bluuebunny/crossref_metadata_2025_split huggingface dataset:
Study of Parameters Influencing Fluid Flow and Wall Hot Spots in Rotary Kilns using CFD
Authors: Elattar Hassan F. , Specht Eckehard , Fouda Ali , Bin‐Mahfouz Abdullah S. 
Published: November 2015

AbstractIn this paper, 3‐D‐CFD simulation using an ANSYS‐Fluent package in a 4 m diameter kiln with 40 m length firing methane (CH4) gas is applied to avoid undesirable thermal behaviour (wall hot spots; peak wall temperatures) in industrial rotary kilns. New influencing parameters are introduced, including primary air ratio, burner configuration (two configurations with different fuel jet momentums), and burner power. The influence of these parameters on the peak kiln flame and on wall temperatures, flame radiation heat flux, radiative heat transfer coefficient, temperature contours, and pathlines are investigated and discussed. Preliminary comparison of jet flames with available experimental data is carried out to select and validate the proper turbulence model for the present simulations. Results reveal that the peak flame temperature, flame radiation heat flux, and radiative heat transfer coefficient increase with higher fuel jet momentum, lower primary air ratio, and higher burner power. On the other hand, the wall hot spots emerge when operating the kiln at higher burner power or by lowering the jet momentum (larger fuel inlet diameter). Stable flames and a higher recirculation size can be obtained by operating the kiln under a higher primary air ratio and higher jet momentum (narrower fuel inlet diameter). Based on these results, operators are shown a way to adjust controllable kiln parameters to reduce wall hot spots and to improve product quality, in addition to controlling the ringing problems.
Preparation and Electrochemical Performance of Li[Ni1/3Co1/3Mn1/3]O2 Synthesized Using Li2CO3 as Template
Authors: Zhang Jibin , Zhong Yanjun , Shi Xiaxing , Zheng Zhuo , Hua Weibo , Chen Yanxiao , Liu Wenyuan , Zhong Benhe 
Published: November 2015

AbstractPorous structure Li[Ni1/3Co1/3Mn1/3]O2 has been synthesized via a facile carbonate co‐precipitation method using Li2CO3 as template and lithium‐source. The physical and electrochemical properties of the materials were examined by many characterizations including TGA, XRD, SEM, EDS, TEM, BET, CV, EIS and galvanostatic charge‐discharge cycling. The results indicate that the as‐synthesized materials by this novel method own a well‐ordered layered structure α‐NaFeO2 [space group: R‐3m(166)], porous morphology, and an average primary particle size of about 150 nm. The porous material exhibits larger specific surface area and delivers a high initial capacity of 169.9 mAh·g−1 at 0.1 C (1 C=180 mA·g−1) between 2.7 and 4.3 V, and 126.4, 115.7 mAh·g−1 are still respectively reached at high rate of 10 C and 20 C. After 100 charge‐discharge cycles at 1 C, the capacity retention is 93.3%, indicating the excellent cycling stability.
Fabrication of Porous Nitrogen‐Doped Carbon Materials as Anodes for High‐Performance Lithium Ion Batteries
Authors: Ou Junke , Yang Lin , Zhang Yongzhi , Chen Li , Guo Yong , Xiao Dan 
Published: November 2015

AbstractThe hierarchical porous nitrogen‐doped carbon materials (HNCs) were prepared by using nitrogen containing gelatin as the carbon source and nano‐silica obtained by a simple flame synthesis approach as the template. All of the as‐obtained HNCs show much higher Li storage capacity as compared with commercial graphite. Specifically, HNC‐700 with biggest micropore volume and highest nitrogen content exhibited optimal reversible capacities of 1084 mAh·g−−1 at the current density of 37.2 mA·g−1 (0.1 C) and 309 mAh·g−1 even at 3.72 A·g−1 (10 C). This result suggests that HNCs should be a promising candidate for anode materials in high‐rate lithium ion batteries (LIBs).
Design, Synthesis, Antifungal Activities and SARs of (R)‐2‐Aryl‐4,5‐dihydrothiazole‐4‐carboxylic Acid Derivatives
Authors: Liu Jingbo , Li Yuxin , Chen Youwei , Hua Xuewen , Wan Yingying , Wei Wei , Song Haibin , Yu Shujing , Zhang Xiao , Li Zhengming 
Published: November 2015

AbstractBased on the structure of natural product 2‐aryl‐4,5‐dihydrothiazole‐4‐carboxylic acid, a series of novel (R)‐2‐aryl‐4,5‐dihydrothiazole‐4‐carboxylic acid derivatives were designed and synthesized. Their structures were characterized by 1H NMR, 13C NMR and HRMS. The single crystal structure of compound 9b was determined by X‐ray diffraction analysis. The antifungal activities were evaluated for the first time. The bioassay results indicated that most compounds exhibited moderate to good antifungal activities. The antifungal activities of compound 13a (against Cercospora arachidicola Hori), 13d (against Alternaria solani), and 16e (against Cercospora arachidicola Hori) were 61.9%, 67.3% and 61.9%, respectively, which are higher than those of the commercial fungicides chlorothalonil and carbendazim. Moreover, compound 13d exhibited excellent antifungal activities against 7 kinds of the fungi tested (66.7%, 77.3%, 63.0%, 87.9%, 70.0%, 70.0% and 80.0% at 50 µg?mL). Therefore, 13d can be used as a new lead structure for the development of antifungal agents.
11C‐ and 18F‐Labeled Radioligands for P‐Glycoprotein Imaging by Positron Emission Tomography
Authors: Cantore Mariangela , Benadiba Marcel , Elsinga Philip H. , Kwizera Chantal , Dierckx Rudi A. J. O. , Colabufo Nicola Antonio , Luurtsema Gert 
Published: November 2015

AbstractP‐Glycoprotein (P‐gp) is an efflux transporter widely expressed at the human blood–brain barrier. It is involved in xenobiotics efflux and in onset and progression of neurodegenerative disorders. For these reasons, there is great interest in the assessment of P‐gp expression and function by noninvasive techniques such as positron emission tomography (PET). Three radiolabeled aryloxazole derivatives: 2‐[2‐(2‐methyl‐(11C)‐5‐methoxyphenyl)oxazol‐4‐ylmethyl]‐6,7‐dimethoxy‐1,2,3,4‐tetrahydroisoquinoline ([11C]‐5); 2‐[2‐(2‐fluoromethyl‐(18F)‐5‐methoxyphenyl)oxazol‐4‐ylmethyl]‐6,7‐dimethoxy‐1,2,3,4‐tetra‐hydroisoquinoline ([18F]‐6); and 2‐[2‐(2‐fluoroethyl‐(18F)‐5‐methoxyphenyl)oxazol‐4‐ylmethyl]‐6,7‐dimethoxy‐1,2,3,4‐tetrahydroisoquinoline ([18F]‐7), were tested in several in vitro biological assays to assess the effect of the aryl substituent in terms of potency and mechanism of action toward P‐gp. Methyl derivative [11C]‐5 is a potent P‐gp substrate, whereas the corresponding fluoroethyl derivative [18F]‐7 is a P‐gp inhibitor. Fluoromethyl compound [18F]‐6 is classified as a non‐transported P‐gp substrate, because its efflux increases after cyclosporine A modulation. These studies revealed a promising substrate and inhibitor, [11C]‐5 and [18F]‐7, respectively, for in vivo imaging of P‐gp by using PET.
Determining optimal follow‐up in the management of human papillomavirus‐positive oropharyngeal cancer
Authors: Frakes Jessica M. , Naghavi Arash O. , Demetriou Stephanie K. , Strom Tobin J. , Russell Jeffery S. , Kish Julie A. , McCaffrey Judith C. , Otto Kristen J. , Padhya Tapan A. , Harrison Louis B. , Trotti Andy M. , Caudell Jimmy J. 
Published: November 2015

BACKGROUNDDetermining the optimal follow‐up for patients can help maximize the use of health care resources. This is particularly true in a growing epidemic such as human papillomavirus‐positive oropharyngeal squamous cell carcinoma (HPV+OPSCC). The objective of the current study was to evaluate time to disease recurrence or late toxicity in this cohort of patients to optimize patient management.METHODSAn institutional database identified 232 patients with biopsy‐proven, nonmetastatic HPV+OPSCC who were treated with radiotherapy. A retrospective review was conducted in patients who were followed every 3 months for the first year, every 4 months in year 2, and every 6 months in years 3 to 5. Late toxicity (grade ≥ 3; toxicity was scored based on National Cancer Institute Common Terminology Criteria for Adverse Events [version 4]), locoregional control, distant control, and overall survival were assessed.RESULTSThe median follow‐up was 33 months. Based on Radiation Therapy Oncology Group (RTOG) 0129 study risk groupings, patients were either considered to be at low (162 patients; 70%) or intermediate (70 patients; 30%) risk. Concurrent systemic therapy was used in 85% of patients (196 patients). The 3‐year locoregional control, distant control, and overall survival rates were 94%, 91%, and 91%, respectively. Late toxicity occurred in 9% of patients (21 patients). Overall, 64% of toxicity and failure events occurred within the first 6 months of follow‐up, with a < 2% event incidence noted at each subsequent follow‐up. Only 4 patients experienced their first event after 2 years.CONCLUSIONSHPV+OPSCC has a low risk of disease recurrence and late toxicity after treatment; approximately two‐thirds of events occur within the first 6 months of follow‐up. These data suggest that it may be reasonable to reduce follow‐up in patients with HPV+OPSCC to every 3 months for the first 6 months, every 6 months for the first 2 years, and annually thereafter. Cancer 2016;122:634–641. © 2015 American Cancer Society.
Towards Carbon‐Neutral CO2 Conversion to Hydrocarbons
Authors: Mattia Davide , Jones Matthew D. , O'Byrne Justin P. , Griffiths Owen G. , Owen Rhodri E. , Sackville Emma , McManus Marcelle , Plucinski Pawel 
Published: November 2015

AbstractWith fossil fuels still predicted to contribute close to 80 % of the primary energy consumption by 2040, methods to limit further CO2 emissions in the atmosphere are urgently needed to avoid the catastrophic scenarios associated with global warming. In parallel with improvements in energy efficiency and CO2 storage, the conversion of CO2 has emerged as a complementary route with significant potential. In this work we present the direct thermo‐catalytic conversion of CO2 to hydrocarbons using a novel iron nanoparticle–carbon nanotube (Fe@CNT) catalyst. We adopted a holistic and systematic approach to CO2 conversion by integrating process optimization—identifying reaction conditions to maximize conversion and selectivity towards long chain hydrocarbons and/or short olefins—with catalyst optimization through the addition of promoters. The result is the production of valuable hydrocarbons in a manner that can approach carbon neutrality under realistic industrial process conditions.
Saturation monitoring of VX15/2503, a novel semaphorin 4D‐specific antibody, in clinical trials
Authors: Fisher Terrence L. , Seils Jennifer , Reilly Christine , Litwin Virginia , Green Lisa , Salkowitz‐Bokal Janelle , Walsh Robin , Harville Sarah , Leonard John E. , Smith Ernest , Zauderer Maurice 
Published: November 2015

BackgroundReceptor occupancy, or saturation, assays are often utilized in preclinical and clinical development programs to evaluate the binding of a biologic to a cellular target. These assays provide critical information regarding the dose of drug required to “saturate” the target as well as important pharmacodymamic (PD) data. A flow cytometric method was developed to measure the degree of Semaphorin 4D (SEMA4D; CD100) saturation by VX15/2303, an investigational monoclonal antibody specific for SEMA4D.MethodsThe assay detects VX15/2503, a human IgG4 specific for SEMA4D, with an IgG4‐specific monoclonal antibody.ResultsData generated allowed assessment of two related SEMA4D‐specific pharmacodynamic (PD) markers: (1) The measurement of cellular SEMA4D (cSEMA4D) saturation by VX15/2503, and (2) the cell membrane expression levels of cSEMA4D.ConclusionsThis assay specifically and reproducibly measured cSEMA4D saturation and expression levels. Evaluation of the SEMA4D‐specific PD markers were critical in determining the clinical saturation threshold of cSEMA4D by VX15/2503. © 2015 he Authors Cytometry Part B: Clinical Cytometry Published by Wiley Periodicals, Inc.
Population genetic structure of the predatory, social wasp Vespula pensylvanica in its native and invasive range
Authors: Chau Linh M. , Hanna Cause , Jenkins Laurel T. , Kutner Rachel E. , Burns Elizabeth A. , Kremen Claire , Goodisman Michael A. D. 
Published: November 2015

AbstractInvasive species cause extensive damage to their introduced ranges. Ocean archipelagos are particularly vulnerable to invasive taxa. In this study, we used polymorphic microsatellite markers to investigate the genetic structure of the social wasp Vespula pensylvanica in its native range of North America and its introduced range in the archipelago of Hawaii. Our goal was to gain a better understanding of the invasion dynamics of social species and the processes affecting biological invasions. We found that V. pensylvanica showed no significant genetic isolation by distance and little genetic structure over a span of 2000 km in its native range. This result suggests that V. pensylvanica can successfully disperse across large distances either through natural‐ or human‐mediated mechanisms. In contrast to the genetic patterns observed in the native range, we found substantial genetic structure in the invasive V. pensylvanica range in Hawaii. The strong patterns of genetic differentiation within and between the Hawaiian Islands may reflect the effects of geographic barriers and invasion history on gene flow. We also found some evidence for gene flow between the different islands of Hawaii which was likely mediated through human activity. Overall, this study provides insight on how geographic barriers, invasion history, and human activity can shape population genetic structure of invasive species.
Paternity analysis reveals significant isolation and near neighbor pollen dispersal in small Cariniana legalis Mart. Kuntze populations in the Brazilian Atlantic Forest
Authors: Tambarussi Evandro V. , Boshier David , Vencovsky Roland , Freitas Miguel L. M. , Sebbenn Alexandre M. 
Published: November 2015

AbstractThroughout the world, large trees are increasingly rare. Cariniana legalis is the tallest tree species of the Brazilian Atlantic Forest, reaching up to 60 m in height. Due to extensive deforestation of the Atlantic Forest, remnant C. legalis populations are small and spatially isolated, requiring the development of strategies for their conservation. For in situ and ex situ genetic conservation to be effective, it is important to understand the levels and patterns of spatial genetic structure (SGS), and gene flow. We investigated SGS and pollen flow in three small, physically isolated C. legalis stands using microsatellite loci. We measured, mapped, and sampled all C. legalis trees in the three stands: 65 trees from Ibicatu population, 22 trees from MGI, and 4 trees from MGII. We also collected and genotyped 600 seeds from Ibicatu, 250 seeds from MGI, and 200 seeds from MGII. Significant SGS was detected in Ibicatu up to 150 m, but substantial levels of external pollen flow were also detected in Ibicatu (8%), although not in MGI (0.4%) or MGII (0%). Selfing was highest in MGII (18%), the smallest group of trees, compared to MGI (6.4%) and Ibicatu (6%). In MGI and MGII, there was a strong pattern of mating among near‐neighbors. Seed collection strategies for breeding, in situ and ex situ conservation and ecological restoration, must ensure collection from seed trees located at distances greater than 350 m and from several forest fragments.
A Modular Approach towards Meso­porous Silica Monoliths with Organically Modified Pore Walls: Nucleophilic Addition, Olefin Metathesis, and Cycloaddition
Authors: Göbel Ronald , Stoltenberg Marcus , Krehl Stefan , Biolley Christine , Rothe Regina , Schmidt Bernd , Hesemann Peter , Taubert Andreas 
Published: November 2015

AbstractWe have synthesized mesoporous silica (monoliths) with defined surface chemistry by means of a number of addition reactions: (i) coupling of an isocyanate to a surface‐immobilized thiol, (ii) addition of an epoxide to a surface‐immobilized thiol, (iii) cross‐metathesis between two olefins, and (iv) Huisgen [2+3] cycloaddition of an alkyne‐functionalized silica monolith with an azide. Functionalization of the mesopores was observed, but there are significant differences between individual approaches. Isocyanate and epoxide additions lead to high degrees of functionalization, whereas olefin metathesis and [2+3] cycloaddition are less effective. We further show that the efficiency of the modification is about twice as high in mesoporous silica particles than in macroscopic silica monoliths.
Optically Active P5‐Deltacyclenes: A Unique Cage‐Inversion Reaction and Some Transition‐Metal Complexes of the Rearranged Cage
Authors: Höhn Christine , Bauer Walter , Heinemann Frank W. , Huguet Torrell Sergi , Keller Irene C. , Rohwer Lars , Shubina Tatyana E. , Zenneck Ulrich 
Published: November 2015

AbstractCage‐chiral P5‐deltacyclene 1 is available as a pair of highly enriched P–C cage enantiomers 1′ and 1″, which exist as pairs of epimers a and b. Deprotonation of cage atom P1 initiates a rearrangement reaction, in which P1 and the neighboring carbon atom C4, together with its substituent, change places to form optically active iso‐P5‐deltacyclene enantiomers 6″ and 6′, again as pairs of epimers. The CD spectra of related pairs of optically active cages 1 and 6 consist of almost mirror‐symmetric curves, an indicator of mirror‐symmetric cage structures. This surprising result was verified by an absolute structure determination of the W(CO)5 complex 9a″. With the exception of the two cage nuclei that had changed places in relation to starting material 1′, all other cage nuclei of rearrangement product 6a″ occupy mirror‐symmetric positions. To the best of our knowledge, this represents the first cage‐inversion reaction of an optically active compound. P1 is the only active donor center of 6 involved in the bonding of M(CO)5 fragments (M = Cr, Mo, W). The chiroptical properties of Cr(CO)5 complex 7a′ and W(CO)5 complex 9a″ are almost mirror‐symmetric and resemble those of the free cages 6′ and 6″, respectively. The coordinated transition‐metal complex fragments do not contribute significantly to the Cotton effects of the P–C cage. A DFT analysis of the deprotonated cage anions [1 – H]– and [6 – H]– predicts a driving force of –20.3 kcal mol–1 for the rearrangement reaction.
Macrocyclic Platinum(II) Complexes with a Bifunctional Diphosphine Ligand
Authors: Pascui Andrea E. , van Rees Karlotta , Zant Dirk W. , Broere Daniël L. J. , Siegler Maxime A. , van der Vlugt Jarl Ivar 
Published: November 2015

AbstractThe preparation and coordination chemistry of a ditopic ligand scaffold (1H2), containing both a phosphorus‐donor (P) and a nitrogen‐donor (N) binding pocket, is reported. The ligand was synthesized by reductive amination from 3‐(diphenylphosphino)benzaldehyde and N‐(2‐aminophenyl)‐N‐methylbenzene‐1,2‐diamine. Selective coordination in the P‐pocket was achieved for PtII, with careful control over the reaction conditions and precursor materials providing access to either the thermodynamic cis isomer, cis‐PtCl2(1H2) (2), or the kinetic trans isomer, trans‐PtCl2(1H2) (3). Both species have been fully characterized both in the solid state and in solution. Thermodynamic parameters for isomerization processes of 2 and 3 have been determined. Halide abstraction from 2 and 3 led to formation of cis‐[Pt(CH3CN)(Cl)(1H2)]BF4 and trans‐[Pt(CH3CN)(Cl)(1H2)]BF4.
Base‐Promoted Approach to Highly Functionalized Conjugated Dienes through Enamine Migration
Authors: Zhao Yulei , Zhang Fangfang , Yao Wenjun , Wang Chengyu , Liu Yuanyuan , Li Yanzhong 
Published: November 2015

AbstractAn efficient and chemoselective nitrogen nucleophilic addition/enamine migration cascade reaction was explored, in which a range of enaminones and propynyl carbonyl compounds were converted into highly functionalized conjugated diene derivatives in good to high yields. The mechanism of the intermolecular enamine migration pathway was proposed according to the results of a cross reaction. This method provides a new and direct approach for the synthesis of conjugated diene motifs.
Rhodium‐Catalyzed [4+3] Cycloaddition to Furans: Direct Access to Functionalized Bicyclo[5.3.0]decane Derivatives
Authors: Krainz Tanja , Chow Sharon , Korica Natasa , Bernhardt Paul V. , Boyle Glen M. , Parsons Peter G. , Davies Huw M. L. , Williams Craig M. 
Published: November 2015

AbstractAn efficient method to directly access the bicyclo[5.3.0]decane core was achieved by rhodium‐catalyzed reaction of a novel donor–acceptor cyclopentenyl diazocarboxylate with a variety of furans. As this motif is commonly found within bioactive antitumor natural products, selected systems were further manipulated and evaluated against cancer cell lines sensitive to protein kinase C (PKC) activation.
Electrochemical Activation of Graphite Nanosheets Decorated with Palladium Nanoparticles for High Performance Amperometric Hydrazine Sensor
Authors: Karuppiah Chelladurai , Velmurugan Murugan , Chen Shen‐Ming , Devasenathipathy Rajkumar , Karthik Raj , Wang Sea‐Fue 
Published: November 2015

AbstractHerein, we have demonstrated a preparation of palladium nanoparticles on electroactivated graphite nanosheets modified screen printed carbon electrode (PdNPs‐EGNS/SPCE) by a simple electrochemical method. The well‐prepared electrocatalyst was potentially applied to the high performance electrocatalytic oxidation of hydrazine in neutral medium. The PdNPs‐EGNS novel composite was characterized by scanning electron microscope (SEM) and the average diameter and thickness of PdNPs and EGNS were found to be ∼38 nm and 85 nm, respectively. The high performance electrocatalytic determination of hydrazine was performed by the amperometric i‐t method. The fabricated sensor displayed irreversible electrocatalytic oxidation of hydrazine with diffusion‐controlled electrode process. The oxidation of hydrazine at PdNPs‐EGNS/SPCE showed wider linear range 0.05–1415 µM and high sensitivity 4.382 µA µM−1 cm−2. The as‐prepared electrocatalyst achieved quick response towards hydrazine with a lower detection limit 4 nM.
(Bio)electroanalytical Applications of Carbon Nanoparticles
Authors: Szot Katarzyna , Opallo Marcin 
Published: November 2015

AbstractMost recent application of carbon nanoparticles in electroanalysis are rewieved. After brief introduction on a variety of carbon nanomaterials, the methods of functionalisation or doping of carbon nanoparticles are presented. Next the techniques of their immobilization on the electrode surface are reviewed with special emphasis on layer‐by‐layer deposition and polymer film encapsulation. Then electrochemical properties of carbon nanoparticulate electrodes are presented with the emphasis on their electrocatalytic behavior. Finally the works on bioelectrocatalytic carbon nanoparticulate electrodes modified with enzymes or other biomaterial are reviewed.