bluuebunny/crossref_metadata_2025_split huggingface dataset:
Room Temperature Regioselective Catalytic Hydrodefluorination of Fluoroarenes with trans‐[Ru(NHC)4H2] through a Concerted Nucleophilic Ru−H Attack Pathway
Authors: Cybulski Mateusz K. , McKay David , Macgregor Stuart A. , Mahon Mary F. , Whittlesey Michael K. 
Published: January 2017

AbstractThe efficient and highly selective room temperature hydrodefluorination (HDF) of fluoroarenes by the trans‐[Ru(IMe4)4H2] catalyst, 3, is reported. Mechanistic studies show 3 acts directly in catalysis without any ligand dissociation and DFT calculations indicate a concerted nucleophilic attack mechanism. The calculations fully account for the observed selectivities which corroborate earlier predictions regarding the selectivity of HDF.
A 19th Century “Ideal” Oil Paint Medium: A Complex Hybrid Organic–Inorganic Gel
Authors: de Viguerie Laurence , Jaber Maguy , Pasco Hélène , Lalevée Jacques , Morlet‐Savary Fabrice , Ducouret Guylaine , Rigaud Baptiste , Pouget Thierry , Sanchez Clément , Walter Philippe 
Published: January 2017

AbstractBritish 19th century painters such as J. M. W. Turner, commonly modified the properties of their paint by using gels called “gumtions”. These gels allowed them to easily tune the paint handling and drying properties. The fascinating properties of these “gumtions” were obtained by adding lead acetate to a ternary system based on mastic resin, linseed oil and turpentine. Herein, we report and investigate in depth the rheological properties of these gels as well as their structure at a molecular and supra‐molecular scale.
From microstructure to mechanical properties of compatibilized polylactide/thermoplastic starch blends
Authors: Ali Nezamzadeh Seyed , Ahmadi Zahed , Afshari Taromi Faramarz 
Published: January 2017

ABSTRACTBio‐degradable polymer blends of polylactic acid/thermoplastic starch (PLA/TPS) were prepared via direct melt blending varying order of mixing of ingredients fed into the extruder. The effect of interface interactions between PLA and TPS in the presence of maleic anhydride (MA) compatibilizer on the microstructure and mechanical properties was then investigated. The prepared PLA/TPS blends were characterized by scanning electron microscopy, differential scanning calorimetry (DSC), tensile, and rheological measurements. Morphology of PLA/TPS shows that the introduction of MA into the polymer matrix increases the presence of TPS at the interface region. DSC results revealed the reduction of glass transition temperature of PLA with contributions from both TPS and MA. The crystallization temperature was decreased by the addition of MA leading to reduction of overall crystallization of PLA/TPS blend. The mechanical measurements show that increasing MA content up to 2 wt % enhances the modulus of PLA/TPS more than 45% compared to the corresponding blends free of MA compatibilizer. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44734.
Crystallization kinetics of poly(butylene terephthalate) and its talc composites
Authors: Furushima Yoshitomo , Kumazawa Sadanori , Umetsu Hideyuki , Toda Akihiko , Zhuravlev Evgeny , Wurm Andreas , Schick Christoph 
Published: January 2017

ABSTRACTCrystallization kinetics of poly (butylene terephthalate) (non‐talc‐PBT) and its 0.1 wt % talc composites (talc‐PBT) was determined for a wide range of cooling rates and isothermal temperatures. The critical cooling rate to suppress crystallization is 2000 K s−1 for non‐talc‐PBT and 7000 K s−1 for talc‐PBT. The cooling rate dependence of the total enthalpy change and heating rate dependence of enthalpy of cold crystallization are quantitatively discussed on the basis of the Ozawa's method. For isothermal crystallization, the annealing‐temperature (Tiso) dependence of crystallization half‐time (t1/2) shows a bimodal curve with two minima. Talc shortens the t1/2 at Tiso above 340 K and acts as a heterogeneous nucleation agent. Tammann's approach revealed that the t1/2 is shortened by pre‐nucleation for non‐talc‐PBT but not for talc‐PBT. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44739.
Improving the UV resistance of aromatic poly(l,3,4‐oxadiazole) fiber using a disperse dye modified with octavinyl POSS. Part 1: Preparation of dye and dyeing
Authors: Mao Yahong , Song Qingshuang , Guan Yu 
Published: January 2017

ABSTRACTModified dyes were obtained by grafting of disperse dyes with octavinyl polyhedral oligomeric silsesquioxanes (POSS) using a Friedel‐Crafts alkylation reaction and using different ratios of POSS and the original disperse dye. The modified dyes are used to dye aromatic poly(l,3,4‐oxadiazole) (p‐POD) fiber to improve its UV resistance. Then the structure of the modified dye is characterized by Fourier transform infrared spectroscopy and NMR, and the effects of the structure of the modified dye and the dyeing conditions on the UV resistance and color strength (K/S value) of the dyed samples are investigated. The results indicated that the UV adsorption peaks of the modified dye solutions are located at the specified UV wavelengths. The UV resistance of the p‐POD fiber dyed with the modified dye (1:3) can be effectively improved, and the dyed p‐POD fiber can obtain a higher K/S value simultaneously. During the dyeing process, increasing the dyeing temperature and prolonging the dyeing time are both beneficial in improving the anti‐UV ability of the dyed p‐POD fiber; these changes can effectively promote the fixation of dye molecules into p‐POD fibers due to stimulating the motion of dye molecules and p‐POD macromolecules. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44745.
Morphological traits essential to electrospun and grafted Nylon‐6 nanofiber membranes for capturing submicron simulated exhaled breath aerosols
Authors: Reyes Catherine G. , Frey Margaret W. 
Published: January 2017

ABSTRACTAs contagious bio‐aerosols continue to impact our society, we examine how the morphological traits of large‐scale (15 cm × 93 cm), uniformly thick, electrospun nylon membranes can contribute to the ongoing development of diagnostic, sensor driven, face masks for capturing exhaled breath content. In our study, we compare the capture efficiencies of three types of large‐scale Nylon‐6 nanofiber membranes against those of commercial control textiles for capturing in‐lab simulated salt breath aerosols. Furthermore, samples from the Nylon membranes were grafted with acrylic acid to determine the effects of membrane functionalization on capture efficiency. All nongrafted electrospun Nylon membranes captured 39% to 50% more salinated aerosol than the woven and nonwoven controls, despite weighing nearly 20× less. Ultimately, the nanofiber membranes were found to be far more robust during aerosol capture. Although the grafted membranes underperformed compared to the nongrafted ones, they still captured 20% to 40% more aerosol content sized between 3.5 and 6.0 µm (the known size range of exhaled aerosol from typical human saliva) than the woven controls. The fabrication, functionalization, and exhaled aerosol capture of these large‐scale nanofiber membranes underscores the importance of assessing the lifetime, and usability, of electrospun materials before future integration with diagnostic sensing platforms can be successfully achieved. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44759.
Effect of changing tropical easterly jet, low level jet and quasi‐biennial oscillation phases on Indian summer monsoon
Authors: Rai P. , Dimri A. P. 
Published: January 2017

AbstractUsing the National Center for Environmental Prediction and National Center for Atmospheric Research (NCEP/NCAR) reanalysis wind and homogeneous Indian summer monsoon (ISM) rainfall data during June, July, August and September (JJAS) for the period of 1953–2012, a long‐term trend has been extracted in the tropical easterly jet (TEJ) and lower level jet (Somali jet/LLJ) along with the rainfall trend over Indian region using empirical mode decomposition (EMD) technique. The zonal wind speed at 100 hPa shows an increasing trend, while a decreasing trend is observed at 850 hPa. The quasi‐biennial oscillation (QBO) phases, i.e. west and east phase, show a clear difference in wind anomalies at 100 and 850 hPa. A good (bad) monsoon year during the west (east) phase is confirmed on the basis of wind anomalies, velocity potential and divergent wind.
Development of efficient stop planning optimization process for high‐speed rail systems
Authors: Lai Yung‐Cheng , Shih Mei‐Cheng , Chen Guei‐Hao 
Published: January 2017

SummaryThe Taiwan High Speed Rail (THSR) has recently added three additional stations to its original network. Although the three additional stations can improve accessibility to the system, these new stations can present difficulties in the transportation planning process, particularly for planning of train stops. The additional stations may benefit some passengers, but may also lengthen the travel time for the other passengers. Therefore, the main challenge faced by THSR is finding an efficient way to design appropriate stopping patterns. Past studies on stop planning usually adopted meta‐heuristics or decomposition methods to solve this complex problem. Although these solution techniques can improve solution efficiency, none of them can guarantee the optimality of the solution and capture the transfer movement of different stopping patterns. In this research, we proposed an innovative network structure to address complex stop planning problems for high‐speed rail systems. Given its special network structure, two binary integer programming models were developed to simultaneously form and determine the optimal stopping patterns for real‐world THSR stop planning problems. An optimization process was also developed to accurately estimate the station transfer time corresponding to the variation in stopping patterns and passenger flow. Results of the case studies suggest that the proposed binary integer programming models exhibit superior solution quality and efficiency over existing exact optimization models. Consequently, using this stop planning optimization process can help high‐speed rail system planners in designing optimal stopping patterns that correspond to passenger demand. Copyright © 2017 John Wiley & Sons, Ltd.
Electrochemical techniques reveal that total ammonium stress increases electron flow to anode respiration in mixed‐species bacterial anode biofilms
Authors: Mahmoud Mohamed , Parameswaran Prathap , Torres César I. , Rittmann Bruce E. 
Published: January 2017

ABSTRACTWhen anode‐respiring bacteria (ARB) respire electrons to an anode in microbial electrochemical cells (MXCs), they harvest only a small amount of free energy. This means that ARB must have a high substrate‐oxidation rate coupled with a high ratio of electrons used for respiration compared to total electrons removed by substrate utilization. It also means that they are especially susceptible to inhibition that slows anode respiration or lowers their biomass yield. Using several electrochemical techniques, we show that a relatively high total ammonium‐nitrogen (TAN) concentration (2.2 g TAN/L) induced significant stress on the ARB biofilms, lowering their true yield and forcing the ARB to boost the ratio of electrons respired per electrons consumed from the substrate. In particular, a higher respiration rate, measured as current density (j), was associated with slower growth and a lower net yield, compared to an ARB biofilm grown with a lower ammonium concentration (0.2 g TAN/L). Further increases in influent TAN (to 3 and then to 4.4 g TAN/L) caused nearly complete inhibition of anode respiration. However, the ARB could recover from high‐TAN inhibition after a shift of the MXC's feed to 0.2 g TAN/L. In summary, ARB biofilms were inhibited by a high TAN concentration, but could divert more electron flow toward anode respiration with modest inhibition and recover when severe inhibition was relieved. Biotechnol. Bioeng. 2017;114: 1151–1159. © 2017 Wiley Periodicals, Inc.
Human pathogens in plant biofilms: Formation, physiology, and detection
Authors: Ximenes Eduardo , Hoagland Lori , Ku Seockmo , Li Xuan , Ladisch Michael 
Published: January 2017

ABSTRACTFresh produce, viewed as an essential part of a healthy life style is usually consumed in the form of raw or minimally processed fruits and vegetables, and is a potentially important source of food‐borne human pathogenic bacteria and viruses. These are passed on to the consumer since the bacteria can form biofilms or otherwise populate plant tissues, thereby using plants as vectors to infect animal hosts. The life cycle of the bacteria in plants differs from those in animals or humans and results in altered physiochemical and biological properties (e.g., physiology, immunity, native microflora, physical barriers, mobility, and temperature). Mechanisms by which healthy plants may become contaminated by microorganisms, develop biofilms, and then pass on their pathogenic burden to people are explored in the context of hollow fiber microfiltration by which plant‐derived microorganisms may be recovered and rapidly concentrated to facilitate study of their properties. Enzymes, when added to macerated plant tissues, hydrolyze or alter macromolecules that would otherwise foul hollow‐fiber microfiltration membranes. Hence, microfiltration may be used to quickly increase the concentration of microorganisms to detectable levels. This review discusses microbial colonization of vegetables, formation and properties of biofilms, and how hollow fiber microfiltration may be used to concentrate microbial targets to detectable levels. The use of added enzymes helps to disintegrate biofilms and minimize hollow fiber membrane fouling, thereby providing a new tool for more time effectively elucidating mechanisms by which biofilms develop and plant tissue becomes contaminated with human pathogens. Biotechnol. Bioeng. 2017;114: 1403–1418. © 2017 Wiley Periodicals, Inc.
Long‐term follow‐up of autogenous tooth bone graft blocks with dental implants
Authors: Kim Young‐Kyun , Pang Kang‐Mi , Yun Pil‐Young , Leem Dae‐Ho , Um In‐Woong 
Published: January 2017

Key Clinical MessageDemineralized dentin matrix block (ABTB: Autogenous Tooth Bone Graft Block) is 3‐D scaffold with same components and geometry with alveolar bone. ABTB is well incorporated and remodelled into cortico‐cancellous bone with dental implant. The shape and volume were maintained with little marginal bone loss after average 44 months of follow‐up.
Effects of Surface Modification on the Catalytic Performances of Nickel Sulfide Nanocatalysts for Residue Hydrocracking: A Monte Carlo Simulation and Experimental Study
Authors: Du Hui , Liu Dong , Zhang Xiaodong , Chen Zhaojun , Xia Haibo , Lu Fuwei , Zhang Yadong , Xia Kai , Jia Rui 
Published: January 2017

AbstractSaturates, aromatics, resin, and C7 asphaltene (SARA) fractions of feedstock were analyzed systematically, and molecular models were constructed. The Monte Carlo method was utilized to investigate the intermolecular interactions between SARA fractions and the ligands absorbed on nickel sulfide nanocatalysts. Additionally, the structural characteristics of the hydrocracked products were analyzed by using elemental analysis, 1H NMR spectroscopy, and FTIR spectroscopy to study the effect of surface modification on the catalytic performances of nickel sulfide nanocatalysts. Simulation results reveal that oleic acid and 1‐dodecanethiol have a better miscibility with aromatic fractions of residue than cetyltrimethyl ammonium bromide and that oleic acid has a high affinity and selectivity to C7 asphaltene. Adsorption experiments show that nickel sulfide nanocatalysts modified with oleic acid and 1‐dodecanethiol present a certain “core affinity” in the diffusion of residue colloid, which leads to a higher catalyst concentration in C7 asphaltene than the average value in the feedstock. Subsequently, experimental data demonstrate that surface modification with oleic acid and 1‐dodecanethiol enhances the catalytic activity of nickel sulfide nanocatalysts, which also facilitates the hydrogenation of C7 asphaltene. Furthermore, nickel sulfide nanocatalysts modified with oleic acid show the best hydrogenation and anticoke activity because of the affinity between oleic acid and C7 asphaltene.
A Divalent Pentastable Redox‐Switchable Donor–Acceptor Rotaxane
Authors: Schröder Hendrik V. , Hupatz Henrik , Achazi Andreas J. , Sobottka Sebastian , Sarkar Biprajit , Paulus Beate , Schalley Christoph A. 
Published: January 2017

AbstractDonor–acceptor materials with small HOMO–LUMO gaps are important in molecular electronics, but are often difficult to synthesise. A simple and efficient way to position tetrathiafulvalene (TTF) as the donor and naphthalene diamide (NDI) as the acceptor in close proximity to each other in a divalent crown/ammonium pseudo[2]rotaxane is presented. The divalent design provides high chelate cooperativity and much stronger binding compared with a monovalent analogue. The pseudo[2]rotaxane was then doubly interlocked by stoppering it in a catalyst‐free 1,3‐dipolar cycloaddition. UV/Vis and cyclic voltammetry experiments with the resulting [2]rotaxane revealed the optoelectronic properties of an intramolecular charge transfer with a small HOMO–LUMO energy gap. Redox‐switching experiments showed the rotaxane to be pentastable. DFT calculations provided insights into the electronic structures of the five redox states.
4,7‐Bis[3‐(dimesitylboryl)thien‐2‐yl]benzothiadiazole: Solvato‐, Thermo‐, and Mechanochromism Based on the Reversible Formation of an Intramolecular B−N Bond
Authors: Shimogawa Hiroyuki , Yoshikawa Osamu , Aramaki Yoshitaka , Murata Michihisa , Wakamiya Atsushi , Murata Yasujiro 
Published: January 2017

Abstract4,7‐Bis‐[3‐(dimesitylboryl)thien‐2‐yl]benzothiadiazole (1) and monoborylated derivative 2 were synthesized and their chromic behavior was investigated. Photophysical measurements, single‐crystal XRD analysis, and theoretical calculations revealed that an intramolecular B−N coordination bond formed reversibly. The equilibrium of this reversible bond formation depends on the solid‐state structure, solvent, temperature, and mechanical forces, and leads to significant changes in the electronic structure and chromic behavior of these molecules. The responsiveness toward external stimuli, resulting in the reversible formation of open and closed forms of this system, is achieved through weak intramolecular B−N coordination bonds induced by the steric bulk of the mesityl groups on the boron centers.
Cancer preventive services, socioeconomic status, and the Affordable Care Act
Authors: Cooper Gregory S. , Kou Tzuyung Doug , Dor Avi , Koroukian Siran M. , Schluchter Mark D. 
Published: January 2017

BACKGROUNDOut‐of‐pocket expenditures are thought to be an important barrier to the receipt of cancer preventive services, especially for those of a lower socioeconomic status (SES). The Affordable Care Act (ACA) eliminated out‐of‐pocket expenditures for recommended services, including mammography and colonoscopy. The objective of this study was to determine changes in the uptake of mammography and colonoscopy among fee‐for‐service Medicare beneficiaries before and after ACA implementation.METHODSUsing Medicare claims data, this study identified women who were 70 years old or older and had not undergone mammography in the previous 2 years and men and women who were 70 years old or older, were at increased risk for colorectal cancer, and had not undergone colonoscopy in the past 5 years. The receipt of procedures in the 2‐year period before the ACA's implementation (2009‐2010) and after its implementation (2011 to September 2012) was also identified. Multivariate generalized estimating equation models were used to determine the independent association and county‐level quartile of median income and education with the receipt of testing.RESULTSFor mammography, a lower SES quartile was associated with less uptake, but the post‐ACA disparities were smaller than those in the pre‐ACA period. In addition, mammography rates increased from the pre‐ACA period to the post‐ACA period in all SES quartiles. For colonoscopy, in both the pre‐ and post‐ACA periods, there was an association between uptake and educational level and, to some extent, income. However, there were no appreciable changes in colonoscopy and SES after implementation of the ACA.CONCLUSIONSThe removal of out‐of‐pocket expenditures may overcome a barrier to the receipt of recommended preventive services, but for colonoscopy, other procedural factors may remain as deterrents. Cancer 2017;123:1585–1589. © 2017 American Cancer Society.
Evaluation of uncertainties for CIELAB color coordinates
Authors: Wübbeler Gerd , Campos Acosta Joaquin , Elster Clemens 
Published: January 2017

AbstractCIELAB color coordinates are characteristics of visible object's spectra widely used in color science, and a reliable evaluation of the uncertainty associated with measured color coordinates is desirable. The calculation of CIELAB color coordinates requires the application of a nonlinear transformation. We consider two ways to calculate the uncertainty of CIELAB color coordinates that originates from the uncertainty of the observed spectrum. The first approach is based on a linearization of the nonlinear transformation and a propagation of variances and covariances. The second approach is a Monte Carlo procedure that completely accounts for the nonlinearity of the transformation. While the approach based on linearization results in analytical formulas, the adequacy of linearization ought to be checked and the proposed Monte Carlo method can serve as a reference method for this purpose. We illustrate such proceeding in a large range of scenarios and explore those cases for which the method based on linearization may safely be applied.
Docusate Ionic Liquids: Effect of Cation on Water Solubility and Solvent Extraction Behavior
Authors: Depuydt Daphne , Dehaen Wim , Binnemans Koen 
Published: January 2017

AbstractIonic liquids with the docusate (dioctyl sulfosuccinate or DOSS) anion are described. Docusate is incorporated into several phosphonium ionic liquids, including tetrabutylphosphonium and phosphonium cations functionalized with an ester, carboxylic acid, or ethylene glycol group. All synthesized ionic liquids are immiscible with water except the compound with the ethylene glycol moiety in the cation, [P444E3][DOSS]. This ionic liquid exhibits a lower critical solution temperature phase behavior upon mixing with water, to yield a homogeneous phase at temperatures below 19 °C, resulting in fast kinetics for homogeneous liquid–liquid extraction. The metal extraction capabilities for both divalent and trivalent metal ions are compared for this thermomorphic ionic liquid and the other hydrophobic docusate ionic liquids in an initial screening test. [P444E3][DOSS] is selected to perform separations on the Sm/Co and La/Ni pairs, because of their relevance in the recycling of samarium cobalt magnets and nickel metal hydride batteries. The extraction mechanism is studied, and stripping of the metals is investigated.