bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electrochemical synthesis of a double‐layer film of ZnO nanosheets/nanoparticles and its application for dye‐sensitized solar cells
Authors: Kung Chung‐Wei , Chen Hsin‐Wei , Lin Chia‐Yu , Lai Yi‐Hsuan , Vittal R. , Ho Kuo‐Chuan 
Published: September 2012

ABSTRACTA double‐layer film, consisting of an upper layer of ZnO nanosheets and a lower layer of ZnO nanoparticles (designated as ZnONS/NP), was synthesized for the photoanode of a dye‐sensitized solar cell (DSSC) by a one‐step potentiostatic electrodeposition on a conducting fluorine‐doped tin oxide substrate at 70 °C in a solution containing zinc nitrate and sodium acetate, followed by the pyrolysis of the film at 300 °C. The growth mechanism of the double‐layer nanostructure was studied by monitoring the morphological changes at various periods of electrodeposition. The effects of the concentration of acetate anion on the morphology of the double‐layer structure were also studied. The double‐layer film of ZnONS/NP showed a better self‐established light scattering property, compared with that of a thin film of ZnO nanoparticles, prepared without acetate anion. The concentration of an acetate anion in the electrolyte for the electrodeposition of the double‐layer film, the electrodeposition period, and the period for dye adsorption were optimized for obtaining the best performance for a DSSC with a photoanode consisting of the double layer. A metal‐free dye, coded as D149, was used in this research. A conversion efficiency of 4.65% was achieved for a DSSC (0.2376 cm2) with the photoanode, consisting of the double‐layer film, under 100 mW/cm2 illumination in the wavelength range of 400–800 nm. X‐ray diffraction patterns, thermo gravimetric curves, elemental analysis, scanning electron microscopic images, transmission electron microscopic image, transmission spectra, and electrochemical impedance spectra were used to explain observations. Copyright © 2012 John Wiley & Sons, Ltd.
Synthesis of self‐assembled sphingolipid conjugates and their morphology effect on anticancer therapeutic potency
Authors: Jung Bokyung , Jeong Yong‐Cheol , Kim Jong‐Duk 
Published: September 2012

AbstractThe shape of self‐assembling polymer–drug conjugates, influencing the cellular uptake, is one of the important factors to be considered for effective drug delivery. In this study, we described synthesis of polymeric drug conjugates of different morphologies with phytosphingosine (PHS) as a hydrophobic model drug and poly(amino acid) as a hydrophilic host polymer. By varying the amount of PHS grafted to poly(amino acid), PHS–poly(amino acid) conjugates exhibited morphological transition from spherical to worm‐like micellar aggregates in the aqueous media. We investigated the physicochemical properties of self‐assembled structures in terms of hydrodynamic size, surface charge, and critical aggregation concentration. The anticancer therapeutic potency of these self‐assembled structures was also discussed in terms of cellular uptake and cytotoxicity of prodrug micelles as a function of dose and time by in vitro cell study. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012
Ethylene glycol‐based ionic liquids via azide/alkyne click chemistry
Authors: Zare Parvin , Mahrova Maria , Tojo Emilia , Stojanovic Anja , Binder Wolfgang H. 
Published: September 2012

AbstractA facile synthetic route for the preparation of dicationic ethylene glycol based‐ionic liquids (ILs) via the azide/alkyne “click” reaction is presented. The copper(I) catalyzed, microwave‐assisted azide/alkyne “click” reaction between diazido‐ethylene glycols and the corresponding alkyne containing IL‐head group enables a simple preparation of different sets of poly(ethylene glycol)‐based ILs. Beside tetra‐ and hexa(ethylene glycol)‐based ILs, also oligomeric (Mn = 400 g/mol) and polymeric ILs (Mn up to 1550 g/mol) could be prepared in good yield and with full conversion of the ionic head group. The prepared ILs were extensively characterized via NMR spectroscopy and ESI‐time‐of‐flight (TOF) mass spectroscopy, revealing the formation of multiply charged ions in the negative mode. Thermal stability proved to be exceptionally high (up to 300 °C) together with low glass‐transition temperatures. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2013
Reassessing the folding of the KIX domain: Evidence for a two‐state mechanism
Authors: Morrone Angela , Giri Rajanish , Brunori Maurizio , Gianni Stefano 
Published: September 2012

AbstractThe debate about the presence and role of intermediates in the folding of proteins has been a critical issue, especially for fast folders. One of the classical methodologies to identify such metastable species is the “burst‐phase analysis,” whereby the observed signal amplitude from stopped‐flow traces is determined as a function of denaturant concentration. However, a complication may arise when folding is sufficiently fast to jeopardize the reliability of the stopped‐flow technique. In this study, we reassessed the folding of the KIX domain from cAMP Response Element‐Binding (CREB)‐binding protein, which has been proposed to involve the formation of an intermediate that accumulates in the dead time of the stopped flow. By using an in‐house‐built capillary continuous flow with a 50‐μs dead time, we demonstrate that this intermediate is not present; the problem arose because of the instrumental limitation of the standard stopped flow to assess very fast refolding rate constants (e.g., ≥500 s−1).
NMR structure of the calflagin Tb24 flagellar calcium binding protein of Trypanosoma brucei
Authors: Xu Xianzhong , Olson Cheryl L. , Engman David M. , Ames James B. 
Published: September 2012

AbstractFlagellar calcium binding proteins are expressed in a variety of trypanosomes and are potential drug targets for Chagas disease and African sleeping sickness. The flagellar calcium binding protein calflagin of Trypanosoma brucei (called Tb24) is a myristoylated and palmitoylated EF‐hand protein that is targeted to the inner leaflet of the flagellar membrane. The Tb24 protein may also interact with proteins on the membrane surface that may be different from those bound to flagellar calcium binding proteins (FCaBPs) in T. cruzi. We report here the NMR structure of Tb24 that contains four EF‐hand motifs bundled in a compact arrangement, similar to the overall fold of T. cruzi FCaBP (RMSD = 1.0 Å). A cluster of basic residues (K22, K25, K31, R36, and R38) located on a surface near the N‐terminal myristoyl group may be important for membrane binding. Non‐conserved residues on the surface of a hydrophobic groove formed by EF2 (P91, Q95, D103, and V108) and EF4 (C194, T198, K199, Q202, and V203) may serve as a target protein binding site and could have implications for membrane target recognition.
Supporting Smallholders to Access Sustainable Supply Chains: Lessons from the Indian Cotton Supply Chain
Authors: Fayet Laia , Vermeulen Walter J.V. 
Published: September 2012

ABSTRACTA significant number of different sustainable initiatives have emerged to improve sustainability and inclusion of small farmers in global supply chains. These include production process adjustment advice and implementation of different sustainable product standards. In practice two different approaches are taken. Development projects focus on enabling farmers to adjust their practices to Organic, Fairtrade and other standards requirements. In international trade, buyers from developed countries implement separate supply chain assurance systems. This article presents nine case studies of practices from both approaches in the cotton supply chain in India.The results show improvements in the livelihoods of small farmers but increased market access depends on what approaches are used. The future challenge is to combine the different approaches, creating market links and enhancing supply chain efficiency while providing development support at community levels. With such a balance it will be possible to assure project sustainability and maximize long‐term economical, environmental and social benefits. Copyright © 2012 John Wiley & Sons, Ltd and ERP Environment
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry
Authors: Ortiz Joseph Vincent 
Published: September 2012

AbstractElectron propagator theory provides a practical means of calculating electron binding energies, Dyson orbitals, and ground‐state properties from first principles. This approach to ab initio electronic structure theory also facilitates the interpretation of its quantitative predictions in terms of concepts that closely resemble those of one‐electron theories. An explanation of the physical meaning of the electron propagator's poles and residues is followed by a discussion of its couplings to more complicated propagators. These relationships are exploited in superoperator theory and lead to a compact form of the electron propagator that is derived by matrix partitioning. Expressions for reference‐state properties, relationships to the extended Koopmans's theorem technique for evaluating electron binding energies, and connections between Dyson orbitals and transition probabilities follow from this discussion. The inverse form of the Dyson equation for the electron propagator leads to a strategy for obtaining electron binding energies and Dyson orbitals that generalizes the Hartree–Fock equations through the introduction of the self‐energy operator. All relaxation and correlation effects reside in this operator, which has an energy‐dependent, nonlocal form that is systematically improvable. Perturbative arguments produce several, convenient (e.g. partial third order, outer valence Green's function, and second‐order, transition‐operator) approximations for the evaluation of valence ionization energies, electron affinities, and core ionization energies. Renormalized approaches based on Hartree–Fock or approximate Brueckner orbitals are employed when correlation effects become qualitatively important. Reference‐state total energies based on contour integrals in the complex plane and gradients of electron binding energies enable exploration of final‐state potential energy surfaces. © 2012 John Wiley & Sons, Ltd.This article is categorized under:

Electronic Structure Theory > Ab Initio Electronic Structure Methods
Binary L12 Intermetallics: A Statistical‐Thermodynamic Modeling of Ordering Phenomena, Behavior and Properties
Authors: Semenova Olga 
Published: September 2012

AbstractThe main objective of this paper is aimed towards a correct statistical‐thermodynamic modeling and description of the effects and changes associated with the creation of different defects in the crystal structure and their connection and influence on the properties of the binary L12 intermetallic systems. This was done by the using of a General Defect Correlation Model (GDCM), employing applications of the Bragg‐Williams‐Gorsky mean‐field approximation. The obtained results are compared to a model based on the Wagner‐Schottky approach with application of the grand canonical ensemble for non‐interacting point defects for description of the arrangement of anti‐structure and vacancy defects. The basic concept includes the evaluation of such characteristics of the intermetallic materials with L12 structures as the virtual critical temperatures of order‐disorder transformations, the pair‐wise interaction and defect formation energies, thermodynamic activities and defect concentrations, and also descriptions of long‐ranged (LRO) and short‐ranged (SRO) atomic correlations in the crystal lattice (including the possible correlation of nearest neighbor point defect combinations), which is difficult to obtain by other methods. The model calculations also are tested using experimental data on thermodynamic and structural properties.
Molecular Polyselenide Anions Sandwiched between Cationic Extended Metal Hydroxides: Synthesis and Structures of [Sr2Sn(OH)6(H2O)6]Se4 and [Sr2Sn(OH)6(H2O)5]Se3·H2O
Authors: Wang Xiqu , Wang Haiyin H. , Makarenko Boris , Jacobson Allan J. 
Published: September 2012

AbstractTwo new strontium tin hydroxy polyselenides [Sr2Sn(OH)6(H2O)6]Se4 (1) and [Sr2Sn(OH)6(H2O)5]Se3·H2O (2) were synthesized from hydrothermal reactions. Their structures were determined from single‐crystal X‐ray data measured at 218 K. Compound 1 crystallized in the space group P$\bar{1}$ with a = 5.935(1), b = 8.440(1), c = 9.464(2) Å, α = 97.292(2)°, β = 104.957(2)°, γ = 110.328(2)°. Compound 2 crystallized also in the space group P$\bar{1}$ with a = 10.658(2), b = 11.082(2), c = 15.797(2) Å, α = 73.303(4)°, β = 74.942(4)°, γ = 64.627(3)°. Both compounds have structures containing infinite cationic layers of hydrated metal hydroxides built from Sn(OH)6 octahedra and Sr(OH, H2O)n polyhedra. Molecular Se42– and Se32– anions are located in the interlayer spaces of 1 and 2, respectively. The Se42– anions of 1 adopt a flat zigzag conformation with a torsion angle of 0°.
Geochemical Behaviour of Vanadium, Chromium, Cobalt, Nickel, and Copper during Progressive Chloritization of Biotites in Granites
Authors: Viswanathan S. , Singh Yamuna , Mahabaleswar B. 
Published: September 2012

Abstract
Evaluation of the vanadium, chromium, cobalt, nickel, and copper contents of five biotites, chloritized to varying degrees, from a magmatic granitic series of the 2700-million-year-old Giants Range Batholith of Northeastern Minnesota, USA, on the southern margin of the Canadian Shield, determined by wavelength-dispersive x-ray fluorescence spectrometry, shows that, during progressive chloritization of biotites in granites, the content of vanadium decreases and the contents of chromium, cobalt, nickel, and copper increase. The results emphasise the need for great caution when interpreting whole-rock trace-element data in petrological research.
Efficacy of Electrical Resistivity Tomography Technique in Mapping Shallow Subsurface Anomaly
Authors: Kumar Dewashish 
Published: September 2012

Abstract
Electrical Resistivity Tomography is a versatile, fast and cost effective technique for mapping the shallow subsurface anomaly. It covers a wide spectrum of resistivity ranging from &lt;1 Ohm.m to several thousands of Ohm.m. In this paper applications and utility of two-dimensional Electrical Resistivity Tomography (ERT) technique are discussed to look into huge data density coverage, different signal strengths of data from subsurface and their implications in resolving the aquifer zones, related geological structures etc. of the substratum ranging from alluvium to tectonically disturbed hard rock ridge region of the country. The major advantages and flexibility of ERT over conventional resistivity methods are also discussed.
Fractal Analysis of Magnetite Grains – Implications for Interpreting Deformation Mechanism
Authors: Mamtani Manish A. 
Published: September 2012

Abstract
In the present study, the grain size (d) and shape of 225 magnetite grains, that crystallized at T&gt;600°C in a syntectonic granite (Godhra Granite, India) are evaluated and implications of data to decipher deformation mechanism of magnetite are discussed. Fractal (ruler) dimension (D) analysis of magnetite grains is performed and it is demonstrated that they show fractal behaviour. Smaller magnetite grains tend to be more serrated than the larger ones, which is manifested in the higher fractal (ruler) dimension (D) of the former. Assuming a natural strain rate ranging between 10-10 s-1 and 10-14 s-1, the grain size data fall dominantly in the dislocation creep field of the existing deformation mechanism map of magnetite for 630°C. However, SEM-EBSD studies reveal that subgrains are absent in the magnetite grains and they did not undergo dislocation creep. Thus it is inferred that the shape of magnetite grains was not controlled by dislocation creep. It is concluded that the higher serration and increased fractal dimension of finer magnetite grains implies the importance of diffusion creep as an important deformation mechanism at high-T for magnetite in polymineralic rocks.
Petrographic and Depositional Characteristics of Tadkeshwar Lignite Deposits (Cambay Basin), Gujarat
Authors: Singh Alpana , Thakur O. P. , Singh B. D. 
Published: September 2012

Abstract
Tadkeshwar lignite deposits are one of the important Lower Tertiary lignite deposits of Cambay Basin, Gujarat. These lignites are rich in huminite macerals followed by liptinite and inertinite with moderate to high proportions of associated mineral matter. Under fluorescence mode these are found to be rich in liptinite macerals, in particular the liptodetrinite and resinite. The type of huminite suggests that the lignite is formed from mixed vegetal source, i.e. woody forest vegetation and herbs, shrubs. The composition of macerals indicates the deposition of lignite in sub-aqueous condition in wet-reducing environment with intermittent exposure and subsidence of the peat surface. The rank of the Main and the Leader seams, determined through reflectance measurement, indicate that the lignite is less mature. The considerable amount of perhydrous huminite may have contributed to the lower reflectance values in some of the samples. Low rank and appreciable amount of mineral matter make the lignite suitable for its utilization in thermal power plants, however when upgraded or mixed with better quality coals it can be used for other industries.
Characterization of Bauxite Deposits from Kachchh Area, Gujarat
Authors: Jadhav G. N. , Sharma N. , Sen Priyanka 
Published: September 2012

Abstract
The bauxites deposits of Kachchh area in Gujarat are investigated to characterize them based on mineralogical and petrographic studies. The major bauxitic mineral in these occurrences is gibbsite, with minor concentration of boehmite and diaspore. Apart from the bauxitic minerals, the other associate minerals are kaolin, calcite, alunite and the iron ore minerals such as hematite and goethite and titanium rich anatase. The iron ore minerals (hematite and goethite) are 10-50microns in size and are disseminated throughout the oolitic and pisolitic bauxitic minerals. At places the goethite exhibits colloform texture. The preservation of basaltic texture in some of the samples indicate that the insitu nature of these bauxites, which are formed by the alteration of calcic plagioclase from the parent basalt. Although, the basalt occurs as the main parent rock for these bauxites, the presence of calcite in some of the samples represent the possibility of having a limestone parent rock at least in some of the bauxite occurrences.
Hydrogeology of a Buried Channel, Village Shenoli, District Satara, Maharashtra
Authors: Sinha A. K. , Singh R. P. , Khanna P. P. 
Published: September 2012

Abstract
A buried channel has been located, in the basaltic terrain, near village Shenoli, District Satara, Maharashtra. It is composed of a gritty mass formed of a semi-consolidated material. The resistivity value of the semi-consolidated formation is 6.30 Ohm - m whereas the resistivity values of the vesicular basalts range between 18 and 32 Ohm-m. The specific capacity, unit area specific capacity, specific capacity index, transmissivity and hydraulic conductivity, with respect of the buried channel, are 609.07 LPM/m of drawdown, 12.12 LPM/m3, 95.47 LPM/ m2, 353.26 m2/day and 55.37 m/day, respectively whereas the values of these parameters for basalt aquifers range from 67 to 117 LPM/m of drawdown, 0.7 to 4.27 LPM/ m3, 14.08 to 31.04 LPM/m2, 33.5 to 73.71 m2/day and 9.44 to 18.32 m/day, respectively. A comparison of the well characteristics and aquifer parameters reveal that the buried channel with semi-consolidated formation has distinctly better groundwater yielding properties.
The groundwater from the semi-consolidated formation has distinctly different quality. The electrical conductivity (EC) of the water from the basalt aquifers ranges between 417 and 555 micro mhos/cm with a modal value of 430 micro mhos/cm, which is 960 micro mhos/cm at 25° C for the semi-consolidated material forming the buried channel. The plots on the Trilinear diagram show that all the samples fall in field 5 where alkaline earths exceed alkalies and weak acids exceed strong acids but it is clear that the proportion of alkalies and weak acids in the water from the buried channel aquifer is higher than the water from the basalt aquifers.
Interpretation of Aero-Magnetic Data and Satellite Imagery to Delineate Structure – A Case Study for Uranium Exploration from Gwalior Basin, India
Authors: Markandeyulu A. , Patra I. , Raju B.V.S.N. , Chaturvedi A. K. , Parihar P. S. 
Published: September 2012

Abstract
The Paleo-Meso Proterozoic Gwalior basin (E – W), lying to NW fringe of Bundelkhand massif is represented by litho-package of lower arenaceous Par Formation and upper chemogenic Morar Formation. It is bounded by Indo-Gangetic alluvium in north and east, Kaimur sediments in west and Bundelkhand granitoids in south. Gwalior Basin has been the exploration target for uranium mineralization right from early 60's. Surface radioactivity anomalies due to uranium has been reported in both Par and Morar Formations of Gwalior Group and Vindhyan sediments. Besides presence of syngenetic uranium in the system, presence of post-depositional faults and fractures are the favorable factors. Aeromagnetic survey was carried out by AMD in 2002 with N-S lines of 500 m interval covering 9406 line km. The data with sampling interval of 0.1 sec was corrected for spikes, diurnal variation, IGRF, heading and lag. Final processed images are prepared after suitable leveling and gridding. First vertical derivative of TMI-RTP and tilt-angle derivative images are used to map the litho-contacts, lineaments and structural features. Numerous NE-SW trending low amplitude and NW-SE trending high amplitude magnetic linears corroborate with quartz reefs and basic dykes respectively. Besides, E-W to WNW-ESE and ENE-WSW trending fractures are also evident from the processed image maps. Further, the Euler’s depth solution of gridded aeromagnetic data calculated for structural indices of 0 and 1 are very consistent in locating the position of the causative sources. Based on the amplitude and textural character of processed aeromagnetic data, alteration zone is delineated well within the Morar Formation. Enhanced Thematic Mapper (ETM+) image with 30m resolution was merged with IRS PAN 1D (5.8 m resolution) for better spatial/radiometric resolution to extract litho-contacts and lineament patterns. Merged PAN band-4 after linear contrast and edge enhancement techniques deciphered detailed lineament pattern, which corroborate the magnetic data. Merged ETM+ (RGB 751) and PC (PC1-PC2-PC5) images depict litho-logical contrast. Integration of aeromagnetic and satellite imagery data helped in understanding the structural fabric of the Gwalior Basin and to identify favorable loci of uranium mineralization.