bluuebunny/crossref_metadata_2025_split huggingface dataset:
Visible‐Light‐Mediated [4+2] Cycloaddition of Styrenes: Synthesis of Tetralin Derivatives
Authors: Wang Leifeng , Wu Fengjin , Chen Jiean , Nicewicz David A. , Huang Yong 
Published: May 2017

AbstractWe report a formal [4+2] cycloaddition reaction of styrenes under visible‐light catalysis. Two styrene molecules with different electronic or steric properties were found to react with each other in good yield and excellent chemo‐ and regioselectivity. This reaction provides direct access to polysubstituted tetralin scaffolds from readily available styrenes. Sophisticated tricyclic and tetracyclic tetralin analogues were prepared in high yield and up to 20/1 diasteroselectivity from cyclic substrates.
Calcium Hydride Reactivity: Formation of an Anionic N‐Heterocyclic Olefin Ligand
Authors: Causero Andrea , Elsen Holger , Pahl Jürgen , Harder Sjoerd 
Published: May 2017

AbstractAn anionic N‐heterocyclic olefin ligand was serendipitously obtained by reaction of an amidinate calcium hydride complex with 1,3‐dimethyl‐2‐methyleneimidazole (NHO). Instead of anticipated addition to the polarized C=CH2bond to form an unstabilized alkylcalcium complex, deprotonation of the NHO ligand in the backbone was observed. Preference for deprotonation versus addition is explained by loss of aromaticity in the latter conversion. Theoretical calculations demonstrate the substantially increased ylidic character of this anionic NHO ligand which, like N‐heterocyclic dicarbenes, shows strong bifunctional coordination.
A photochemical route to ferrocenyl‐substituted ferrapyrrolinone complexes
Authors: Jha Badri Nath , Raghuvanshi Abhinav , Joshi Raj Kumar , Mobin Shaikh M. , Mathur Pradeep 
Published: May 2017

In the presence of iron pentacarbonyl, photochemical reaction between phenylisocyanate and ferrocenylacetylene results in ferrapyrrolinone complex [Fe2(CO)6(μ2‐η3‐FcC═C(H)C(O)NPh)] (1) and maleimide 3‐ferrocenyl‐1‐phenyl‐1H‐pyrrole‐2,5‐dione (2). Under similar experimental conditions, ferrocenyl−/phenyl‐substituted butadiyne primarily shows the activation of only one C☰C bond and results in ferrapyrrolinone complexes [Fe2(CO)6(μ2‐η3‐FcC═C(C☰CR)C(O)NPh)] (3, R = Fc; 3a, R = Ph), maleimides 3‐ferrocenyl‐1‐phenyl‐4‐(ferrocenylethynyl)‐1H–pyrrole‐2,5‐dione (5) and 3‐ferrocenyl‐1‐phenyl‐4‐(phenylethynyl)‐1H–pyrrole‐2,5‐dione (5a) and [Fe2(CO)6(μ2‐η3‐FcC═C(R)C(O)NPh)] (4; R = 3‐ferrocenyl‐1‐phenyl‐1H‐pyrrole‐2,5‐dione). Compound 4 consists of ferrapyrrolinone and a maleimide unit, formed by the activation of both C☰C bonds of diferrocenylbutadiyne. Activation of both C☰C bonds in a substituted butadiyne is a rare observation. Formation of the ferrapyrrolinone compounds is an advance over the earlier reported methods which generally use internal alkynes and involve prior synthesis of other clusters.
Effects of silica nanoparticles on the mean drop size and drop‐size distribution in a Scheibel extraction column
Authors: Houshyar Shahrokh , Torab‐Mostaedi Meisam , Mousavi Seyed Hamed , Moosavian Seyed Mohammad Ali 
Published: May 2017

AbstractIn this study, the effect of hydrodynamic parameters such as rotor speed, dispersed phase velocity, continuous phase velocity on the drop size distribution and the Sauter mean‐drop diameter (d32) were studied in the absence and presence of silica nanoparticles with the different weight fraction of them (0.01, 0.03 and 0.05 wt%) in a Scheibel extraction column. The experiment was conducted in a toluene/water system, and the results indicated that the effect of the rotor speed on the Sauter mean‐drop diameter was far more significant than the effect of the dispersed and continuous phase velocities. Also, the effects of the hydrodynamic parameters are more significant in lower concentration of silica nanoparticles. The log‐normal probability distribution function was used to predict the drop‐size distribution. Furthermore, some correlations were presented to anticipate the parameters of this function and the mean drop size in terms of the operating parameters and the physical properties of the systems. These equations conformed well to the empirical data. © 2017 Curtin University of Technology and John Wiley & Sons, Ltd.
Preparation and characterization of graphene‐agar and graphene oxide‐agar composites
Authors: Belay Mezigebu , Nagarale Rajaram K. , Verma Vivek 
Published: May 2017

ABSTRACTBiodegradable counterparts of petro plastics for packaging applications are highly desired due to environmental considerations. Agar can be a potential material due to its availability and biodegradability. However, moderate mechanical strength and thermal stability, in addition to poor resistance against water, needs to be addressed before agar can be commercially implemented as packaging material. As a step toward this objective, graphene oxide (GO) and reduced GO (RGO) were incorporated in agar and were solution casted in the form of films. The tensile strength was increased by 118.4% and 69.4% at 2% GO and 2% RGO loading, respectively. Higher interfacial bonding between GO and agar compared to that of RGO and agar was attributed for the observed mechanical properties. Resistance to swelling and hydrophobicity (contact angle) of the composite were improved as well when compared to pure agar. The tensile strength and the contact angle values were however, decreased after the addition of 2% GO and 2% RGO. The morphological investigation showed that the formation of pores at higher concentration of reinforcement was the contributing factor for the decrease in tensile strength. No significant change in thermal properties was observed. The transmittance value was reduced to 0% after the incorporation of GO and RGO. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45085.
Improving student engagement on programming using app development with Android devices
Authors: Fernández César , Vicente María Asunción , Galotto M. Mar , Martinez‐Rach Miguel , Pomares Alejandro 
Published: May 2017

AbstractThis work presents our experience on Android teaching at Miguel Hernández University (Elche, Spain). We decided to orientate our courses toward Android app development, and encouraged students to carry their Android phones or tablets to the classroom. The results, in terms of student motivation, satisfaction and engagement in programming have been extraordinary.
Physically inspired, interactive lightning generation
Authors: Yun Jeongsu , Son Myungbae , Choi Byungyoon , Kim Theodore , Yoon Sung‐Eui 
Published: May 2017

AbstractWe present an interactive technique for generating realistic lightning. Our method captures the main characteristics of the dielectric breakdown model, a physical model for lightning formation. Our algorithm uses a distance‐based approximation to quickly compute the electric potentials of different charge types. In particular, we use a rational function in lieu of summed potentials to better produce interesting lightning patterns. We also propose to use the waypoints commonly available in many game scenes to guide lightning shapes in complex scenes. We found that our algorithm is 2 times faster than the state‐of‐the art method with better controls on lighting shapes, and can generate realistic lightning shapes interactively.
Amphoteric Borylketenimines: Versatile Intermediates in the Synthesis of Borylated Heterocycles
Authors: Kaldas Sherif J. , O'Keefe Kowan T. V. , Mendoza‐Sanchez Rodrigo , Yudin Andrei K. 
Published: May 2017

AbstractWe report the first synthesis of amphoteric borylketenimines from ethynyl N‐methyliminodiacetic acid (MIDA) boronate and sulfonyl azides via copper catalysis. In situ trapping of these intermediates with various nucleophiles provided access to novel borylated azetidimines, iminocoumarins, amides, iminooxetanes, and amidines. The described strategy based on borylketenimines offers high levels of chemo‐ and regioselectivity, enabling the synthesis of unprecedented borylated molecules. This work highlights the unexplored utility of borylketenimines in the synthesis of potentially bioactive molecules.
Efficient treatment of actual pharmaceutical wastewater by wet oxidation process in subcritical water apparatus
Authors: Ahmad Umme Marium , Pu Yuan , Qi Weikang , Foster Neil R. , Chen Jian‐Feng , Wang Dan 
Published: May 2017

AbstractPharmaceutical wastewater is a typical persistent refractory organic industrial wastewater. In this work, a simple, one‐step method for the treatment of pharmaceutical wastewater was developed using wet oxidation (WO) in a subcritical water apparatus, with detailed studies on the effects of operating parameters, including the temperature of the system, the ratio of reactants, and pH of the wastewater. Under optimized experimental conditions, efficient treatment of actual pharmaceutical wastewater was achieved, with removal of 100 % chemical oxygen demand (COD), 98 % nitrate ion, 98 % nitrite ion, and 68 % ammonium ion. Our results suggest that the WO process, using a subcritical water apparatus, is a promising method of treatment for pharmaceutical wastewater.
Direct electrochemical regeneration of enzymatic cofactor 1,4‐NADH on a cathode composed of multi‐walled carbon nanotubes decorated with nickel nanoparticles
Authors: Ali Irshad , Ullah Nehar , McArthur Mark A. , Coulombe Sylvain , Omanovic Sasha 
Published: May 2017

AbstractMulti‐walled carbon nanotubes (MWCNTs) were grown on a stainless steel mesh and decorated with nickel nanoparticles (Ni NPs). The developed Ni NP‐MWCNT material was then used as a cathode in an electrochemical batch reactor to electrocatalytically convert NAD+ to enzymatically‐active 1,4‐NADH. The regeneration of 1,4‐NADH was studied at various electrode potentials. At electrode potential of −1.6 V, a very high recovery (relative amount of 1,4‐NADH in the product mixture) was obtained, 98 ± 1 %. In comparison, to achieve the same recovery on a non‐decorated MWCNT cathode, a much higher cathodic potential was needed (−2.3 V), establishing the importance of Ni NPs on the electrocatalytic activity in reducing NAD+ to 1,4‐NADH. It was postulated that hydrogen adsorbs on Ni NPs immobilized on MWCNTs to form Ni‐Hads, and this activated hydrogen rapidly reacts with neighbouring NAD‐radicals, preventing the dimerization of the latter species, ultimately yielding 1,4‐NADH.
Catalytic Amidation of 5‐Hydroxymethylfurfural to 2,5‐Furandicarboxamide over Alkali Manganese Oxides
Authors: Li Xiaofang , Jia Xiuquan , Ma Jiping , Xu Yongming , Huang Yizheng , Xu Jie 
Published: May 2017

Abstract2,5‐Furandicarboxamide was firstly synthesized in yield of 85% via catalytic oxidative amidation of 5‐hydroxymethylfurfural with aqueous NH3 over alkali manganese oxides of α‐MnO2/NaxMnO2. The intermediates of 5‐hydroxymethyl‐furonitrile, 2,5‐dicyanofuran, and 5‐cyano‐2‐furancarboxamide were verified and their reactivities were further examined. The kinetic analysis results showed that the transformation of intermediate product of 5‐cyano‐2‐furancarboxamide to 2,5‐furan‐dicarboxamide is a slower step, which is closely relative to the reaction temperature and basicity of catalyst.
Consistency and reproducibility of next‐generation sequencing and other multigene mutational assays: A worldwide ring trial study on quantitative cytological molecular reference specimens
Authors: Malapelle Umberto , Mayo‐de‐Las‐Casas Clara , Molina‐Vila Miguel A. , Rosell Rafael , Savic Spasenija , Bihl Michel , Bubendorf Lukas , Salto‐Tellez Manuel , de Biase Dario , Tallini Giovanni , Hwang David H. , Sholl Lynette M. , Luthra Rajyalakshmi , Weynand Birgit , Vander Borght Sara , Missiaglia Edoardo , Bongiovanni Massimo , Stieber Daniel , Vielh Philippe , Schmitt Fernando , Rappa Alessandra , Barberis Massimo , Pepe Francesco , Pisapia Pasquale , Serra Nicola , Vigliar Elena , Bellevicine Claudio , Fassan Matteo , Rugge Massimo , de Andrea Carlos E. , Lozano Maria D. , Basolo Fulvio , Fontanini Gabriella , Nikiforov Yuri E. , Kamel‐Reid Suzanne , da Cunha Santos Gilda , Nikiforova Marina N. , Roy‐Chowdhuri Sinchita , Troncone Giancarlo ,   The Molecular Cytopathology Meeting Group
Published: May 2017

BACKGROUNDMolecular testing of cytological lung cancer specimens includes, beyond epidermal growth factor receptor (EGFR), emerging predictive/prognostic genomic biomarkers such as Kirsten rat sarcoma viral oncogene homolog (KRAS), neuroblastoma RAS viral [v‐ras] oncogene homolog (NRAS), B‐Raf proto‐oncogene, serine/threonine kinase (BRAF), and phosphatidylinositol‐4,5‐bisphosphate 3‐kinase catalytic subunit α (PIK3CA). Next‐generation sequencing (NGS) and other multigene mutational assays are suitable for cytological specimens, including smears. However, the current literature reflects single‐institution studies rather than multicenter experiences.METHODSQuantitative cytological molecular reference slides were produced with cell lines designed to harbor concurrent mutations in the EGFR, KRAS, NRAS, BRAF, and PIK3CA genes at various allelic ratios, including low allele frequencies (AFs; 1%). This interlaboratory ring trial study included 14 institutions across the world that performed multigene mutational assays, from tissue extraction to data analysis, on these reference slides, with each laboratory using its own mutation analysis platform and methodology.RESULTSAll laboratories using NGS (n = 11) successfully detected the study's set of mutations with minimal variations in the means and standard errors of variant fractions at dilution points of 10% (P = .171) and 5% (P = .063) despite the use of different sequencing platforms (Illumina, Ion Torrent/Proton, and Roche). However, when mutations at a low AF of 1% were analyzed, the concordance of the NGS results was low, and this reflected the use of different thresholds for variant calling among the institutions. In contrast, laboratories using matrix‐assisted laser desorption/ionization–time of flight (n = 2) showed lower concordance in terms of mutation detection and mutant AF quantification.CONCLUSIONSQuantitative molecular reference slides are a useful tool for monitoring the performance of different multigene mutational assays, and this could lead to better standardization of molecular cytopathology procedures. Cancer Cytopathol 2017;125:615‐26. © 2017 American Cancer Society.
Uncertainty quantification of 2 models of cardiac electromechanics
Authors: Hurtado Daniel E. , Castro Sebastián , Madrid Pedro 
Published: May 2017

AbstractComputational models of the heart have reached a maturity level that render them useful for in silico studies of arrhythmia and other cardiac diseases. However, the translation to the clinic of cardiac simulations critically depends on demonstrating the accuracy, robustness, and reliability of the underlying computational models under the presence of uncertainties. In this work, we study for the first time the effect of parameter uncertainty on 2 state‐of‐the‐art coupled models of excitation‐contraction of cardiac tissue. To this end, we perform forward uncertainty propagation and sensitivity analyses to understand how variability in key maximal conductances affect selected quantities of interest, such as the action potential duration (APD90), maximum intracellular calcium concentration, cardiac stretch, and stress. Our results suggest a strong linear relationship between selected maximal conductances and quantities of interest for a variability in parameters up to 25%, which justifies the construction of linear response surfaces that are used to compute the empirical probability density functions of all the quantities of interest under study. For both electromechanical models analyzed, uncertainty in the material parameters associated to the passive mechanical response of cardiac tissue does not affect the duration of action potentials, neither the amplitude of intracellular calcium concentrations. Our results confirm the poor mechanoelectric feedback that classical models of cardiac electromechanics have, even under the presence of parameter uncertainty.
The role of angled‐tip microcatheter and microsphere injection velocity in liver radioembolization: A computational particle–hemodynamics study
Authors: Aramburu Jorge , Antón Raúl , Rivas Alejandro , Ramos Juan Carlos , Sangro Bruno , Bilbao José Ignacio 
Published: May 2017

AbstractLiver radioembolization is a promising treatment option for combating liver tumors. It is performed by placing a microcatheter in the hepatic artery and administering radiation‐emitting microspheres through the arterial bloodstream so that they get lodged in the tumoral bed. In avoiding nontarget radiation, the standard practice is to conduct a pretreatment, in which the microcatheter location and injection velocity are decided. However, between pretreatment and actual treatment, some of the parameters that influence the particle distribution in the liver can vary, resulting in radiation‐induced complications. The present study aims to analyze the influence of a commercially available microcatheter with an angled tip and particle injection velocity in terms of segment‐to‐segment particle distribution. Specifically, 4 tip orientations and 2 injection velocities are combined to yield a set of 8 numerical simulations of the particle‐hemodynamics in a patient‐specific truncated hepatic artery. For each simulation, 4 cardiac pulses are simulated. Particles are injected during the first cycle, and the remaining pulses enable the majority of the injected particles to exit the computational domain. Results indicate that, in terms of injection velocity, particles are more spread out in the cross‐sectional lumen areas as the injection velocity increases. The tip's orientation also plays a role because it influences the near‐tip hemodynamics, therefore altering the particle travel through the hepatic artery. However, results suggest that particle distribution tries to match the blood flow split, therefore particle injection velocity and microcatheter tip orientation playing a minor role in segment‐to‐segment particle distribution.
High‐Power Graphene–Carbon Nanotube Hybrid Supercapacitors
Authors: Ansaldo Alberto , Bondavalli Paolo , Bellani Sebastiano , Del Rio Castillo Antonio Esau , Prato Mirko , Pellegrini Vittorio , Pognon Grégory , Bonaccorso Francesco 
Published: May 2017

AbstractThe bulky structure of current power sources is hindering the widespread development of next‐generation electronics. Here, we propose a graphene/single wall carbon nanotube (SWCNT) hybrid structure for the realization of high‐performance supercapacitors. The devices are assembled by using 2 cm2 area hybrid graphene/SWCNT electrodes, designed by combining a scalable solution‐processing method (e.g., liquid phase exfoliation of pristine graphite and de‐bundling of SWCNTs) with dynamic spray‐gun deposition, and an aqueous electrolyte (3 m LiNO3). This architecture allows us to effectively balance the supercapacitors performance achieving remarkable electrode gravimetric capacitance and specific energy at 2 mV s−1 of 104 F g−1, 20.8 Wh kg−1, respectively, and a maximum specific power of 92.3 kW kg−1. Our results, based on industrially scalable materials production and deposition methods, represent a real breakthrough compared to state‐of‐the‐art lab‐scale devices.
A reflection on the origins, evolution, and future of PRAGMA
Authors: Arzberger Peter 
Published: May 2017

SummaryAll of the papers in this special collection have been shaped by and/or have helped shape PRAGMA. This paper, a reflection on PRAGMA, will provide additional technical, scientific, and human context to many of these papers. We hope to illustrate that it is the people who set directions by following their interests or posing questions, who make progress by honoring their commitments and who build community by establishing open communications and trust.
Thermophysical Characterization of Ionic Liquids Based on the Perfluorobutanesulfonate Anion: Experimental and Soft‐SAFT Modeling Results
Authors: Pereiro Ana B. , Llovell Fèlix , Araújo João M. M. , Santos Andreia S. S. , Rebelo Luís Paulo N. , Piñeiro Manuel M. , Vega Lourdes F. 
Published: May 2017

AbstractFluorinated ionic liquids (FILs) exhibit complex molecular behavior, where three different nanodomains (polar, hydrogenated nonpolar, and fluorinated nonpolar) have been identified by molecular simulations. Given the high number of possible anion/cation combinations, a theoretical tool able to describe the thermophysical properties of these compounds in a systematic, rapid, and accurate manner is highly desirable. We present here a combined experimental–theoretical methodology to obtain the phase, interface, and transport properties of the 1‐alkyl‐3‐methylimidazolium perfluorobutanesulfonate ([CnC1Im][C4F9SO3]) family. In addition to providing new experimental data, an extended version of the Statistical Associating Fluid Theory (soft‐SAFT) is used to describe the physicochemical behavior of the [CnC1Im][C4F9SO3] family. A mesoscopic molecular model is built based on the analysis of the chemical structures of these FILs, and supported by quantum chemical calculations to study the charge distribution of the anion, where only the basic physical features are considered. The resulting molecular parameters are related to the molecular weight, providing the basis for thermophysical predictions of similar compounds. The theory is also able to predict the minimum in the surface tension versus the length of the hydrogenated alkyl chain, experimentally found at n=8. The viscosity parameters are also in agreement with the free‐volume calculations obtained from experiments.
Fine‐needle aspiration cytology in primary cutaneous tumors
Authors: Bharani Vani , Kumar Rajesh , Gupta Nalini , Srinivasan Radhika , Rajwanshi Arvind , Nahar Uma , Dey Pranab 
Published: May 2017

BackgroundFine‐needle aspiration biopsy (FNAB) is occasionally used in the evaluation of primary skin tumors. However, in routine evaluation of any soft tissue swelling we encounter the cases of skin lesions. It is essential to know FNAB features of skin lesions.Materials and methodsWe present detailed cytomorphologic features with histologic correlation of 28 primary skin tumors, evaluated over a period of 4 years.ResultAn accurate diagnosis was provided in 42.8% cases, while benign or malignant nature was correctly established in 82.1% cases.ConclusionsThe most common cause of incorrect diagnosis was sampling error and a definitive diagnosis was not provided in adnexal tumors due to overlap of cytologic features and lack of availability of architectural features. The knowledge of cytological features of the skin adnexal tumor is helpful to avoid any mistaken diagnosis. Diagn. Cytopathol. 2017;45:681–688. © 2017 Wiley Periodicals, Inc.
Analysis of RBC‐microparticles in stored whole blood bags – a promising marker to detect blood doping in sports?
Authors: Voss Sven Christian , Jaganjac Morana , Al‐Thani Amna Mohamed , Grivel Jean‐Charles , Raynaud Christophe Michel , Al‐Jaber Hind , Al‐Menhali Afnan Saleh , Merenkov Zeyed Ahmad , Alsayrafi Mohammed , Latiff Aishah , Georgakopoulos Costas 
Published: May 2017

Blood doping in sports is prohibited by the World Anti‐Doping Agency (WADA). To find a possible biomarker for the detection of blood doping, we investigated the changes in blood stored in CPDA‐1 blood bags of eight healthy subjects who donated one unit of blood. Aliquots were taken on days 0, 14, and 35. Platelet‐free plasma was prepared and stored at −80°C until analysis on a flow cytometer dedicated for the analysis of microparticles (MPs). Changes in the number of red blood cell (RBC) ‐MPs were highly significant (p < 0.0001) with a mean of 219 (10^3/μL) on day 0 changing to 23 120 (10^3/μL) on day 14 and 29 310 (10^3/μL) on day 35. We conclude that RBC‐MPs seem to be a promising biomarker for doping control but confirmation by a transfusion study is necessary.