bluuebunny/crossref_metadata_2025 huggingface dataset:
Rotavirus activity and meteorological variations in an Asian subtropical city, Hong Kong, 1995–2009
Authors: Chan Martin C.W. , Mok H.Y. , Lee T.C. , Nelson E. Anthony S. , Leung Ting F. , Tam Wilson W.S. , Chan Paul K.S.
Published: July 2013

Rotavirus is a leading cause of severe infectious diarrhea in infants and young children aged <5 years. Rotavirus infections have minimal to strong seasonality depending on geographical locations. In this study, a comprehensive retrospective analysis was performed to evaluate the association between rotavirus admission and multiple key meteorological variables, including air temperature, relative humidity, atmospheric pressure, and solar radiation over a 15‐year period from 1995 to 2009 in Hong Kong. Rotavirus infections were found to show a distinct cyclical pattern with an annual peak in cold season. The weekly number of cases showed the strongest correlation with average air temperature of the previous 7 days (rho = −0.69; P < 0.0001), followed by atmospheric pressure (rho = +0.67; P < 0.0001); whereas only weak correlation with relative humidity (rho = −0.252; P < 0.0001) and solar radiation (rho = −0.312; P < 0.0001) was observed. Curve fitting regression analysis suggested that the correlation was nonlinear in nature in which the effect was more profound towards lower air temperature and higher atmospheric pressure conditions. In binary logistic regression analysis, a final model that included air temperature (≤20°C) and atmospheric pressure (≥1,013 hPa) predicted correctly 85.3% and 82.6% of weeks with rotavirus activity above and below the baseline level, respectively. In multivariate Poisson model, air temperature and solar radiation were independent factors associated with the weekly number of rotavirus cases, adjusted for seasonal variation. In summary, the current study provides evidence suggesting that local seasonal activity of rotavirus correlated strongly with air temperature, followed by atmospheric pressure but only minimally with relative humidity in pre‐vaccine era. J Med. Virol. 85:2026–2033, 2013. © 2013 Wiley Periodicals, Inc.
Efficacy and safety of telbivudine therapy in liver failure patients with chronic hepatitis B virus infection
Authors: Wang Luwen , Chen Hui , Fan Cheng , Gong Zuojiong
Published: July 2013

The objective of this study was to evaluate the short‐term efficacy and safety of telbivudine therapy as compared to lamivudine therapy in liver failure patients with chronic hepatitis B virus (HBV) infection. These data were collected from 38 liver failure patients with chronic HBV infection who were randomly enrolled to one of the two treatments. All patients received comprehensive treatments; 20 patients were treated with telbivudine, and the other 18 patients were treated with lamivudine. The serum levels of HBV DNA, alanine aminotransferase, total bilirubin, prothrombin time activity, and creatine kinase were determined every 7 days for 8 weeks. The results showed that the serum HBV DNA levels in patients treated with either telbivudine or with lamivudine declined gradually after the 2nd week of treatment. However, HBV DNA levels in the telbivudine group fell to the lower limit of detection (<5 + E2 copies/ml) after the 5th week, which was more rapid than in the lamivudine group. In addition, the total bilirubin and prothrombin time activity of the patients with telbivudine treatment showed a more significant improvement as compared to the patients treated with lamivudine from the start of the 5th week. All patients tolerated telbivudine or lamivudine treatment well. The patients treated with telbivudine did not have elevated serum creatine kinase or myopathic symptoms during the 8‐week treatment period. Thus, telbivudine treatment is superior to lamivudine treatment in improving the condition of patients with liver failure as a result of chronic HBV infection in the short term. J Med. Virol. 85:1907–1912, 2013. © 2013 Wiley Periodicals, Inc.
Study of a tabernacle with a remarkable architectural structure: In situ examination using Raman spectroscopy
Authors: Prieto A. C. , Martínez O. , Souto J. , Avella M. , Guedes A.
Published: July 2013

In order to characterize ornamental stones and gemstones from the monstrance ‘Tabernáculo de la Colegiata de S. Pedro’ in Lerma, Burgos, a Raman spectroscopy in situ non‐destructive study has been performed on these materials.

The Raman spectra obtained correspond to cornalline‐like chalcedony, nephrite jade, quartz veinlets, agates with moganite and jasper, together with goethite showing several degrees of alteration. Various types of marble and lapis lazuli were identified.

The lapis lazuli samples show different Raman spectra depending on the blue–white chromatic gradient, due to the variations in the sulfur concentration. Raman spectroscopy allows for the correlation of the presence of radical molecular ions S2−, S3− and SO42−, with the colour centres and colouration of lapis lazuli.

Two varieties of marble are present, one of brown tones with greyish‐white incrustations and another with alternating white and black veinlets with yellow inclusions. In the former, white masses of microcrystalline calcite appear together with quartz inclusions, around which brown halos of goethite develop as an alteration product. In the latter, they show calcite in the white veinlets and calcite with graphite in the black ones. The mineralogical analysis of ornamentals stones on art objects allows determining their degree of conservation and the extension of the deterioration, in order to establish strategies for the cleaning and restoration. These results are an important factor to date the object and for shedding light about its authorship. Furthermore, it could eventually help to establish connections between the tabernacle‐monstrance and other tabernacles in Castilla y León. Copyright © 2013 John Wiley & Sons, Ltd.
Developing a Pet Owners' Tourism Constraints Scale – The Constraints to Take Dogs to Tourism Activities
Authors: Chen Annie Huiling , Peng Norman , Hung Kuang‐peng
Published: July 2013

The objectives of this research were to develop a scale for constraints on bringing dogs along on tourism activities and to examine the influence of these constraints on owners' intentions to take dogs along on tourism activities. The responses of 518 Taiwanese dog owners were examined through exploratory factor analysis and confirmatory factor analysis. The findings revealed three dimensions of pet‐related tourism constraint (i.e. pets' specific constraints, pets' interpersonal constraints and pets' structural constraints). This measurement scale was found to be both valid and reliable. In addition, the constraints were found to negatively influence owners' intentions to take pets along on tourism activities. Copyright © 2013 John Wiley & Sons, Ltd.
Effects of Size and Specific Surface Area of Boron Nitride Particles on the Crystallization of Bacterial Poly(3‐hydroxybutyrate‐co‐3‐hydroxyvalerate)
Authors: Puente Jorge Arturo Soto , Esposito Antonella , Chivrac Frédéric , Dargent Eric
Published: July 2013

Three different grades of Boron Nitride (BN) powder (BN NX1, BN NX5 and BN HCV) having different mean particle size (0.7 to 11 μm) and specific surface area (16 to 40 m2 · g−1) were used as nucleating agents for poly (3‐hydroxybutyrate‐co‐3‐hydroxyvalerate) (PHBV) at a fixed concentration of 2 wt %. Polarized Optical Microscopy (POM) observations, coupled to Differential Scanning Calorimetric (DSC) measurements, allowed to monitor both the isothermal and non‐isothermal crystallization of neat and nucleated PHBVs. It was found that the addition of BN to PHBV modifies the mechanisms of crystallization by starting it at lower supercooling degrees and reducing the half‐crystallization time. This work proved that DSC can replace POM whenever POM does not allow to estimate directly the average linear growth rate of the spherulites during crystallization. The Hoffman‐Lauritzen theory was used to explain the effects of the addition of different grades of BN on PHBV crystallization. As a result, a transition from growth regime III to the growth regime II could be observed for nucleated PHBVs, no matter the grade of BN added. It was evidenced that the coupling between the amorphous and the crystalline phase is modified by the presence of the BN particles. In particular, for a given concentration of nucleating agent, it is the mean size and the specific surface area of BN particles that affect PHBV crystallization.
Siloxane Oligomers with Epoxy Pendant Groups
Authors: Mukbaniani Omari , Aneli Jimsher , Esartia Izabela , Tatrishvili Tamar , Markarashvili Eliza , Jalagonia Natia
Published: July 2013

Hydrosilylation reaction of 2.4.6.8‐tetrahydro‐2.4.6.8‐tetramethylcyclotetrasiloxane with allyl glycidyl ether at 1:4.1 molar ratios of initial compounds in the presence of platinum hydrochloric acid (0.1 M solution in THF), Karstedt's catalyst (Pt2[(VinSiMe2)2O]3) and platinum on the carbon have been studied and 2.4.6.8‐tetrapropyl glycidyl‐2.4.6.8‐tetramethylcyclotetrasiloxane has been obtained. For hydrosilylation reaction order, rate constants and activation energy have been determined in the presence of Karstedt's catalyst. Ring–opening polymerization reaction of D4R in the presence of catalytic amount of powder‐like potassium hydroxide has been carried out. Linear methylsiloxane oligomer with regular arrangement of propyl glycidyl groups in the side chain has been obtained. The reaction of epoxy group containing compounds with primary and secondary amines has been carried out and corresponding amino hydroxyl groups containing compounds have been obtained. The synthesized organosiloxanes were studied by FTIR, 1H, 13C and 29Si NMR spectroscopies. Comb‐type oligomers were characterized by size‐exclusion chromatography, wide‐angle X‐ray methods. Via sol‐gel processes of 2.4.6.8‐tetrapropyl glycidyl‐2.4.6.8‐tetramethylcycltetrasiloxane, ethylene diamine and tetraethoxysilane doped with lithium trifluoromethylsulfonate (triflate) or lithium bis(trifluoromethylsulfonyl)imide solid polymer electrolyte membranes have been obtained. The dependence of ionic conductivity as a function of temperature and salt concentration has been studied. It is shown that the conductivity of membrane containing 15 wt % of triflate type salt concentration is higher on the 3 orders than analogous containing the same amount of the salt lithium bis(trifluoromethylsulfonyl)imide. The difference is described in terms of ion mobilities in the polymer matrix.
Tailored (Bio)Interfaces via Surface Initiated Polymerization: Control of Grafting Density and New Responsive Diblock Copolymer Brushes
Authors: Lilge Inga , Steuber Marc , Tranchida Davide , Sperotto Elena , Schönherr Holger
Published: July 2013

Polymer brush synthesis by surface initiated polymerization (SIP) comprises a powerful strategy to tailor interfacial properties. Among others, the passivation of solid substrates against non‐specific protein adsorption or the implementation of stimuli responsive properties can be achieved. In this context controlled radical polymerization approaches are frequently employed. Here we report on our efforts in the synthesis of oligo and di(ethylene glycol) methylether methacrylate (OEGMA and DEGMA)‐based brushes with (i) controlled grafting density and (ii) new diblock copolymer structures. We assembled mixed self‐assembled monolayers (SAMs) comprising octadecanethiol (ODT), 16‐mercaptohexadecanoic (MHDA) and ω‐mercaptoundecyl bromoisobutyrate (MUBiB) on gold to initiate the controlled radical polymerization of OEGMA and DEGMA. The SAMs as well as the polymer layers obtained by atom transfer radical polymerization for a constant polymerization time were characterized by contact angle measurements with water, FTIR spectroscopy, ellipsometry and atomic force microscopy (AFM). It was found that ODT and MHDA assemble in the mixed SAMs preferentially and despite the different endgroups very similar brushes were obtained. SAMs with fractional surface coverages of the initiator ω‐mercaptoundecyl bromoisobutyrate of > 0.45 showed no further increase in brush thickness, which is in line with a mushroom to brush transition below this coverage. In addition, diblock copolymer brushes comprising POEGMA and poly(tert‐butyl acrylate) (PtBA) blocks were obtained for the first time. The PtBA block was successfully hydrolyzed to yield POEGMA‐block‐poly acrylic acid (PAA) brushes.
Suppression of inflammatory cascade is implicated in methyl amooranin‐mediated inhibition of experimental mammary carcinogenesis
Authors: Mandal Animesh , Bhatia Deepak , Bishayee Anupam
Published: July 2013

Breast cancer represents the second leading cause of cancer‐related deaths among women worldwide and preventive therapy could reverse or delay the devastating impact of this disease. Methyl‐amooranin (methyl‐25‐hydroxy‐3‐oxoolean‐12‐en‐28‐oate, AMR‐Me), a novel synthetic oleanane triterpenoid, reduced the incidence and burden of 7,12‐dimethylbenz(a)anthracene (DMBA)‐induced mammary tumors in rats through antiproliferative and proapoptotic effects. Since chronic inflammation plays an important role in the pathogenesis of breast cancer and several synthetic oleanane compounds are known potent anti‐inflammatory agents, we aim to investigate anti‐inflammatory mechanisms of AMR‐Me by monitoring various proinflammatory and stress markers, such as cyclooxygenase‐2 (COX‐2) and heat shock protein 90 (HSP90), and nuclear factor‐κB (NF‐κB) signaling during DMBA mammary tumorigenesis in rats. Mammary tumors were harvested from a chemopreventive study in which AMR‐Me (0.8–1.6 mg/kg) was found to inhibit mammary carcinogenesis in a dose–response manner. The expressions of COX‐2, HSP90, NF‐κB, and inhibitory κB‐α (IκB‐α) were determined by immunohistochemistry and reverse transcription‐polymerase chain reaction. AMR‐Me downregulated the expression of intratumor COX‐2 and HSP90, suppressed the degradation of IκB‐α, and reduced the translocation of NF‐κB from cytosol to nucleus. Our present study provides the first in vivo evidence that NF‐κB‐evoked inflammatory cascade is a major target of AMR‐Me in breast cancer. Our current results together with our previous findings suggest that disruption of NF‐κB signaling contributes to anti‐inflammatory, antiproliferative, and apoptosis‐inducing mechanisms involved in AMR‐Me‐mediated chemoprevention of rat mammary carcinogenesis. These encouraging mechanistic results coupled with a safety profile should facilitate the clinical development of AMR‐Me as breast cancer chemopreventive drug. © 2013 Wiley Periodicals, Inc.
Task‐specific tremor in violinists: Evidence of coactivation in the 3 to 8 Hz frequency range
Authors: Lee André , Tominaga Kenta , Furuya Shinichi , Miyazaki Fumio , Altenmüller Eckart
Published: July 2013

Background

Task‐specific tremor in musicians severely impairs fine motor control. However, little is known about its pathophysiology. Here, we quantify electromyography (EMG) properties in primary bowing tremor—in particular, muscular coactivation—to determine whether primary bowing tremor affects a specific frequency range of coactivation.

Methods

We quantitatively compared EMG properties of the wrist muscles between 4 professional violinists who had task‐specific tremor and 4 age‐matched healthy controls.

Results

We observed bowing tremor‐specific muscular coactivation in the frequency range of 3 to 8 Hz only in the patients but not in the healthy controls. No muscular activity was observed at the resonance‐frequency range.

Conclusions

Our findings indicate an association between coactivation and bowing tremor at a specific frequency range (3–8 Hz). The absence of EMG activity and coactivation in the mechanical‐reflex frequency of the wrist suggests that central mechanisms play a more dominant role than mechanical‐reflex mechanisms in primary bowing tremor. © 2013 International Parkinson and Movement Disorder Society
Curcumin‐free turmeric exhibits anti‐inflammatory and anticancer activities: Identification of novel components of turmeric
Authors: Aggarwal Bharat B. , Yuan Wei , Li Shiyou , Gupta Subash C.
Published: July 2013

Turmeric, a dried powder derived from the rhizome of Curcuma longa, has been used for centuries in certain parts of the world and has been linked to numerous biological activities including antioxidant, anti‐inflammatory, anticancer, antigrowth, anti‐arthritic, anti‐atherosclerotic, antidepressant, anti‐aging, antidiabetic, antimicrobial, wound healing, and memory‐enhancing activities. One component of turmeric is curcumin, which has been extensively studied, as indicated by more than 5600 citations, most of which have appeared within the past decade. Recent research has identified numerous chemical entities from turmeric other than curcumin. It is unclear whether all of the activities ascribed to turmeric are due to curcumin or whether other compounds in turmeric can manifest these activities uniquely, additively, or synergistically with curcumin. However, studies have indicated that turmeric oil, present in turmeric, can enhance the bioavailability of curcumin. Studies over the past decade have indicated that curcumin‐free turmeric (CFT) components possess numerous biological activities including anti‐inflammatory, anticancer, and antidiabetic activities. Elemene derived from turmeric is approved in China for the treatment of cancer. The current review focuses on the anticancer and anti‐inflammatory activities exhibited by CFT and by some individual components of turmeric, including turmerin, turmerone, elemene, furanodiene, curdione, bisacurone, cyclocurcumin, calebin A, and germacrone.
High‐fat meal induced postprandial inflammation
Authors: Herieka Mohammed , Erridge Clett
Published: July 2013

Raised levels of circulating inflammatory markers are associated with coronary artery disease, obesity and type II diabetes. It has been proposed that the ingestion of high‐fat meals may serve as a stimulus to raise systemic inflammatory tone, although interventional studies have yielded conflicting results. We here review 57 studies of high‐fat meal induced acute postprandial inflammation to identify the most frequently reported markers of postprandial inflammation and to compare these results with the highly consistent low‐grade endotoxaemia model in man. Most plasma borne markers of inflammation, such as cytokines and soluble adhesion molecules, were not consistently raised after a high‐fat meal. However, pro‐inflammatory leukocyte surface markers, mRNA and proteins were elevated in almost all studies in which they were measured. These markers followed kinetics similar to those observed following intravenous injection of low doses of endotoxin in man, were positively associated with likelihood of contamination of test meals with pro‐inflammatory bacterial molecules and were reduced in several studies examining parallel meals supplemented with foodstuffs containing anti‐inflammatory phytochemicals. Future studies of postprandial inflammation may yield more consistent evidence by focusing on leukocyte, rather than plasma‐borne, markers of inflammation and by considering the test meal content of pro‐ and anti‐inflammatory dietary constituents.
It is time to abandon “Expected bladder capacity.” Systematic review and new models for children's normal maximum voided volumes
Authors: Martínez‐García Roberto , Úbeda‐Sansano Maria Isabel , Díez‐Domingo Javier , Pérez‐Hoyos Santiago , Gil‐Salom Manuel
Published: July 2013

Background

There is an agreement to use simple formulae (expected bladder capacity and other age based linear formulae) as bladder capacity benchmark. But real normal child's bladder capacity is unknown.

Aims

To offer a systematic review of children's normal bladder capacity, to measure children's normal maximum voided volumes (MVVs), to construct models of MVVs and to compare them with the usual formulae.

Methods

Computerized, manual and grey literature were reviewed until February 2013. Epidemiological, observational, transversal, multicenter study. A consecutive sample of healthy children aged 5–14 years, attending Primary Care centres with no urologic abnormality were selected. Participants filled‐in a 3‐day frequency–volume chart. Variables were MVVs: maximum of 24 hr, nocturnal, and daytime maximum voided volumes. Factors: diuresis and its daytime and nighttime fractions; body‐measure data; and gender. The consecutive steps method was used in a multivariate regression model.

Results

Twelve articles accomplished systematic review's criteria. Five hundred and fourteen cases were analysed. Three models, one for each of the MVVs, were built. All of them were better adjusted to exponential equations. Diuresis (not age) was the most significant factor. There was poor agreement between MVVs and usual formulae. Nocturnal and daytime maximum voided volumes depend on several factors and are different.

Conclusions

Nocturnal and daytime maximum voided volumes should be used with different meanings in clinical setting. Diuresis is the main factor for bladder capacity. This is the first model for benchmarking normal MVVs with diuresis as its main factor. Current formulae are not suitable for clinical use. Neurourol. Urodynam. 33:1092–1098, 2014. © 2013 Wiley Periodicals, Inc.
Subdivision shell elements with anisotropic growth
Authors: Vetter Roman , Stoop Norbert , Jenni Thomas , Wittel Falk K. , Herrmann Hans J.
Published: July 2013

A thin shell finite element approach based on Loop's subdivision surfaces is proposed, capable of dealing with large deformations and anisotropic growth. To this end, the Kirchhoff–Love theory of thin shells is derived and extended to allow for arbitrary in‐plane growth. The simplicity and computational efficiency of the subdivision thin shell elements is outstanding, which is demonstrated on a few standard loading benchmarks. With this powerful tool at hand, we demonstrate the broad range of possible applications by numerical solution of several growth scenarios, ranging from the uniform growth of a sphere, to boundary instabilities induced by large anisotropic growth. Finally, it is shown that the problem of a slowly and uniformly growing sheet confined in a fixed hollow sphere is equivalent to the inverse process where a sheet of fixed size is slowly crumpled in a shrinking hollow sphere in the frictionless, quasistatic, elastic limit. Copyright © 2013 John Wiley & Sons, Ltd.
First‐trimester hyperglycosylated human chorionic gonadotropin and development of hypertension
Authors: Brennan M. C. , Wolfe M. D. , Murray‐Krezan C. M. , Cole L. A. , Rayburn W. F.
Published: July 2013

Objective

This study aimed to determine whether urine levels of hyperglycosylated human chorionic gonadotropin (HhCG) in the first trimester are predictive of subsequent development of hypertension during pregnancy

Method

This prospective cohort study consisted of women seeking care before 12 weeks gestation. A clean catch urine was obtained at the first prenatal visit and tested for HhCG and creatinine levels. The median HhCG levels and multiples of the median (MoM) by gestational age were compared between the groups that either developed hypertension or did not.

Results

Urine HhCG were determined for 204 women between 4 weeks 4 days to 11 weeks 6 days. The median HhCG of those who developed gestational hypertension (n = 7) or preeclampsia (n = 15) did not differ from the group that did not (median: 284 ng/mg creatinine vs 365 ng/mg; p = 0.55). If the MoM of HhCG for the no hypertension group was 1.00, the MoM of HhCG for the hypertension group was 0.93 (p = 0.93). A possible association was observed after 10 weeks between low HhCG levels and the development of late‐onset hypertension (≥34 weeks).

Conclusions

Prenatal screening for subsequent hypertension is unreliable with a single measurement of maternal urine HhCG at 10 weeks or less. © 2013 John Wiley & Sons, Ltd.
Critical Management Measures Contributing to Construction Waste Management: Evidence from Construction Projects in China
Authors: Yuan Hongping
Published: July 2013

To alleviate the generation of grave construction waste, it is imperative for China to minimize its construction waste; however, critical measures that are effective in managing construction waste have yet to be fully explored and understood. Through a literature review, semistructured interviews, questionnaire, and statistical analysis, this study investigates critical measures for the effective management of construction waste in China. The study identifies 16 critical management measures and further categorizes them into five components, including “ameliorate major stakeholders' awareness and behavior,” “improve regulatory environment,” “enhance onsite construction waste management,” “promote construction material use efficiency,” and “measures related to design-out waste and recycling.”
The ammonolysis of esters in liquid ammonia
Authors: Griffin Joseph , Atherton John , Page Michael I.
Published: July 2013

The rates of ammonolysis of alkyl benzoate and phenylacetate esters in liquid ammonia increase with the acidity of the leaving group alcohol and show relatively large Brønsted βlg values of −1.18 and −1.34, respectively, when plotted against the aqueous pKa of the alcohol. The Brønsted βlg obtained using the pKa of the leaving group alcohol in liquid ammonia is significantly reduced to ~ −0.7, which indicates that the rate‐limiting step involves a reaction of the tetrahedral intermediate with little C–OR bond fission in the transition state. The solvolysis reaction is subject to significant catalysis by ammonium ion, which, surprisingly, generates a similar Brønsted βlg indicating little interaction between the ammonium ion and the leaving group. It is concluded that the rate‐limiting step for the ammonium‐ion‐catalysed solvolysis of alkyl esters in liquid ammonia is the diffusion‐controlled protonation of the zwitterionic tetrahedral intermediate T+‐ to give T+, which is rapidly deprotonated to give T0 which is compatible with the rate‐limiting step for the uncatalysed reaction being the formation of the neutral T0 by a ‘proton switch’. Copyright © 2013 John Wiley & Sons, Ltd.
CIDNP as a tool for rapid rearrangements: New insights into cyclobutanoid 4‐center/3‐electron radical cations
Authors: Neshchadin Dmytro , Gescheidt Georg
Published: July 2013

CIDNP has been often utilized as a mechanistic tool for radical reactions. Here, we show that detailed insights into the structure of carbon‐centered radical cations with unusual structures, which, otherwise, are hardly detectable, can be obtained. Hydrocarbon cage compounds containing syn‐periplanar cyclobutane moieties were oxidized by photoinduced one‐electron transfer to chloranil at room temperature in CD2Cl2. The 1H CIDNP polarization intensities of geminate radical pairs can be translated into isotropic hyperfine coupling constants and reveal radical cations with remarkable electronic structures. Density functional theory calculations are in line with the experimental results. Copyright © 2013 John Wiley & Sons, Ltd.
DFT/TDDFT study on the electronic structures and optoelectronic properties of a series of iridium(III) complexes based on quinoline derivatives in OLEDs
Authors: Shang Xiaohong , Han Deming , Guan Shuang , Zhang Gang
Published: July 2013

The electronic structures and photophysical properties of several heteroleptic iridium(III) complexes Ir(C∧N)2(acac) with acetylacetonate (acac) ligand, including 1 [C∧N = 2‐phenylisoquinoline], 2 [C∧N = 2‐biphenyl‐4‐yl‐quinoline], 3 [C∧N = 2‐(fluoren‐2‐yl)‐quinoline], 4 [C∧N = 2‐dibenzofuran‐3‐yl‐quinoline], 5 [C∧N = 2‐dibenzothiophen‐3‐yl‐quinoline], and 6 [C∧N = 2‐phenanthren‐2‐yl‐quinoline], have been investigated by density functional theory (DFT) and time‐dependent DFT. They show a wide color tuning of photoluminescence from orange–red (λ = 601 nm) to saturated red (λ = 685 nm). The calculated absorption and emission properties of complexes 1 and 2 are in good agreement with the available experimental data. Complex 6 has the smallest ionization potentials (IP) value, which is consistent with its highest occupied molecular orbital energy level, and thus its hole injection is easiest. Corresponding to its lowest unoccupied molecular orbital energy level, the assumed complex 5 has the large electron affinities value and enhanced electron injection ability compared to the others. These calculated results show that the assumed complex 3 may possess better charge transfer abilities than others and is the potential candidate for an efficient electrophosphorescent polymer‐based red‐emitting material. Copyright © 2013 John Wiley & Sons, Ltd.
Equilibrium constants for enolization in solution by computation alone
Authors: Guthrie J. Peter , Povar Igor
Published: July 2013

Equilibrium free energy changes for enolization in aqueous solution can be calculated with useful accuracy (rmse = 1.3 kcal/mol for 37 reactions). These calculations involve gas phase free energy changes calculated using the G3MP2B3 method and solvation energies calculated using the IPCM method corrected by a parameterization scheme which we have reported. For chloroacetones, we find a small preference for enolization to the halogenated side and a preference for forming an enol with Cl Z to the OH. This may be partly due to weak hydrogen bonding but must be partly due to a relief of crowding; 2‐butanone also shows a preference for the Z‐enol. There are serious disagreements between calculated and experimental values for some of the enolization equilibria of 1,3,5‐cyclohexanetrione (phloroglucinol); we argue that the problems are with the experimental values. Reasonable values are obtained for the enolization of Meldrum's acid, diethyl malonate, and 1,3‐cyclohexanedione. Computational equilibrium constants in aqueous solution are now viable as supplements to and checks on experiment. Copyright © 2013 John Wiley & Sons, Ltd.
Combined data assimilation of ozone tropospheric columns and stratospheric profiles in a high‐resolution CTM
Authors: Barré J. , Peuch V.‐H. , Lahoz W. A. , Attié J.‐L. , Josse B. , Piacentini A. , Eremenko M. , Dufour G. , Nedelec P. , von Clarmann T. , El Amraoui L.
Published: July 2013

Stratospheric ozone profiles from MLS and tropospheric ozone columns from IASI have been assimilated into the MOCAGE model during the month of July 2009, using a variational (3D‐FGAT) technique. This study compares the separate and combined analysis of IASI tropospheric columns and MLS stratospheric profiles, in order to investigate possible synergistic effects. The contributions on the ozone distribution of each data assimilation experiment are discussed and self‐consistency is evaluated via χ2 test, Observations minus Analyses and Observations minus Forecasts diagnostics. The results show that MLS assimilation has a significant impact on the model troposphere. An evaluation of the stratospheric distribution is made using independent MIPAS stratospheric profiles. IAGOS flights are used to evaluate the impact of the dataset assimilated in the troposphere and in the UTLS region. Comparisons to MIPAS independent observations show an improvement of the ozone vertical profile in the stratosphere and in the UTLS due to the assimilation of MLS observations. The IASI analyses show the strongest improvements on ozone distributions in the free troposphere. The combined assimilation shows the most realistic ozone fields overall in the stratosphere, UTLS and troposphere. Though neither instrument covers the entire atmospheric column alone, the combined MLS and IASI analyses show also the best agreement with the independent total ozone columns data from the OMI dataset. Bias, RMSE and correlation are significantly improved compared to the free running model. This set of validations show that the vertical structure of the ozone fields is strongly improved by assimilation. By combining the pieces of information brought by IASI and MLS in the analyses, combined assimilation provides highly realistic ozone fields.
The Flux‐Form Semi‐Lagrangian Spectral Element (FF‐SLSE) method for tracer transport
Authors: Ullrich Paul A. , Norman Matthew R.
Published: July 2013

The spectral element dynamical core has been demonstrated to be an accurate and scalable approach for solving the equations of motion in the atmosphere. However, it is also known that use of the spectral element method for tracer transport is costly and requires substantial parallel communication over a single time step. Consequently, recent efforts have turned to finding alternative transport schemes which maintain the scalability of the spectral element method without its significant cost. This article proposes a conservative semi‐Lagrangian approach for tracer transport which uses upstream trajectories to solve the transport equation on the native spectral element grid. This formulation, entitled the Flux‐Form Semi‐Lagrangian Spectral Element (FF‐SLSE) method, is highly accurate compared to many competing schemes, allows for large time steps, and requires fewer parallel communications over the same time interval than the spectral element method. In addition, the approach guarantees local conservation and is easily paired with a filter which can be used to ensure positivity. This article presents the dispersion relation for the 1D FF‐SLSE approach and demonstrates stability up to a Courant number of 2.44 with cubic basis. Several standard numerical tests are presented for the method in 2D to verify correctness, accuracy and robustness of the method, including a new test of a divergent flow in Carteisan geometry.
Modeling and Monitoring Ecological Systems—A Statistical Process Control Approach
Authors: Shore Haim
Published: July 2013

Statistical process control monitoring of nonlinear relationships (profiles) has been the subject of much research recently. While attention is primarily given to the statistical aspects of the monitoring techniques, little effort has been devoted to developing a general modeling approach that would introduce ‘uniformity of practice’ in modeling nonlinear profiles (analogously with the three‐sigma limits of Shewhart control charts). In this article, we use response modeling methodology (RMM) to demonstrate implementation of this approach to statistical process control monitoring of ecological relationships. Using 10 ecological models that have appeared in the literature, it is first shown that RMM models can replace (approximate) current ecological models with negligible loss in accuracy. Computer simulation is then used to demonstrate that estimated RMM models and estimated data generating ecological models achieve goodness‐of‐fit that is practically indistinguishable from one another. A regression‐adjusted control scheme, based on control charts for the predicted median and for residuals variation, is developed and demonstrated for three types of ‘out of control’ scenarios. Copyright © 2013 John Wiley & Sons, Ltd.
A Facile Molten‐Salt Route to Graphene Synthesis
Authors: Liu Xiaofeng , Giordano Cristina , Antonietti Markus
Published: July 2013

Efficient synthetic routes are continuously pursued for graphene in order to implement its applications in different areas. However, direct conversion of simple monomers to graphene through polymerization in a scalable manner remains a major challenge for chemists. Herein, a molten‐salt (MS) route for the synthesis of carbon nanostructures and graphene by controlled carbonization of glucose in molten metal chloride is reported. In this process, carbohydrate undergoes polymerization in the presence of strongly interacting ionic species, which leads to nanoporous carbon with amorphous nature and adjustable pore size. At a low precursor concentration, the process converts the sugar molecules (glucose) to rather pure few‐layer graphenes. The MS‐derived graphenes are strongly hydrophobic and exhibit remarkable selectivity and capacity for absorption of organics. The methodology described may open up a new avenue towards the synthesis and manipulation of carbon materials in liquid media.
Bacterial Killing by Light‐Triggered Release of Silver from Biomimetic Metal Nanorods
Authors: Black Kvar C. L. , Sileika Tadas S. , Yi Ji , Zhang Ran , Rivera José G. , Messersmith Phillip B.
Published: July 2013

Illumination of noble metal nanoparticles at the plasmon resonance causes substantial heat generation, and the transient and highly localized temperature increases that result from this energy conversion can be exploited for photothermal therapy by plasmonically heating gold nanorods (NRs) bound to cell surfaces. Here, plasmonic heating is used for the first time to locally release silver from gold core/silver shell (Au@Ag) NRs targeted to bacterial cell walls. A novel biomimetic method of preparing Au@Ag core–shell NRs is employed, involving deposition of a thin organic polydopamine (PD) primer onto Au NR surfaces, followed by spontaneous electroless silver metallization, and conjugation of antibacterial antibodies and passivating polymers for targeting to gram‐negative and gram‐positive bacteria. Dramatic cytotoxicity of S. epidermidis and E. coli cells targeted with Au@Ag NRs is observed upon exposure to light as a result of the combined antibacterial effects of plasmonic heating and silver release. The antibacterial effect is much greater than with either plasmonic heating or silver alone, implying a strong therapeutic synergy between cell‐targeted plasmonic heating and the associated silver release upon irradiation. The findings suggest a potential antibacterial use of Au@Ag NRs when coupled with light irradiation, which has not been previously described.
Multilevel Hierarchically Ordered Artificial Biomineral
Authors: Liu Xiaoguo , Lin Kaili , Wu Chengtie , Wang Yueyue , Zou Zhaoyong , Chang Jiang
Published: July 2013

Living organisms are known for creating complex organic–inorganic hybrid materials such as bone, teeth, and shells, which possess outstanding functions as compared to their simple mineral forms. This has inspired many attempts to mimic such structures, but has yielded few practical advances. In this study, a multilevel hierarchically ordered artificial biomineral (a composite of hydroxyapatite and gelatine) with favorable nanomechanical properties is reported. A typical optimized HAp/gelatin hybrid material in the perpendicular direction of the HAp c‐axis has a modulus of 25.91 + 1.78 GPa and hardness of 0.90 + 0.10 GPa, which well matches that of human cortical bone (modulus 24.3 + 1.4 GPa, hardness 0.69 + 0.05 GPa). The bottom‐up crystal constructions (from nano‐ to micro‐ to macroscale) of this material are achieved through a hard template approach by the phase transformation from DCP to HAp. The structural biomimetic material shows another way to mimic the complex hierarchical designs of sclerous tissues which have potential value for application in hard tissue engineering.
Variable‐sized wind turbines are a possibility for wind farm optimization
Authors: Chamorro Leonardo P. , Tobin N. , Arndt R.E.A , Sotiropoulos F.
Published: July 2013

The potential benefits associated with harnessing available momentum and reducing turbulence levels in a wind farm composed of wind turbines of alternating size are investigated through wind tunnel experiments. A variable size turbine array composed of 3 by 8 model wind turbines is placed in a boundary layer flow developed over both a smooth and rough surfaces under neutrally stratified thermal conditions. Cross‐wire anemometry is used to capture high resolution and simultaneous measurements of the streamwise and vertical velocity components at various locations along the central plane of the wind farm. A laser tachometer is employed to obtain the instantaneous angular velocity of various turbines. The results suggest that wind turbine size heterogeneity in a wind farm introduces distinctive flow interactions not possible in its homogeneous counterpart. In particular, reduced levels of turbulence around the wind turbine rotors may have positive effects on turbulent loading. The turbines also appear to perform quite uniformly along the entire wind farm, whereas surface roughness impacts the velocity recovery and the spectral content of the turbulent flow within the wind farm. Copyright © 2013 John Wiley & Sons, Ltd.
Effects of leading edge erosion on wind turbine blade performance
Authors: Sareen Agrim , Sapre Chinmay A. , Selig Michael S.
Published: July 2013

This paper presents results of a study to investigate the effect of leading edge erosion on the aerodynamic performance of a wind turbine airfoil. The tests were conducted on the DU 96‐W‐180 wind turbine airfoil at three Reynolds numbers between 1 million and 1.85 million, and angles of attack spanning the nominal low drag range of the airfoil. The airfoil was tested with simulated leading edge erosion by varying both the type and severity of the erosion to investigate the loss in performance due to an eroded leading edge. Tests were also run with simulated bugs on the airfoil to assess the impact of insect accretion on airfoil performance. The objective was to develop a baseline understanding of the aerodynamic effects of varying levels of leading edge erosion and to quantify their relative impact on airfoil performance. Results show that leading edge erosion can produce substantial airfoil performance degradation, yielding a large increase in drag coupled with a significant loss in lift near the upper corner of the drag polar, which is key to maximizing wind turbine energy production. Copyright © 2013 John Wiley & Sons, Ltd.
A Bayesian view of the Higgs sector with higher dimensional operators
Authors: Dumont Beranger , Fichet Sylvain , von Gersdorff Gero
Published: July 2013

Abstract

We investigate the possibilities of New Physics affecting the Standard Model (SM) Higgs sector. An effective Lagrangian with dimension-six operators is used to capture the effect of New Physics. We carry out a global Bayesian inference analysis, considering the recent LHC data set including all available correlations, as well as results from Tevatron. Trilinear gauge boson couplings and electroweak precision observables are also taken into account. The case of weak bosons tensorial couplings is closely examined and NLO QCD corrections are taken into account in the deviations we predict. We consider two scenarios, one where the coefficients of all the dimension-six operators are essentially unconstrained, and one where a certain subset is loop suppressed. In both scenarios, we find that large deviations from some of the SM Higgs couplings can still be present, assuming New Physics arising at 3 TeV. In particular, we find that a significantly reduced coupling of the Higgs to the top quark is possible and slightly favored by searches on Higgs production in association with top quark pairs. The total width of the Higgs boson is only weakly constrained and can vary between 0.7 and 2.7 times the Standard Model value within 95% Bayesian credible interval (BCI). We also observe sizeable effects induced by New Physics contributions to tensorial couplings. In particular, the Higgs boson decay width into Zγ can be enhanced by up to a factor 12 within 95% BCI.
Secondary lepton distributions as a probe of the top-Higgs coupling at the LHC
Authors: Kolodziej K.
Published: July 2013

Abstract

The differential distributions in rapidity and angles of the secondary lepton in the associated production of the top quark pair and higgs boson in proton-proton collisions at the LHC are quite sensitive to the top-higgs coupling. However, the effects of anomalous couplings of the most general
$ t\overline{t}h $
interaction with operators of dimension-six that are clearly visible in the signal of the associated production of the top quark pair and higgs boson are to large extent obscured by the background sub-processes with the same final state. This means that analyses of such effects, in addition to higher order corrections that are usually calculated for the on-shell top quarks and higgs boson, should include their decays and possibly complete off resonance background contributions to the corresponding exclusive reactions.
Changes in Specialists’ Perspectives on Cancer Genetic Testing, Prophylactic Surgery and Insurance Discrimination: Then and Now
Authors: Matloff Ellen T. , Bonadies Danielle C. , Moyer Anne , Brierley Karina L.
Published: July 2013

We surveyed cancer genetics specialists in 1998 to learn what they would do if at 50 % risk to carry a BRCA or Lynch syndrome mutation. We chose to repeat our study 14 years later, to examine how perspectives have changed with the extensive data now available. In July 2012 we surveyed the National Society of Genetic Counselors (NSGC) Cancer Special Interest Group via an internet based survey. We found statistically significant increases in the percentage of specialists who: would undergo BRCA testing (p = 0.0006), opt for prophylactic bilateral mastectomy (p =0.0001), opt for prophylactic removal of their uterus and ovaries for Lynch syndrome (p =0.0057 and P = 0.0090, respectively), and bill testing to insurance (p >0.0001). There were also statistically significant decreases in the percentage of participants who would have their colon removed for Lynch syndrome (p = 0.0002) and use an alias when pursuing testing (p > 0.0001). Over the past 14 years there has been a major change in perspective amongst cancer genetic specialists regarding genetic testing, prophylactic surgery and insurance discrimination.
Two-dimensional vortex structures in the bottom boundary layer of progressive and solitary waves
Authors: Scandura Pietro
Published: July 2013

The two-dimensional vortices characterizing the bottom boundary layer of both progressive and solitary waves, recently discovered by experimental flow visualizations and referred to as vortex tubes, are studied by numerical solution of the governing equations. In the case of progressive waves, the Reynolds numbers investigated belong to the subcritical range, according to Floquet linear stability theory. In such a range the periodic generation of strictly two-dimensional vortex structures is not a self-sustaining phenomenon, being the presence of appropriate ambient disturbances necessary to excite certain modes through a receptivity mechanism. In a physical experiment such disturbances may arise from several coexisting sources, among which the most likely is roughness. Therefore, in the present numerical simulations, wall imperfections of small amplitude are introduced as a source of disturbances for both types of wave, but from a macroscopic point of view the wall can be regarded as flat. The simulations show that even wall imperfections of small amplitude may cause flow instability and lead to the appearance of vortex tubes. These vortices, in turn, interact with a vortex layer adjacent to the wall and characterized by vorticity opposite to that of the vortex tubes. In a first stage such interaction gives rise to corrugation of the vortex layer and this affects the spatial distribution of the wall shear stress. In a second stage the vortex layer rolls up and pairs of counter-rotating vortices are generated, which leave the bottom because of the self-induced velocity.