bluuebunny/crossref_metadata_2025_split huggingface dataset:
Thermodynamic and kinetic analysis on the reaction of dimethyl sulfide radical with oxygen
Authors: Jin Fei , Asatryan Rubik , Bozzelli Joseph W. 
Published: September 2011

AbstractThermochemical properties of methylthiol‐methylhydroperoxide, CH3SCH2OOH and its two terminal radicals resulting from the loss of hydrogen atoms, viz. CH3SCH2OO· and C·H2SCH2OOH, are important to understand the stability, reaction paths, and kinetics of the reactions of dimethyl sulfide and related sulfur‐containing hydrocarbons in the atmosphere and the combustion processes. Thermochemical properties ΔHof, S(T) and Cp(T) and internal rotation potentials for reactants, intermediates, and transition states in the methylthiomethyl (CH3SC·H2) radical + O2 reaction system are analyzed to evaluate reaction paths and kinetics versus temperature and pressure. Isodesmic reaction analysis is used to determine the enthalpies of formation (ΔHof298) using density functional B3LYP/6‐311G(d,p) and complete basis set extrapolation CBS‐QB3 computational methods. Entropy and heat capacities Cp(T) are determined using geometric parameters and vibration frequencies obtained at B3LYP/6‐311G(d,p) level of calculation. ΔHfo298 values estimated at the CBS‐QB3 level (units: kcal mol−1) are CH3SC·H2 (32.7), CH3SCH2OOH (–29.1), CH3SCH2OO· (5.2), C·H2SCH2OOH (11.5). Quantum Rice–Ramsperger–Kassel analysis is used to calculate energy‐dependent rate constants, k(E), and master equation is used to account for collisional stabilization of peroxy adduct and the hydroperoxide isomer. The methylthiomethyl radical associates with O2 to form a methylthiomethyl peroxy radical with a well depth of 27.49 kcal mol−1. The peroxy radical can dissociate back to reactants, isomerize via hydrogen shift to form a hydroperoxide methyl radical C·H2SCH2OOH, decompose via hydrogen transfer, and undergo subsequent low‐energy beta scission to form CH3SC(O)H and OH radical. The peroxy radical can also attack the sulfur atom via TS3 to form CH3S(O) + CH2O product set. The C·H2SCH2OOH isomer can decompose via an elimination transition state to CH2S + CH2O + OH, or through a four‐member ring transition state to 1,3‐Oxathietane + OH products. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Adsorption of polyfunctional 5‐fluorouracil and 2,4‐dithio‐5‐fluorouracil on Au(111) surface: Structure, energy, and electronic transmission
Authors: Nazari Fariba , Ansari Narjes 
Published: September 2011

AbstractAdsorption of 5‐fluorouracil (5‐FU) and 2,4‐dithio‐5‐fluorouracil (2,4‐DT‐5‐FU) on Au(111) surface at low coverage is studied by using periodic‐slab‐density functional theory calculation. Isolated 5‐FU molecule adsorbs preferentially at bridge site in a vertical configuration via NH group by forming the NH···Au nonconventional H‐bond. The formation of the anchor AuO bond is not observed. Substitution of oxygen atoms of 5‐FU with sulfur strongly influences the nature of adsorption and leads to the AuS anchor bond and the NH···Au nonconventional H‐bond of single 2,4‐DT‐5‐FU molecule on Au(111) surface. The adsorption site and orientation of 2,4‐DT‐5‐FU molecule on the surface are similar to those of 5‐FU. The metal–molecule coupling effects at asymmetric Au/S(NH)S/mol/CH/Au and Au/NH/mol/O/Au transport junctions and symmetric Au/S(NH)S/mol/mol/S(NH)S/Au and Au/O/mol/mol/O/Au transport junctions are also investigated. The electronic structure is analyzed in detail, and the obtained results are used for illustrating the electron transmission in metal–molecule–metal systems. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
On the multi‐input second‐order sliding mode control of nonlinear uncertain systems
Authors: Pisano Alessandro 
Published: September 2011

SUMMARYThis note addresses the multi‐input second‐order sliding mode control design for a class of nonlinear multivariable uncertain dynamics. Among the most important peculiarities of the considered control problem, the considered sliding vector variable has a uniform vector relative degree [2,2, … ,2] with respect to the vector control variable, and only the sign of the sliding vector and of its derivative are available for feedback. Additionally, the symmetric part of the state‐dependent control matrix is supposed to be positive definite. Under some further mild restrictions on the uncertain system's dynamics, a control algorithm that realizes a multi‐input version of the ‘twisting’ second‐order sliding mode control algorithm is suggested. Simple controller tuning conditions are derived by means of a constructive Lyapunov analysis, which demonstrates that the suggested control algorithm guarantees the semiglobal asymptotic convergence to the sliding manifold. Simulation results, which confirm the good performance of the proposed scheme and investigate the actual accuracy obtained under the discrete‐time implementation effects, are given. Copyright © 2011 John Wiley & Sons, Ltd.
THE RIVER MACHINE: A TEMPLATE FOR FISH MOVEMENT AND HABITAT, FLUVIAL GEOMORPHOLOGY, FLUID DYNAMICS AND BIOGEOCHEMICAL CYCLING
Authors: Nestler J. M. , Pompeu P. S. , Goodwin R. A. , Smith D. L. , Silva L. G. M. , Baigún C. R. M. , Oldani N. O. 
Published: September 2011

ABSTRACTThe dynamics of many large floodplain rivers are dominated by the flood pulse. The high kinetic energy of the erosive flows associated with the flood pulse forms and reforms the river channel. In general, the flood pulse supports the immense abundance and diversity of river life by transporting nutrients and organic matter into backwaters in spring, supporting primary and secondary production during the summer and redistributing these products to channels as water levels recede. Both North American and South American fluvial‐dependent large river fishes exhibit complex, system‐level longitudinal and/or lateral movements across life stages that allow them to exploit flood pulse‐driven spatial heterogeneity and seasonal connectivity to feed, reproduce and avoid harsh conditions. We argue that two hydraulic variables, the magnitudes of velocity and the spatial velocity gradient, are necessary and sufficient to both understand fish ‘hydro‐navigation’ as well as explain patterns in biogeochemistry and fluvial geomorphology and thereby create a new conceptual framework for large floodplain rivers integrating fluid dynamics, channel morphology, biogeochemical cycling and important elements of fish ecology. We illustrate the framework using summary data from the São Francisco River, Brazil that contains sub‐basins possessing different levels of impact and also from the lower Paraná River (Argentina) where natural processes can still be studied. We believe the framework is an important element of large river restoration because it directly links the unique physical and chemical processes of large floodplain rivers to life requirements important to fishes and other biota. Copyright © 2011 John Wiley & Sons, Ltd.
A NEW APPROACH TO ASSESS BED STABILITY RELEVANT FOR INVERTEBRATE COMMUNITIES IN UPLAND STREAMS
Authors: Schwendel A. C. , Death R. G. , Fuller I. C. , Tonkin J. D. 
Published: September 2011

ABSTRACTComposition and structure of lotic ecosystems can be affected by substrate instability. Consequently stream ecologists have used various methods to determine bed stability characteristics. However, the link between community composition and these measurements varies because benthic biota often responds to combinations of bed stability characteristics. This paper presents a protocol to determine reach‐scale stream bed stability in mountain streams which is relevant for invertebrate communities (Stream Bed Stability for Invertebrates, SBSI). The approach is calibrated on community composition response to bed stability but does not measure any single bed stability characteristic per se. It consists of 13 parameters that are assessed once at each reach with minimal instrumentation and low interference with the substrate. These 13 parameters cover aspects of sediment supply from banks, transport capacity and substrate erodibility as well as effects of particle transport on channel bottom structures, substrate assemblage and single grains. Application of the SBSI protocol improved the relationship between bed stability and community diversity compared to when conventional bed stability measures were employed. The SBSI protocol provides a cost‐effective and time‐effective assessment method for bed stability and its application can facilitate research on invertebrate community response to physical disturbance. Copyright © 2011 John Wiley & Sons, Ltd.
Triangle‐free subgraphs in the triangle‐free process
Authors: Wolfovitz Guy 
Published: September 2011

AbstractConsider the triangle‐free process, which is defined as follows. Start with G(0), an empty graph on n vertices. Given G(i ‐ 1), let G(i) = G(i ‐ 1) ∪{g(i)}, where g(i) is an edge that is chosen uniformly at random from the set of edges that are not in G(i − 1) and can be added to G(i ‐ 1) without creating a triangle. The process ends once a maximal triangle‐free graph has been created. Let H be a fixed triangle‐free graph and let XH(i) count the number of copies of H in G(i). We give an asymptotically sharp estimate for 𝔼(XH(i)), for every
\documentclass{article} \usepackage{mathrsfs} \usepackage{amsmath} \pagestyle{empty} \begin{document} \begin{align*}1 \ll i \le 2^{-5} n^{3/2} \sqrt{\ln n}\end{align*} \end{document}, at the limit as n →∞. Moreover, we provide conditions that guarantee that a.a.s. XH(i) = 0, and that XH(i) is concentrated around its mean.© 2011 Wiley Periodicals, Inc. Random Struct. Alg., 2011
The fraction of large random trees representing a given Boolean function in implicational logic
Authors: Fournier Hervé , Gardy Danièle , Genitrini Antoine , Bernhard Gittenberger  
Published: September 2011

AbstractWe consider the logical system of Boolean expressions built on the single connector of implication and on positive literals. Assuming all expressions of a given size to be equally likely, we prove that we can define a probability distribution on the set of Boolean functions expressible in this system. Then we show how to approximate the probability of a function f when the number of variables grows to infinity, and that this asymptotic probability has a simple expression in terms of the complexity of f. We also prove that most expressions computing any given function in this system are “simple”, in a sense that we make precise. The probability of all read‐once functions of a given complexity is also evaluated in this model. At last, using the same techniques, the relation between the probability of a function and its complexity is also obtained when random expressions are drawn according to a critical branching process. © 2011 Wiley Periodicals, Inc. Random Struct. Alg., 2011
The missing log in large deviations for triangle counts
Authors: Chatterjee Sourav 
Published: September 2011

AbstractThis paper solves the problem of sharp large deviation estimates for the upper tail of the number of triangles in an Erdős‐Rényi random graph, by establishing a logarithmic factor in the exponent that was missing till now. It is possible that the method of proof may extend to general subgraph counts. © 2011 Wiley Periodicals, Inc. Random Struct. Alg., 40, 437–451, 2012
Upper tails for triangles
Authors: DeMarco B. , Kahn J. 
Published: September 2011

AbstractWith ξ the number of triangles in the usual (Erdős‐Rényi) random graph G(m,p), p > 1/m and η > 0, we show (for some Cη > 0)

This is tight up to the value of Cη. © 2011 Wiley Periodicals, Inc. Random Struct. Alg., 40, 452–459, 2012
Targeted Delivery of Polyoxometalate Nanocomposites
Authors: Geisberger Georg , Paulus Susann , Gyenge Emina Besic , Maake Caroline , Patzke Greta R. 
Published: September 2011

AbstractPolyoxometalate/carboxymethyl chitosan nanocomposites with an average diameter of 130 nm are synthesized and labeled with fluorescein isothiocyanate (FITC) for a combined drug‐carrier and cellular‐monitoring approach. [Eu(β2‐SiW11O39)2]13−/CMC nanospheres as a representative example do not display cytotoxicity for POM concentrations up to 2 mg mL−1. Cellular uptake of fluoresecently labelled {EuSiW11O39}/FITC‐CMC nanoparticles is monitored with confocal laser scanning microscopy. Nanoparticle uptake occurs after incubation times of around 1 h and no cyctotoxic effects are observed upon prolonged treatment. The preferential location of the POM/CMC nanocomposites in the perinuclear region is furthermore verified with transmission electron microscopy investigations on unlabeled nanoparticles. Therefore, this approach is a promising dual strategy for the safe cellular transfer and monitoring of bioactive POMs.
Drug release from microstructured grafted starch monolithic tablets
Authors: Silva Itziar , Gurruchaga Marilo , Goñi Isabel 
Published: September 2011

AbstractThe aim of this research was to obtain biodegradable amphiphilic graft copolymers suitable for developing matrices capable of controlling the release of proteins in oral drug administration. To this end, high‐AM starch was grafted with methacrylic acid (MA) using potassium persulphate (K2S2O8) as the initiator in an aqueous solution. Tablets were obtained by compressing the graft copolymer in powder form with a model drug to make a loaded matrix. When these tablets came in contact with water, the particles split into nano‐ or microparticles. Thus, microholes or micropores were formed allowing drugs and peptides to be released. In order to obtain matrices with better resistance to hydrolysis, other graft copolymers were synthesized using a cross‐linking agent.In this paper, we report on the synthesis and physicochemical characterization of different graft copolymers and on the study of these copolymers as nano‐ and microparticles. It was observed that these copolymers offered good controlled release of a model drug, as well as of a model protein.
Comparison of the physicochemical and functional properties of Aconitum carmichaeli and Aconiti lateralis Preparata starches
Authors: Xia Yuzhuo , Gao Wenyuan , Jiang Qianqian , Li Xia , Huang Luqi , Xiao Peigen 
Published: September 2011

AbstractAconitum, an important toxic traditional Chinese medicine, has been widely used in clinical practice. Owing to its toxicity, it should be processed before application. Aconiti lateralis Preparata (ALP) is one of the most important commercial processed products of Aconitum. The object of this work is to study the physicochemical and functional properties of Aconitum and ALP starches. The results revealed that AM content changed, transforming from 37.5 to 27.5% after processing. The shape of Aconitum starch granules also changed from spherical or oval with sizes of 5–15 µm to irregular and polygonal with sizes of 30–60 µm. The crystallinity of Aconitum decreased from 38.7 to 23.0% after processing. The transition temperatures (To, Tp and Tc) and enthalpy of gelatinization (ΔHgel) were determined using DSC. To, Tp and Tc decreased from 52.9 to 48.6, 66.9 to 58.9, and 82.2 to 69.3°C, respectively. Aconitum starch showed higher ΔHgel values (1.6 J/g), while the ALP starch showed lower values (0.4 J/g).
Efficient coverage of parallel and hierarchical stateflow models for test case generation
Authors: Satpathy Manoranjan , Yeolekar Anand , Peranandam Prakash , Ramesh S. 
Published: September 2011

SUMMARYThis paper is concerned with test case generation from Simulink/Stateflow (SL/SF) models with a focus on coverage of SF model elements. Coverage of the SF component in a model is a difficult task because of two primary reasons: (i) the SF component itself may lie deep in the SL/SF model in which case, inputs have to pass through a complex chain of SL blocks to reach the SF block and (ii) nonlinear constraints in the model are difficult to solve using constraint solvers. Hierarchy and parallelism in the SF model add further complexity to the problem. The existing approaches flatten such SF elements, and generate test cases from the flattened finite state machines. Handling of issues (i) and (ii) has already been discussed in earlier research. In this paper, we present a method of covering SF components, which does not require to flatten any hierarchy or parallelism in the components. This not only makes the test case generation problem efficient but also addresses the problem of scalability. We have implemented this method and performed a number of medium‐sized case studies. The results show improved performance over the results obtained by some commercial tools. Copyright © 2011 John Wiley & Sons, Ltd.
Arsenic methylation metabolism and liver injury of acute promyelocytic leukemia patients undergoing arsenic trioxide treatment
Authors: Wang Huihui , Xi Shuhua , Liu Zhuogang , Yang Ying , Zheng Quanmei , Wang Fei , Xu Yuanyuan , Wang Yi , Zheng Yi , Sun Guifan 
Published: September 2011

AbstractAlthough arsenic is effective in the treatment of acute promyelocytic leukemia (APL), as a well‐known environmental toxicant, the side effects of arsenic treatment and arsenic methylation metabolism of the patients are rarely reported. In this manuscript, we investigated 23 APL patients treated with 10 mg arsenic trioxide daily, detected the arsenic metabolites in urine samples collected on the 0, 10th, and 20th day of arsenic treatment. At the same time, liver function and blood routine examination were also investigated in these APL patients. We found that, urinary monomethylated arsenic proportion (MMA%) increased, but dimethylated arsenic proportion (DMA%), the first methylation ratio (FMR) and the secondary methylation ratio (SMR) decreased with consecutive administration of arsenic trioxide. After adjustment for age impact, no statistical difference was observed in urinary arsenic concentrations and arsenic methylation capacity between male and female at the same treatment time point. During arsenic trioxide treatment of APL, transient elevation of serum aminotransferases was found in the blood samples, which indicated that liver injury occurred and probably reversible. Leukocytosis developed in 5 of the 23 patients with the administration of arsenic trioxide. No statistical difference was observed in the other blood routine examination parameters. These results demonstrated that the capacity of arsenic methylation decreased and transient liver injury occurred during arsenic trioxide treatment of APL, which indicated that the side effects of clinical arsenic treatment can not be ignored. © Wiley Periodicals, Inc. Environ Toxicol, 2013.
Influence of topography and wakes on wind turbulence: measurements and interpretation of results
Authors: Jiménez Ángel , Migoya Emilio , Esteban Millán , Giménez David , García Javier , Crespo Antonio 
Published: September 2011

ABSTRACTIn order to perform detailed calculations of dynamic loads on wind turbines due to turbulence, a precise wind simulator is needed. International standards give guidelines to generate a synthetic wind for a flat terrain in the absence of wakes. Measurements in complex terrain and under wake effects have been analysed with the purpose of establishing some modifications to those guidelines that improve the simulated wind turbulence characteristics. A modification of the spectrum shape is proposed for locations affected by wind turbine wakes. Modifications are also proposed for the ratios of standard deviations and the turbulence lengths, which give a tendency to turbulence isotropy, as the complexity of the terrain and wake effects become more relevant. The parameter called normalized turbulence intensity (NTI) is introduced to quantify the ‘complexity’ of a location. Copyright © 2011 John Wiley & Sons, Ltd.
Testing a new model of mentoring
Authors: Dubois David L. , Neville Helen A. , Parra Gilbert R. , Pugh‐Lilly Aalece O. 
Published: September 2011

AbstractMentoring programs are effective only when mentors become significant adults in the lives of youth. Mentors who achieve this status provide support that helps youth develop important psychological and behavioral assets, such as self‐esteem and the ability to cope, thus promoting healthy adjustment. These processes are evident in findings of an evaluation of outcomes in a Big Brothers Big Sisters of America program.
Synthesis and Characterisation of [K(18‐Crown‐6)(OtBu)]: An Useful Reagent in Nonpolar Solvents
Authors: Kleeberg Christian 
Published: September 2011

AbstractPotassium tert‐butoxide reacts with a solution of 18‐crown‐6 (18‐C‐6) in THF or PhMe to give the, known but not isolated, complex [K(18‐C‐6)(OtBu)] (1) in good yields. Compound 1 was characterised in solution by NMR spectroscopy and in the solid state by single‐crystal X‐ray diffraction and elemental analysis. Complex 1 crystallises in the chiral orthorhombic space group Fdd2 with Z = 16. Lattice dimensions at 102(2) K: a = 30.164(1), b = 33.492(1), c = 8.1242(3) Å, Rint = 0.0544, R1 = 0.0362 [I > 2σ(I)), wR2 = 0.0799 (all reflections). To demonstrate the use of 1 as a base in nonpolar solvents it was reacted with 1,3‐di‐tert‐butylcyclopentadiene (2, 1,3‐tBu2CpH). The complex [K(18‐C‐6)(1,3‐tBu2Cp)] (3) is formed in good yields and was characterised by NMR spectroscopy and in the solid state by single‐crystal X‐ray diffraction and elemental analysis. Complex 3 crystallises in the chiral orthorhombic space group Pna21 with Z = 4. Lattice dimensions at 100(2) K: a = 19.5126(4), b = 13.5136(3), c = 10.4167(2) Å, Rint = 0.0347, R1 = 0.0301 [I > 2σ(I)), wR2 = 0.0827 (all reflections).
Molecular Structure and Antimicrobial Activity of a Luminescent Dinuclear Silver(I) Complex of Phenyl‐bis(2‐pyridyl)phosphine
Authors: Nemati Kharat Ali , Bakhoda Abolghasem , Foroutannejad Sahar , Foroutannejad Cina 
Published: September 2011

AbstractPhenyl bis(2‐pyridyl)phosphine [PhP(2‐py)2] and its silver nitrate complex of formula [Ag2(μ‐(PhP(2‐py)2)2(NO3)2] (1) were synthesized and characterized by elemental analysis, IR spectroscopy, single‐crystal X‐ray diffraction, and computational studies. The silver(I) complex1with a 1:1 metal‐ligand molar ratio is dinuclear cluster with silver atoms in same environments. Biological studies, carried out in vitro against wide range of gram positive and gram negative bacteria, have shown that the free [PhP(2‐py)2] ligand and its silver complex show distinct differences in the biological properties.
New estimates and trends regarding unsafe abortion mortality
Authors: Ǻhman Elisabeth , Shah Iqbal H. 
Published: September 2011

AbstractBackgroundThe 1990–2008 estimates for the maternal mortality associated with unsafe abortion require a re‐examination.ObjectiveTo provide the latest estimates of the mortality associated with unsafe abortion and to examine trends within the framework of new maternal mortality estimates.Search strategyExtensive search of databases and websites for country‐ and region‐specific data on unsafe abortion.Selection criteriaReports, papers, and websites with data on unsafe abortion incidence and mortality.Data collection and analysisEarlier published estimates for the unsafe‐abortion‐related mortality were recalculated by country for 1990, 1997, 2000, and 2003 to harmonize with the new maternal mortality estimates. The resulting estimates were aggregated to give subregional, regional, and global figures, including those recently estimated for 2008.Main resultsIn 2008, unsafe abortions accounted for an estimated 47 000 maternal deaths, down from 69 000 in 1990. Globally, the unsafe‐abortion mortality ratio has declined from 50 in 1990 to 30 in 2008. The overall burden of unsafe abortion mortality continues to be the highest in Africa.ConclusionsImportant gains have been made in reducing maternal deaths attributable to unsafe abortion. However, 1 in 8 maternal deaths globally and 1 in 5 maternal deaths in Eastern Africa continue to be attributable to unsafe abortion. Averting these preventable deaths can contribute to achieving Millennium Development Goal number 5 of improving maternal health.