Archive for July, 2012

The dynamics of the calcium-induced chain-chain association in the polyuronate systems






The calcium-induced formation of strong, hydrophilic gels is the important feature of polyuronates, connected with most of their practical applications. The insight into the molecular details of gelling process dynamics is hardly feasible for both experimental and theoretical methods. Here, the application of the transition path sampling method for studying this problem is reported; the focus was on the poly(α- L-guluronate) systems, treated as the representative for all polyuronate-containing systems. The results allowed for identifying several distinct local minima of the free energy lying on the transition paths and visited by the system during the process of chain-chain association. These minima usually correspond to the intermediate structures in which the water molecules bridge calcium ion and carboxyl groups. This work emphasizes the importance of water and provides more complete understanding of the calcium binding by the polyuronate chains. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]


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The cerro olivo complex: a pre-collisional neoproterozoic magmatic arc in eastern uruguay

The Cerro Olivo Complex is one of the few occurrences of the basement rocks in the Dom Feliciano Belt. It contains migmatitic paragneisses and orthogneisses that host granites of ca. 600–540 Ma Aiguá Batholith. The main orthogneisses are rich in orthopyroxene + Ca-plagioclase (Cerro Bori unit), but K-feldspar augen gneisses are also common (Centinela-Punta del Este unit). The paragneisses (Chafalote unit) are semi-pelitic migmatites that contain restites of metapelites, quartzites, amphibolites, and calc-silicate rocks. A clockwise pressure–temperature–time (P–T-t) path and two deformational events affected the Cerro Olivo Complex rocks. Granulitic high-pressure (HP)–high-temperature (HT) peak conditions were followed by low pressure (LP)–HT decompression. The first deformation (K1) developed an E–W gneissic foliation and westward-stretching lineations, whereas the second (K2) produced NS to NE–SW low-temperature mylonitic foliation and southward-stretching lineations. New SHRIMP U–Pb data from zircon cores in magmatic textural domains yield an intrusive age of 782 ± 7 million years for the Cerro Bori unit. The zircon rims have an age of 657 ± 7 million years, reflecting a younger partial melting event. Inherited ages in zircon xenocrysts span from 2655 to 768 million years, but are mostly ca. 1.0–1.2 thousand million years old. Bulk-rock geochemistry indicates a magmatic arc setting for the source rocks. The Cerro Bori unit represents calk-alkaline tonalitic and granodioritic rocks mixed with minor gabbros; in contrast, the Centinela unit consists of post-orogenic granites. A continental magmatic arc developed between ca. 800 and 770 Ma attending convergence of the Kalahari and Rio de la Plata palaeocontinents, but prior to their collision. [ABSTRACT FROM AUTHOR]

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The beating heart donors

KEEP IN UPRIGHT POSITION HANDLE WITH CAREIN 1968, THIRTEEN MEN GATHERED AT the Harvard Medical School to virtually undo 5,000 years of the study of death. In a three-month period, the Harvard committee (full name: the Ad Hoc Committee of the Harvard Medical School to Examine the Definition of Brain Death) hammered out a simple ... Read More

 

Temporal stability of individual preferences for river restoration in austria using a choice experiment

Abstract: Temporal stability of values (environmental preferences) is usually considered to be an indicator of the reliability of a valuation instrument because the values can be “reproduced” by follow-up experiments. The objective of this paper is to test temporal stability of individual preferences for river restoration by employing two identical choice experiments with a time difference of one year. We compared the results of two surveys carried out on the stretch of the Danube River between the Austrian capital of Vienna and the border to the Slovak Republic in 2007 and 2008. The choice experiment method considered economic costs and benefits of ecological improvements along the river, in order to value environmental resources. Using a multinomial logit and a mixed logit model for the two samples and a pooled sample, we found that preferences and willingness-to-pay estimates for program attributes are not sensitive to time. The results suggest that, in the absence of an extreme event, individual preferences are robust over a short time period. [Copyright &y& Elsevier]

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Tantalum (oxy)nitrides nanotube arrays for the degradation of atrazine in vis-fenton-like process

Abstract: In order to overcome the limitation of the application of nanoparticles, tantalum (oxy)nitrides nanotube arrays on a Ta foil were synthesized and introduced in vis (visible light)-Fenton-like system to enhance the degradation of atrazine. At first, the anodization of tantalum foil in a mild electrolyte solution containing ethylene glycol and water (v:v=2:1) plus 0.5wt.% NH4F produced tantala nanotubes with an average diameter of 30nm and a length of approximately 1μm. Then the nitridation of tantala nanotube arrays resulted in the replacement of N atoms to O atoms to form tantalum (oxy)nitrides (TaON and Ta3N5), as testified by XRD and XPS analyses. The synthesized tantalum (oxy)nitrides nanotubes absorb well in the visible region up to 600nm. Under visible light, tantalum (oxy)nitrides nanotube arrays were catalytically active for Fe3+ reduction. With tantalum (oxy)nitrides nanotube arrays, the degradation of atrazine and the formation of the intermediates in vis/Fe3+/H2O2 system were significantly accelerated. This was explained by the higher concentration of Fe2+ and thus the faster decomposition of H2O2 with tantalum (oxy)nitrides nanotubes. In addition, tantalum (oxy)nitrides nanotubes exhibited stable performance during atrazine degradation for three runs. The good performance and stability of the tantalum (oxy)nitrides nanotubes film with the convenient separation, suggest that this film is a promising catalyst for vis-Fenton-like degradation. [Copyright &y& Elsevier]

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Taking the blitz to america

The article discusses the propaganda campaign undertaken by the British as part of British Prime Minister Winston Churchill’s strategy of persuading the U.S. to join World War II. Particular focus is given to a collection of paintings depicting civilian heroism by members of the London Fire Brigade that were exhibited in the U.S. during 1941. An overview is provided of British Ministry of Information (MoI) and the British War Artists Advisory Committee’s (WAAC’s) role in exhibiting the paintings of London, England firemen in the U.S.

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Synthesis of fe nanoparticles@graphene composites for environmental applications

Abstract: Fe nanoparticles@graphene composites (FGC) are successfully synthesized by using graphene oxide (GO) as a supporting matrix. GO is first treated with Fe3+ to form Fe3+@GO complexes. Then, by adding NaBH4 solution, Fe3+ and GO are simultaneously reduced in situ to Fe and graphene respectively, forming FGC hybrid composites. The structures, properties and applications of the hybrids thus obtained are investigated by X-ray diffraction, Raman spectroscopy, Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy, energy-dispersive X-ray spectroscopy, thermogravimetric analysis and magnetization measurements. The hybrids are also evaluated for decolorization of methyl blue solution, a model dye in wastewater of dyeing industry. Compared with bare Fe particles, the high removal capacities of FGC are due to the increased adsorption sites in the hybrids, which are achieved by inhibiting the particle aggregation and reducing the size of Fe nanoparticles. [Copyright &y& Elsevier]

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Structural informatics, modeling, and design with an open-source molecular software library (msl)

We present the Molecular Software Library (MSL), a C++ library for molecular modeling. MSL is a set of tools that supports a large variety of algorithms for the design, modeling, and analysis of macromolecules. Among the main features supported by the library are methods for applying geometric transformations and alignments, the implementation of a rich set of energy functions, side chain optimization, backbone manipulation, calculation of solvent accessible surface area, and other tools. MSL has a number of unique features, such as the ability of storing alternative atomic coordinates (for modeling) and multiple amino acid identities at the same backbone position (for design). It has a straightforward mechanism for extending its energy functions and can work with any type of molecules. Although the code base is large, MSL was created with ease of developing in mind. It allows the rapid implementation of simple tasks while fully supporting the creation of complex applications. Some of the potentialities of the software are demonstrated here with examples that show how to program complex and essential modeling tasks with few lines of code. MSL is an ongoing and evolving project, with new features and improvements being introduced regularly, but it is mature and suitable for production and has been used in numerous protein modeling and design projects. MSL is open-source software, freely downloadable at . We propose it as a common platform for the development of new molecular algorithms and to promote the distribution, sharing, and reutilization of computational methods. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

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Still sacred?

The article discusses the religious aspects of the British monarchy throughout history and their persistence in secular Great Britain. An overview of the British monarchy’s jubilees, coronations, weddings, funerals and national services is provided. The role that coronation services played in the transition from the primal, sacred kingship to a Christian monarchy in Great Britain is discussed. The role that the Church of England played in maintaining reverential attitudes of the British public towards British royalty is also discussed.

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Sorption of tetracycline on organo-montmorillonites

Abstract: Tetracycline (TC) is a veterinary antibiotic that is frequently detected as pollutant in the environment. Powerful adsorbents are required for removing TC. The present paper compares the TC adsorption capacity of Na-montmorillonite (Na-mont) with six organo-montmorillonites (organo-monts). Three quaternary ammonium cations (QACs) with different alkyl-chain lengths were used as modifiers. Powder X-ray diffraction indicated that the d 001 values of organo-monts increased with increasing the QACs loading and alkyl-chain length. The CECs of the organo-monts were substantially lower than that of Na-mont and decreased with QACs chain length and increased loading. The modeling of the adsorption kinetics revealed that the processes of TC adsorption on the tested samples could be well fitted by the pseudo-second-order equation. The maximum adsorption capacities of TC on the organo-monts (1000–2000mmol/kg) were considerably higher than that on Na-mont (769mmol/kg). Both the Langmuir and Freundlich model could fit the adsorption isotherms. The TC adsorption to the organo-monts increase significantly with decreasing the pH below 5.5 because of the electrostatic interaction, and a high QACs loading performed better than a low loading at around pH 3. [Copyright &y& Elsevier]

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