proposed that lactate is a “volume transmitter” in the brain and underpinned this by showing that the lactate receptor, G‐protein‐coupled receptor 81 (GPR81, also known as HCA1 or HCAR1), which promotes lipid storage in adipocytes, is also active in the mammalian brain. This includes the cerebral neocortex and the hippocampus, where it can be stimulated by physiological concentrations of lactate and by the HCAR1 agonist 3,5‐dihydroxybenzoate to reduce cAMP levels. Cerebral HCAR1 is concentrated on the postsynaptic membranes of excitatory synapses and also is enriched at the blood–brain barrier. In synaptic spines and in adipocytes, HCAR1 immunoreactivity is also located on subplasmalemmal vesicular organelles, suggesting trafficking to and from the plasma membrane. Through activation of HCAR1, lactate can act as a volume transmitter that links neuronal activity, cerebral blood flow, energy metabolism, and energy substrate availability, including a glucose‐ and glycogen‐saving response. HCAR1 may contribute to optimizing the cAMP concentration. For instance, in the prefrontal cortex, excessively high cAMP levels are implicated in impaired cognition in old age, fatigue, stress, and schizophrenia and in the deposition of phosphorylated tau protein in Alzheimer's disease. HCAR1 could serve to ameliorate these conditions and might also act through downstream mechanisms other than cAMP. Lactate exits cells through monocarboxylate transporters in an equilibrating manner and through astrocyte anion channels activated by depolarization. In addition to locally produced lactate, lactate produced by exercising muscle as well as exogenous HCAR1 agonists, e.g., from fruits and berries, might activate the receptor on cerebral blood vessels and brain cells. © 2015 Wiley Periodicals, Inc.
Transient Chemical Oscillations in the 4‐(N,N‐Dimethylamino) Benzoic Acid–Bromate Reaction
Authors: Bell Jeffrey G. , Wang Jichang
Published: April 2015

The bromination and oxidation of 4‐(N,N‐dimethylamino) benzoic acid (DMABA) by acidic bromate was investigated in a batch reactor through following their redox potential and UV/vis absorption spectra, in which transient oscillations with a long induction time were observed. Different from most of the bromate‐aromatic compound oscillators reported earlier, the addition of metal catalysts such as manganese, cerium, and ferroin does not significantly affect the nonlinear phenomena, but the induction time could be greatly shortened by adding bromide ions as a starting reagent. The reaction between bromine and DMABA was identified through 1H NMR spectroscopy to form 3‐bromo‐4‐(N,N‐dimethylamino) benzoic acid. The compound 3‐bromo‐DMABA was also found to occur relatively early during the bromate‐DMABA reaction and was determined to be a major component prior to the onset of oscillations. Periodic evolution of 3‐bromo‐4‐(N,N‐dimethylamino) benzoic acid has been detected with a UV/vis spectrophotometer.
Pseudoexon activation increases phenotype severity in a Becker muscular dystrophy patient
Authors: Greer Kane , Mizzi Kayla , Rice Emily , Kuster Lukas , Barrero Roberto A. , Bellgard Matthew I. , Lynch Bryan J. , Foley Aileen Reghan , O Rathallaigh Eoin , Wilton Steve D. , Fletcher Sue
Published: April 2015

We report a dystrophinopathy patient with an in‐frame deletion of DMD exons 45–47, and therefore a genetic diagnosis of Becker muscular dystrophy, who presented with a more severe than expected phenotype. Analysis of the patient DMD mRNA revealed an 82 bp pseudoexon, derived from intron 44, that disrupts the reading frame and is expected to yield a nonfunctional dystrophin. Since the sequence of the pseudoexon and canonical splice sites does not differ from the reference sequence, we concluded that the genomic rearrangement promoted recognition of the pseudoexon, causing a severe dystrophic phenotype. We characterized the deletion breakpoints and identified motifs that might influence selection of the pseudoexon. We concluded that the donor splice site was strengthened by juxtaposition of intron 47, and loss of intron 44 silencer elements, normally located downstream of the pseudoexon donor splice site, further enhanced pseudoexon selection and inclusion in the DMD transcript in this patient.
A Study on a Prepolymerization Process of Aromatic‐Contained Polyamide Copolymers PA(66‐co‐6T) via One‐Step Polycondensation
Authors: Zhang Cai‐Liang , Wan Li , Gu Xue‐Ping , Feng Lian‐Fang
Published: April 2015

A facile one‐step polycondensation approach to prepare a prepolymer of aromatic‐contained polyamide using terephthalic acid (PTA), adipic acid (ADA), hexamethylenediamine (HMDA) as raw materials was explored systematically. The prepolymerization process was divided into four stages: formation of nylon salt, temperature rising, polycondensation, and venting. In the first stage, PTA and ADA react completely with HMDA to form salts in 40 min at 50 °C. The system is then heated up. The salts do not react until the temperature reaches 200 °C, irrespective of the heating rate. After the temperature is above 200 °C, the polymerization degree of the prepolymer increases with increasing temperature and/or increasing time. In the venting stage, the polycondensation reaction continues to proceed. After 40% of the total amount of water is removed, the molecular weight of the prepolyamide increases dramatically and even far exceeds that of the polycondensation stage. Moreover, a longer venting time or a lower pressure drop rate is beneficial for the polycondensation of nylon salts. GPC, FTIR, and NMR analyses show that the molecular weight of the as‐synthesized prepolyamide decreases with increasing feed ratio between PTA and ADA. However, this feed ratio does not affect much its composition.
A two‐layer mesh method for discrete element simulation of gas‐particle systems with arbitrarily polyhedral mesh
Authors: Su Junwei , Gu Zhaolin , Chen Chungang , Xu Xiao Yun
Published: April 2015

Inter‐phase momentum coupling for particle flows is usually achieved by means of direct numerical simulation (DNS) or point source method (PSM). DNS requires the mesh size of the continuous phase to be much smaller than the size of the smallest particle in the system, whereas PSM requires the mesh size of the continuous phase to be much larger than the particle size. However, for applications where mesh sizes are similar to the size of particles in the system, neither DNS nor PSM is suitable. In order to overcome the dependence of mesh on particle sizes associated with DNS or PSM, a two‐layer mesh method (TMM) is proposed. TMM involves the use of a coarse mesh to track the movement of particle clouds and a fine mesh for the continuous phase, with mesh interpolation for information exchange between the coarse and fine mesh Numerical tests of different interpolation methods show that a conservative interpolation scheme of the second order yields the most accurate results. Numerical simulations of a fluidized bed show that there is a good agreement between predictions using TMM with a second‐order interpolation scheme and the experimental results, as well as predictions obtained with PSM. Copyright © 2015 John Wiley & Sons, Ltd.
Degradation mechanisms of polyfluorene‐based organic semiconductor lasers under ambient and oxygen‐free conditions
Authors: Brenner Philipp , Fleig Lena‐Maria , Liu Xin , Welle Alexander , Bräse Stefan , Lemmer Uli
Published: April 2015

In this communication we investigate the degradation mechanisms of different highly fluorescent polyfluorenes for applications as active organic semiconductor material in laser devices. Using various analytical methods, like Ultraviolet‐Visible (UV‐Vis) absorption spectroscopy, Fourier‐transform infrared spectroscopy (FT‐IR) and time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), we investigate photo‐induced degradation mechanisms. It is shown that the photo‐oxidation rate decreases with an increasing number of benzothiadiazole units within the conjugated polymer. Photooxidation is much more distinct for poly[9,9‐dioctylfluorenyl‐2,7‐diyl] (PFO) than for poly[(9,9‐dioctylfluorenyl‐2,7‐diyl)‐alt‐co‐(1,4‐benzo‐{2,1′,3}‐thiadiazole)] (F8BT). The influence of the photooxidation on the lifetime of the organic laser devices is not as profound as previously assumed, since the laser shuts down before any evidence of photo‐oxidation in F8BT manifests. We observe that the solubility of the material is different at various degradation levels and we consider chain scission of excited bonds and cross‐linking as dominant degradation factors. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015, 53, 1029–1034
Antimicrobial activities and action mechanism studies of transportan 10 and its analogues against multidrug‐resistant bacteria
Authors: Xie Junqiu , Gou Yuanmei , Zhao Qian , Li Sisi , Zhang Wei , Song Jingjing , Mou Lingyun , Li Jingyi , Wang Kairong , Zhang Bangzhi , Yang Wenle , Wang Rui
Published: April 2015

The increased emergence of multidrug‐resistant bacteria is perceived as a critical public health threat, creating an urgent need for the development of novel classes of antimicrobials. Cell‐penetrating peptides that share common features with antimicrobial peptides have been found to have antimicrobial activity and are currently being considered as potential alternatives to antibiotics. Transportan 10 is a chimeric cell‐penetrating peptide that has been reported to transport biologically relevant cargoes into mammalian cells and cause damage to microbial membranes. In this study, we designed a series of TP10 analogues and studied their structure‐activity relationships. We first evaluated the antimicrobial activities of these compounds against multidrug‐resistant bacteria, which are responsible for most nosocomial infections. Our results showed that several of these compounds had potent antimicrobial and biofilm‐inhibiting activities. We also measured the toxicity of these compounds, finding that Lys substitution could increase the antimicrobial activity but significantly enhanced the cytotoxicity. Pro introduction could reduce the cytotoxicity but disrupted the helical structure, resulting in a loss of activity. In the mechanistic studies, TP10 killed bacteria by membrane‐active and DNA‐binding activities. In conclusion, TP10 and its analogues could be developed into promising antibiotic candidates for the treatment of infections caused by multidrug‐resistant bacteria. Copyright © 2015 European Peptide Society and John Wiley & Sons, Ltd.
Nano‐glass frit for inkjet printed front side metallization of silicon solar cells prepared by sol–gel process
Authors: Kang Seong Gu , Lee Chang Wan , Chung Yoon Jang , Kim Chang Gyoun , Kim Seongtak , Kim Donghwan , Kim Cheol Jin , Lee Young Kuk
Published: April 2015

Sol–gel derived nano‐sized glass frits were incorporated into the Ag conductive ink for silicon solar cell metallization. This mixture was specifically formulated for inkjet printing on textured Si wafers with 80 nm thick SiNx anti reflection coating layers. The correlation between the contact resistance and interface microstructures were studied using scanning electron microscopy and transmission electron microscopy. In addition, the specific contact resistance between the front contact and emitter was measured at various firing conditions using the transfer length model. On an emitter with the sheet resistance of 60 Ω/sq, a specific contact resistance below 5 mΩ cm2 could be achieved at a peak firing temperature around 800 °C. We found that the incorporated nano‐glass frit act as a very effective fire through agent, and an abundant amount of Ag crystallites was observed along the interface glass layer. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)
Topical Aloe Vera (Aloe barbadensis Miller) Extract Does Not Accelerate the Oral Wound Healing in Rats
Authors: Coelho Fernanda Hack , Salvadori Gabriela , Rados Pantelis Varvaki , Magnusson Alessandra , Danilevicz Chris Krebs , Meurer Luise , Martins Manoela Domingues
Published: April 2015

The effect of topical application of Aloe Vera (Aloe barbadensis Miller) extract was assessed on the healing of rat oral wounds in an in vivo model using 72 male Wistar rats divided into three groups (n = 24): control, placebo and Aloe Vera (0.5% extract hydroalcoholic). Traumatic ulcers were caused in the dorsum of the tongue using a 3‐mm punch tool. The Aloe Vera and placebo group received two daily applications. The animals were sacrificed after 1, 5, 10 and 14 days. Clinical analysis (ulcer area and percentage of repair) and histopathological analysis (degree of re‐epithelialization and inflammation) were performed. The comparison of the differences between scores based on group and experimental period, both in quantitative and semi‐quantitative analyses, was performed using the Kruskal–Wallis test. The significance level was 5%. On day 1, all groups showed predominantly acute inflammatory infiltrate. On day 5, there was partial epithelialization and chronic inflammatory infiltrate. On the days 10 and 14 total repair of ulcers was observed. There was no significant difference between groups in the repair of mouth ulcers. It is concluded that treatment using Aloe Vera as an herbal formulation did not accelerate oral wound healing in rats. Copyright © 2015 John Wiley & Sons, Ltd.
Nitrogen Solubility in High‐Manganese Steel Grades
Authors: Senk Dieter , Christmann Kevin , Geimer Stephan , Rzehak Dominik
Published: April 2015

The solubility of nitrogen in molten steel depends on temperature and also on the concentration of alloyed elements. In this work, the variation of nitrogen content is investigated as a function of the manganese content at varied nitrogen partial pressures in atmosphere. Previous works are compared to the experimental results of this study. Furthermore, a second order interaction coefficient was determined for nitrogen partial pressures from 60 to 1013 mbar and a [Mn] content up to 30 wt% Those investigations have been carried‐out to receive more data for the design of metallurgical processes concerning the production of the new group of high [Mn]‐steel grades with extraordinary properties combinations like high strength simultaneously with high formability.
Prepare to respond to fraud increase involving international students' transcripts
Authors: McCarthy Claudine
Published: April 2015

ST. PETERSBURG BEACH, FLA. — The 3.2 percent growth in international student enrollment in the last academic year at U.S. colleges and universities has brought with it an unwelcome and often unseen partner — an increasing number of fraudulent international applications.
Review complexities of disclosing directory information, §99.37, Part 2
Authors: Rainsberger Richard
Published: April 2015

§99.37 What conditions apply to disclosing directory information?…
When is natural convection completely passive?
Authors: Kay Anthony
Published: April 2015

Momentum and energy equations for vertical flow with viscous dissipation are derived and shown to require that the cross‐section mean density is taken as the reference density for calculation of buoyancy forces under the Boussinesq approximation. Solutions are obtained for flow between parallel plane walls, with and without the pressure work as an explicit term in the energy equation. Both walls are at the same temperature, so there is no thermal forcing, but solutions are obtained for all admissible values of dynamic pressure gradient. The passive convection condition, whereby the flow is driven entirely by buoyancy forces resulting from heat generated by the flow's own viscous dissipation, is found on one branch of the dual solutions. However, while theoretically possible, passive convection is not physically realisable with any real fluid.