bluuebunny/crossref_metadata_2025_split huggingface dataset:
Towards the Application of Structure–Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
Authors: Sosnowska Anita , Barycki Maciej , Gajewicz Agnieszka , Bobrowski Maciej , Freza Sylwia , Skurski Piotr , Uhl Stefanie , Laux Edith , Journot Tony , Jeandupeux Laure , Keppner Herbert , Puzyn Tomasz 
Published: February 2016

AbstractThis work focuses on determining the influence of both ionic‐liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure–property relationship (QSPR) and read‐across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting of small, symmetric cations and anions with high values of vertical electron binding energy are recognized as those with the highest values of Se. In addition, the QSPR model enables the values of Se to be predicted for each IL that belongs to the applicability domain of the model. The influence of the redox‐couple concentration on values of Se is also quantitatively described. Thus, it is possible to calculate how the value of Se will change with changing redox‐couple concentration. The presence of the LiI/I2 redox couple in lower concentrations increases the values of Se, as expected.
High Performance Dye‐Sensitized Solar Cells with Enhanced Light‐Harvesting Efficiency Based on Polyvinylpyrrolidone‐Coated Au–TiO2 Microspheres
Authors: Ding Yong , Sheng Jiang , Yang Zhenhai , Jiang Ling , Mo Li'e , Hu Linhua , Que Yaping , Dai Songyuan 
Published: February 2016

AbstractSurface plasmon resonance using noble metal nanoparticles is regarded as an attractive and viable strategy to improve the optical absorption and/or photocurrent in dye‐sensitized solar cells (DSSCs). However, no significant improvement in device performance has been observed. The bottleneck is the stability of the noble‐metal nanoparticles caused by chemical corrosion. Here, we propose a simple method to synthesize high‐performance DSSCs based on polyvinylpyrrolidone‐coated Au–TiO2 microspheres that utilize the merits of TiO2 microspheres and promote the coupling of surface plasmons with visible light. When 0.4 wt % Au nanoparticles were embedded into the TiO2 microspheres, the device achieved a power conversion efficiency (PCE) as high as 10.49 %, a 7.9 % increase compared with pure TiO2 microsphere‐based devices. Simulation results theoretically confirmed that the improvement of the PCE is caused by the enhancement of the absorption cross‐section of dye molecules and photocurrent.
Complex Plasma Research under Microgravity Conditions: PK‐3 Plus Laboratory on the International Space Station
Authors: Khrapak A. G. , Molotkov V. I. , Lipaev A. M. , Zhukhovitskii D. I. , Naumkin V. N. , Fortov V. E. , Petrov O. F. , Thomas H. M. , Khrapak S. A. , Huber P. , Ivlev A. , Morfill G. 
Published: February 2016

AbstractComplex (dusty) plasmas are composed of weakly ionised gas and charged microparticles and represent the plasma state of soft matter. Due to the “heavy” component – the microparticles – and the low density of the surrounding medium, the rarefied gas and plasma, it is necessary to perform experiments under microgravity conditions to cover a broad range of experimental parameters which are not available on ground. The investigations have been performed onboard the International Space Station (ISS) with the help of the “Plasma Crystal‐3 Plus” (PK‐3 Plus) laboratory. It was perfectly suited for the formation of large stable liquid and crystalline systems and provided interesting insights into processes like crystallisation and melting, laning in binary mixtures, electrorheological effects due to ac electric fields and projectile interaction with a strongly coupled complex plasma cloud. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Insight into the Role of Ligands in the Yellow Luminescence of Zinc Oxide Nanocrystals
Authors: Spataro Gregory , Dazzazi Anass , Fortuny Samantha , Champouret Yohan , Coppel Yannick , Rubio‐Garcia Javier , Bouhaouss Ahmed , Gauffre Fabienne , Kahn Myrtil L. 
Published: February 2016

AbstractThe influence of the composition of the ligand shell on the yellow emission of ZnO nanocrystals (NCs) is reported. The ligand shell was modified either by a change of solvent or by the exchange of the primary alkylamine ligand with an alkylthiol ligand. The changes of the composition of the ligand shell were analyzed by NMR spectroscopy and isothermal titration calorimetry (ITC) and were related to the variation of the visible emission of the ZnO NCs. We demonstrate that the emission wavelength of ZnO is not affected by the medium or the type of ligand at the surface of the NCs; this suggests that the nature of the emitting site is not altered by the environment. However, the quantum yield of this emission is strongly dependent on the composition of the ligand shell, and this implies that the number of emitting sites or their lifetime is varied. This study highlights the possible modification of the optical properties of ZnO NCs through the modification of the surface with organic molecules and paves the way to the application of these ZnO NCs for optical sensors.
RuII(η6‐p‐cymene) Complexes of Bioactive 1,2‐Benzothiazines: Protein Binding vs. Antitumor Activity
Authors: Ashraf Adnan , Kubanik Mario , Aman Farhana , Holtkamp Hannah , Söhnel Tilo , Jamieson Stephen M. F. , Hanif Muhammad , Siddiqui Waseeq Ahmad , Hartinger Christian G. 
Published: February 2016

Abstract1,2‐Benzothiazine‐3‐carboxamide 1,1‐dioxide derivatives such as meloxicam are known to display numerous pharmacological activities. We prepared a series of 4‐hydroxy‐2‐alkyl‐2H‐benzo[e][1,2]thiazine‐3‐carboxamide 1,1‐dioxide ligands 1a–f and their Ru(η6‐p‐cymene) complexes 2a–f, inspired by synergistic effects observed with other bioactive ligands coordinated to metal centres. The molecular structures of 1a, 2a, and 2b were determined by X‐ray diffraction analyses. The stability of the metal complexes was characterized in DMSO and DMSO/H2O on the basis of 1H NMR spectroscopy and their protein binding capabilities were studied using mass spectrometry. In vitro cytotoxicities of the Ru complexes were determined against human colorectal carcinoma (HCT116), non‐small cell lung carcinoma (NCI‐H460) and cervical carcinoma (SiHa) cell lines. The low levels of biological activity observed for these Ru complexes were put into context by considering their chemical reactivity with proteins. The binding of proteins resulted in cleavage of the benzothiazine backbone when the complex was present in concentrations equimolar with respect to protein.
Periodicity and Covalency of [MX2]– (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes
Authors: Xu Cong‐Qiao , Xiong Xiao‐Gen , Li Wan‐Lu , Li Jun 
Published: February 2016

AbstractCovalency and ionicity are key concepts in chemical science. Here we report a systematic investigation of the electronic structures and chemical bonding of [MX2]– (M = Cu, Ag, Au, Rg; X = H, Cl, CN) to illustrate the periodicity and covalency of the group 11 binary compounds. Various modern chemical bonding theories have been utilized to analyze the interactions between the metal ions and ligands. The energy decomposition approach (EDA) results suggest that the strength of the metal–ligand bonding in [MX2]– increases from Cu to Rg. Both relativistic effects and electron correlation play vital roles in the periodicity and enhancement of covalency in the heavier binary complexes. A gradual transition from Cu–X bonding with apparent ionic character to Rg–X bonding with relatively strong covalent character has been revealed from the chemical bonding analyses. The covalency of the M–X bond is enhanced by the strong relativistic effects of the metal and the decreased electronegativity of the ligands. In all the complexes studied, the monovalent metal(I) atoms interact with the neighboring atoms through significant s–d hybridizations. Spin–orbit coupling is found to be significant in [RgX2]–, and the splitting energy of the spinors is as large as 2.5 eV.
Testing the subtractive pattern of cultural identification
Authors: de la Sablonnière Roxane , Amiot Catherine E. , Cárdenas Diana , Sadykova Nazgul , Gorborukova Galina L. , Huberdeau Marie‐Elaine 
Published: February 2016

AbstractIdentity integration, and more specifically, the subtractive pattern of cultural identification, is investigated in this article. This pattern is hypothesized to occur when individuals integrate a new group identity of higher and legitimate status than their original identity, resulting in lower identification with the original group. The first study examined how relative status predicts the subtractive pattern of identification in immigrants living in Canada. Studies 2 and 3—conducted among Kyrgyz and Canadian participants—extended these results by measuring the impact of legitimacy on the subtractive pattern of identification. Results support the hypothesis that the subtractive pattern of identification takes place when the new identity has a higher and legitimate status compared with the original one, highlighting the possible different patterns of identity integration.
Comparative study of cationic and anionic dye removal from aqueous solutions using sawdust‐based adsorbent
Authors: Doltabadi Maryam , Alidadi Hossein , Davoudi Mojtaba 
Published: February 2016

The treated sawdust was examined to discover its ability in adsorption of Basic Red 46 (BR46) and Reactive Red 196 (RR196). Response surface methodology was employed to evaluate the effects of initial dye concentration, solution pH, adsorbent dosage, and contact time on the process. The experimental results showed the maximum removal of 99.72 and 98.82% for BR46 and RR196, respectively. The percentage of dye removal decreased with increasing initial dye concentration. The alkaline pH for BR46 cationic dye and the acidic pH for RR196 favored the dye adsorption. The maximum removal rate was attained at the adsorbent dosage of 4 g L–1 for BR46 and 4.5 g L–1 for RR196 within the equilibrium time of 40 and 55 min, respectively. The Langmuir model best described the data with predicting the maximum adsorption capacity of 13.94 and 13.39 mg g–1 for BR46 and RR196, respectively. Kinetic studies revealed the pseudo‐second order kinetic model best fitted the experimental results, suggesting that the chemisorption controlled adsorption of both dyes onto treated sawdust. The findings revealed that the sawdust as a recycled waste could be used for efficient removal of cationic and anionic dyes from aqueous solutions. © 2016 American Institute of Chemical Engineers Environ Prog, 35: 1078–1090, 2016
Retrospective Testing of Mortality Forecasting Methods for the Projection of Very Elderly Populations in Australia
Authors: Terblanche Wilma 
Published: February 2016

AbstractThe purpose of this paper is to present the results of retrospective tests of various extrapolative methods to forecast adult mortality and very elderly populations for Australia. Direct extrapolation methods tested include the Geometric method, Ediev variant, Lee‐Carter method, BMS variant and a relational model. Indirect methods include the extrapolation of parameters of models fitted to the age profile of death rates and a new method involving the extrapolation of features of death frequency distributions namely the modal age and concentration. The geometric, Ediev and Lee‐ Carter BMS methods were very successful in projecting death rates and very elderly populations. Differences between these methods were small. The extrapolation of parametric functions proved successful for males but less so for females. Very elderly populations can be viably projected by directly extrapolating death rates by age when rates of decline in death rates show consistent relationships between ages and are stable over time. Copyright © 2016 John Wiley & Sons, Ltd.
Optimization of the Perturbation Amplitude for Impedance Measurements in a Commercial PEM Fuel Cell Using Total Harmonic Distortion
Authors: Giner‐Sanz J. J. , Ortega E. M. , Pérez‐Herranz V. 
Published: February 2016

AbstractOne of the most important measurement parameters in electrochemical impedance spectroscopy (EIS) is the perturbation amplitude. The optimum perturbation amplitude value corresponds with a balance between the signal‐to‐noise ratio improvement and the reduction of the harmonic generation due to nonlinear effects. Therefore, the optimum perturbation amplitude is the maximum amplitude that ensures a linear response of the system. Two strategies were considered in this work, i.e., a constant amplitude strategy and a frequency dependent amplitude strategy. On the one hand, for the constant amplitude strategy, the optimum perturbation amplitude for EIS measurements of an individual cell of a commercial PEM fuel cell stack was determined. In order to fulfill this aim, the impedance spectra (at different DC currents) of the individual cell of the commercial PEM fuel cell stack were measured using different perturbation amplitudes. The total harmonic distortion of the recorded voltage signal was determined in each case, applying a FFT based method. The optimum amplitude for each DC current corresponds to the amplitude that minimizes the critical total harmonic distortion value. On the other hand, for the frequency dependent amplitude strategy, the optimum amplitude at each frequency for EIS measurements of an individual cell of a commercial PEM fuel cell stack was determined.
Hippocampal gray matter volume in bilateral vestibular failure
Authors: Göttlich Martin , Jandl Nico M. , Sprenger Andreas , Wojak Jann F. , Münte Thomas F. , Krämer Ulrike M. , Helmchen Christoph 
Published: February 2016

AbstractBilateral vestibular failure (BVF) is a severe chronic disorder of the labyrinth or the eighth cranial nerve characterized by unsteadiness of gait and disabling oscillopsia during head movements. According to animal data, vestibular input to the hippocampus is proposed to contribute to spatial memory and spatial navigation. Except for one seminal study showing the association of impaired spatial navigation and hippocampal atrophy, patient data in BVF are lacking. Therefore, we performed a voxel‐wise comparison of the hippocampal gray matter volume (GMV) in a clinically representative sample of 27 patients with incomplete BVF and 29 age‐ and gender‐matched healthy controls to test the hypothesis of hippocampal atrophy in BVF. Although the two groups did not generally differ in their hippocampal GMV, a reduction of GMV in the bilateral hippocampal CA3 region was significantly correlated with increased vestibulopathy‐related clinical impairment. We propose that GMV reduction in the hippocampus of BVF patients is related to the severity of vestibular‐induced disability which is in line with combined hippocampal atrophy and disorders of spatial navigation in complete vestibular deafferentation due to bilateral nerve section. Clinically, however, the most frequent etiologies of BVF cause incomplete lesions. Accordingly, hippocampus atrophy and deficits in spatial navigation occur possibly less frequently than previously suspected. Hum Brain Mapp 37:1998–2006, 2016. © 2016 Wiley Periodicals, Inc.
Pleurotus ostreatus spent mushroom substrate for the degradation of polycyclic aromatic hydrocarbons: the case study of a pilot dynamic biopile for the decontamination of a historically contaminated soil
Authors: Di Gregorio Simona , Becarelli Simone , Siracusa Giovanna , Ruffini Castiglione Monica , Petroni Giulio , Masini Gualtiero , Gentini Alessandro , de Lima e Silva Mara Rúbia , Lorenzi Roberto 
Published: February 2016

AbstractBACKGROUNDPolycyclic aromatic hydrocarbons (PAHs) are hazardous contaminants. Bio‐based technology is among recommended practices for the recovery of PAH contaminated matrices. The objective of the study was to validate the exploitation of spent mushroom substrate (SMS), an organic waste deriving from the industrial production of Pleurotus ostreatus, as bulking agent in a dynamic biopile pilot plant, because of the SMS potential oxidative capacity towards aromatic recalcitrant compounds. The dynamic biopile pilot plant treated 7 tons of a historically PAH contaminated soil (6469 ± 423 mg PAHs kg−1), classified as dangerous waste.RESULTSThe mixing of SMS with soil was mandatory for the depletion of PAHs, which after 8 months, were at significantly lower concentrations (112 ± 5 mg PAHs kg−1). The treated soil was capable of reintroduction to the industrial site of origin. However, a residual genotoxicity of soil elutriates at the end of the process was measured on root tips of Vicia faba L.CONLUSIONSThe SMS derived from the industrial production of P. ostreatus is exploitable as a versatile low cost organic substrate with oxidative capacity towards PAHs and its exploitation as a bulking agent in biopiles is advantageous for the disposal of the organic waste. © 2016 Society of Chemical Industry
Association between days to complete inpatient discharge summaries with all‐payer hospital readmissions in Maryland
Authors: Hoyer Erik H. , Odonkor Charles A. , Bhatia Sumit N. , Leung Curtis , Deutschendorf Amy , Brotman Daniel J. 
Published: February 2016

OBJECTIVEHospital discharge summaries can provide valuable information to future providers and may help to prevent hospital readmissions. We sought to examine whether the number of days to complete hospital discharge summaries is associated with 30‐day readmission rate.PATIENTS AND METHODSThis was a retrospective cohort study conducted on 87,994 consecutive discharges between January 1, 2013 and December 31, 2014, in a large urban academic hospital. We used multivariable logistic regression models to examine the association between days to complete the discharge summary and hospital readmissions while controlling for age, gender, race, payer, hospital service (gynecology–obstetrics, medicine, neurosciences, oncology, pediatrics, and surgical sciences), discharge location, length of stay, expected readmission rate in Maryland based on diagnosis and illness severity, and the Agency for Healthcare Research and Quality Comorbidity Index. Days to complete the hospital discharge summary—the primary exposure variable—was assessed using the 20th percentile (>3 vs ≤3 days) and as a continuous variable (odds ratio expressed per 3‐day increase). The main outcome was all‐cause readmission to any acute care hospital in Maryland within 30 days.RESULTSAmong the 87,994 patients, there were 14,248 (16.2%) total readmissions. Discharge summary completion >3 days was significantly associated with readmission, with adjusted odds ratio (OR) (95% confidence interval [CI]) of 1.09 (1.04 to 1.13, P = 0.001). We also found that every additional 3 days to complete the discharge summary was associated with an increased adjusted odds of readmission by 1% (OR: 1.01, 95% CI: 1.00 to 1.01, P < 0.001).CONCLUSIONLonger days to complete discharge summaries were associated with higher rates of all‐cause hospital readmissions. Timely discharge summary completion time may be a quality indicator to evaluate current practice and as a potential strategy to improve patient outcomes. Journal of Hospital Medicine 2016;11:393–400. 2016 Society of Hospital Medicine
Biexponential diffusion alterations in the normal‐appearing white matter of glioma patients might indicate the presence of global vasogenic edema
Authors: Horváth Andrea , Perlaki Gábor , Tóth Arnold , Orsi Gergely , Nagy Szilvia , Dóczi Tamás , Horváth Zsolt , Bogner Péter 
Published: February 2016

PurposeTo investigate normal‐appearing white matter (NAWM) microstructure of glioma patients with biexponential diffusion analysis in order to reveal the nature of diffusion abnormalities and to assess whether they are region‐specific or global.Materials and MethodsTwenty‐four newly diagnosed glioma patients (grade II–IV) and 24 matched control subjects underwent diffusion‐weighted imaging at 3T. Diffusion parameters were calculated using monoexponential and biexponential models. Apparent diffusion coefficient (ADC) values were measured in the entire NAWM of the hemisphere contralateral and ipsilateral to the tumor. In the contralateral NAWM, regional ADC values were assessed in the frontal, parietal, occipital, and temporal NAWM.ResultsADCmono and ADCfast were significantly higher than control values in all investigated regions except the temporal NAWM (P < 0.04). ADCslow was significantly increased in the total contralateral, frontal, and parietal NAWM (P < 0.03), while pslow was decreased in both total hemispheric NAWM and the parietal NAWM of glioma patients compared to controls (P < 0.04). ADCmono, ADCfast, ADCslow, and pslow were significantly different among the NAWM of the four lobes of the contralateral hemisphere in both groups (P < 0.0001), and these regional differences were similar in patients and controls (P > 0.05). Hemispheric ADCmono and pslow differences were different between groups (P < 0.05).ConclusionGlobally altered diffusion parameters suggest the presence of global vasogenic edema in the NAWM of glioma patients, which is further supported by the finding that regional differences in patients follow those found in controls. Alternatively, some tumor infiltration might contribute to diffusion abnormalities in the NAWM, especially in the tumor‐affected hemisphere. J. Magn. Reson. Imaging 2016;44:633–641.
Meat batter production in an extended vane pump–grinder injecting curing salt solutions to reduce energy requirements: variation of curing salt amount injected with the solution
Authors: Irmscher Stefan B , Terjung Eva‐Maria , Gibis Monika , Herrmann Kurt , Kohlus Reinhard , Weiss Jochen 
Published: February 2016

AbstractBACKGROUNDThe integration of a nozzle in an extended vane pump–grinder system may enable the continuous injection of curing salt solutions during meat batter production. The purpose of this work was to examine the influence of the curing salt amount injected with the solution (0–100%) on protein solubilisation, water‐binding, structure, colour and texture of emulsion‐type sausages.RESULTSThe amount of myofibrillar protein solubilised during homogenisation varied slightly from 33 to 36 g kg−1. Reddening was not noticeably impacted by the later addition of nitrite. L* ranged from 66.9 ± 0.3 to 67.8 ± 0.3, a* from 10.9 ± 0.1 to 11.2 ± 0.1 and b* from 7.7 ± 0.1 to 8.0 ± 0.1. Although softer sausages were produced when only water was injected, firmness increased with increasing curing salt amount injected and was similar to the control when the full amount of salt was used. The substitution of two‐thirds of ice with a liquid brine may enable energy savings due to reduced power consumptions of the extended vane pump–grinder system by up to 23%.CONCLUSIONThe injection of curing salt solutions is feasible without affecting structure and colour negatively. This constitutes a first step towards of an ‘ice‐free’ meat batter production allowing for substantial energy savings due to lower comminution work. © 2016 Society of Chemical Industry