974 resultados para A. Nano-structures


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The hexamethylenetetramine (HMT) framework displays interesting stereoelectronic interactions of the anomeric type. In the highly symmetrical parent system, the nitrogen centres act as both donors and acceptors. Protonation lowers symmetry and also leads to an enhancement of the anomeric interaction around the protonated centre. X-ray diffraction crystal structures of four derivatives of HMT - with succinic, (DL)-malic, phthalic and 4-hydroxybenzoic acids - reveal significant trends. (The first three form well-defined salts, 4-hydroxybenzoic acid forming a co-crystalline compound.) Each molecular structure is essentially characterised by a major anomeric interaction involving the protonated centre as acceptor. In two cases (succinic and 4-hydroxybenzoic), secondary protonation leads to a weaker anomeric interaction site that apparently competes with the dominant one. Bond length changes indicate that the anomeric interaction decreases as malic > phthalic > succinic > 4-hydroxybenzoic, which correlates with the degree of proton transfer to the nitrogen centre. Along with other bond length and angle changes, the results offer insight into the applicability of the antiperiplanar lone pair hypothesis (ALPH) in a rigid system. (C) 2014 Elsevier B.V. All rights reserved.

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The hexamethylenetetramine (HMT) framework displays interesting stereoelectronic interactions of the anomeric type. In the highly symmetrical parent system, the nitrogen centres act as both donors and acceptors. Protonation lowers symmetry and also leads to an enhancement of the anomeric interaction around the protonated centre. X-ray diffraction crystal structures of four derivatives of HMT - with succinic, (DL)-malic, phthalic and 4-hydroxybenzoic acids - reveal significant trends. (The first three form well-defined salts, 4-hydroxybenzoic acid forming a co-crystalline compound.) Each molecular structure is essentially characterised by a major anomeric interaction involving the protonated centre as acceptor. In two cases (succinic and 4-hydroxybenzoic), secondary protonation leads to a weaker anomeric interaction site that apparently competes with the dominant one. Bond length changes indicate that the anomeric interaction decreases as malic > phthalic > succinic > 4-hydroxybenzoic, which correlates with the degree of proton transfer to the nitrogen centre. Along with other bond length and angle changes, the results offer insight into the applicability of the antiperiplanar lone pair hypothesis (ALPH) in a rigid system. (C) 2014 Elsevier B.V. All rights reserved.

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The drying of sessile, nano-silica laden water droplet is studied under ambient conditions, in the absence of any convection. The drying process can be divided into two distinct regimes. During regime 1, the outer edge of the droplet remains pinned and particles agglomerate at the droplet periphery similar to the traditional coffee ring. However in regime 2, with further evaporation, both the liquid contact line and the agglomeration front starts moving radially inwards from the initial contact edge. The contact between the liquid and the agglomerate is maintained throughout regime 2 and the vaporisation driven liquid edge recession essentially drives the inward growth of the particle deposition. Fast kinetics of particle aggregation results in rapid growth of this agglomeration front as seen from the experiments. A theoretical formulation involving a simplistic model of the agglomeration front growth based on particle mass balance has been proposed. (C) 2014 Elsevier Ltd. All rights reserved,

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Composite can deliver more than the individual elemental property of the material. Specifically chalcogenide- multi walled carbon nano tubes and chalcogenide- bilayer graphene composite materials could be interesting for the investigation, which have been less covered by the investigators. We describe micro structural properties of Se55Te25Ge20, Se55Te25Ge20 + 0.025% multi walled carbon nano tubes and Se55Te25Ge20 + 0.025% bilayer graphene materials. This gives realization of the alloying constituents inclusion/or diffusion inside the multi walled carbon nano tubes and bilayer graphene under the homogeneous parent alloy configuration. Raman spectroscopy, X-ray photoelectron spectroscopy, UV/Visible spectroscopy and Fourier transmission infrared spectroscopy have also been carried out under the discussion. A considerable core energy levels peak shifts have been noticed for the composite materials by the X-ray photoelectron spectroscopy. The optical energy band gaps are measured to be varied in between 1.2 and 1.3 eV. In comparison to parent (Se55Te25Ge20) alloy a higher infrared transmission has been observed for the composite materials. Subsequently, variation in physical properties has been explained on the basis of bond formation in solids. (C) 2014 Elsevier B. V. All rights reserved.

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Fractal dimension based damage detection method is studied for a composite structure with random material properties. A composite plate with localized matrix crack is considered. Matrix cracks are often seen as the initial damage mechanism in composites. Fractal dimension based method is applied to the static deformation curve of the structure to detect localized damage. Static deflection of a cantilevered composite plate under uniform loading is calculated using the finite element method. Composite material shows spatially varying random material properties because of complex manufacturing processes. Spatial variation of material property is represented as a two dimensional homogeneous Gaussian random field. Karhunen-Loeve (KL) expansion is used to generate a random field. The robustness of fractal dimension based damage detection methods is studied considering the composite plate with spatial variation in material properties.

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Lipoplex nano-aggregates constituted of plasmid DNA (pDNA) pEGFP-C3 and mixed cationic liposomes, consisting of several percentages of a gemini cationic lipid (GCL) of the 1,2-bis(hexadecyl imidazolium) oxyethylene series, referred to as (C(16)Im)(2)(C2O)(n), with oxyethylene spacers (n = 1, 2 or 3) between the imidazolium cationic groups and the DOPE zwitterionic helper lipid, have been characterized by various biophysical and biological approaches carried out at several GCL compositions (alpha), and either the mass or the effective charge ratio of the lipoplex. The electrochemical study by zeta-potential confirms that the three GCLs yield a 10% lower effective charge than the nominal one, while compacted pDNA yields only a 25% effective negative charge. The SAXS study reveals, irrespective of the spacer length (n) and effective charge ratio (rho(eff)), the presence of two lamellar structures, i.e., one (L-alpha,L-main) in the whole GCL composition and another (L-alpha,L-DOPE,L-rich) with higher periodicity values that coexists with the previous one at low GCL composition (alpha = 0.2). The cryo-TEM analysis shows two types of multilamellar structures consisting of cationic lipidic bilayers with pDNA sandwiched between them: a cluster-type (C-type) at low alpha = 0.2 and a fingerprint-type (FP-type) at alpha >= 0.5, both with similar interlamellar spacing (d) in agreement with the L-alpha,L-main structure determined by SAXS. Transfection efficacies (TEs) of each lipid mixture were determined in four different cell lines (HEK293T, HeLa, Caco-2 and A549) at several alpha and rho(eff) values in the absence and presence of serum (FBS). The optimized formulations (alpha = 0.2 and rho(eff) = 2.0) substantially transfect cells much better than a commercial transfection reagent, Lipofectamine 2000 and previously studied efficient lipoplexes containing other cationic head groups or spacers both in the absence and presence of serum. The activity of optimized formulations may be attributed to the combination of several factors, such as: (a) the fusogenic character of DOPE which results in higher fluidity of the lipoplexes at alpha = 0.2, (b) the coexistence of two lamellar structures at alpha = 0.2 that synergizes the TE of these lipid vectors, and mainly (c) the higher biocompatibility of the GCLs reported in this work due to the presence of two imidazolium cationic groups together with an oligo-oxyethylene spacer. The length of the spacer in the GCL seems to have less impact, although (C(16)Im)(2)(C2O)(n)/DOPEpDNA lipoplexes with n = 1 and 3 show higher gene transfection than n = 2. All the optimum formulations reported herein are all highly efficient with negligible levels of toxicity, and thus, may be considered as very promising gene vectors for in vivo applications.

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Using Generalized Gradient Approximation (GGA) and meta-GGA density functional methods, structures, binding energies and harmonic vibrational frequencies for the clusters O-4(+), O-6(+), O-8(+) and O-10(+) have been calculated. The stable structures of O-4(+), O-6(+), O-8(+) and O-10(+) have point groups D-2h, D-3h, D-4h, and D-5h optimized on the quartet, sextet, octet and dectet potential energy surfaces, respectively. Rectangular (D-2h) O-4(+) has been found to be more stable compared to trans-planar (C-2h) on the quartet potential energy surface. Cyclic structure (D-3h) of CA cluster ion has been calculated to be more stable than other structures. Binding energy (B.E.) of the cyclic O-6(+) is in good agreement with experimental measurement. The zero-point corrected B.E. of O-8(+) with D4h symmetry on the octet potential energy surface and zero-point corrected B.E. of O-10(+) with D-5h symmetry on the dectet potential energy surface are also in good agreement with experimental values. The B.E. value for O-4(+) is close to the experimental value when single point energy is calculated by Brueckner coupled-cluster method, BD(T). (C) 2014 Elsevier B.V. All rights reserved.

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Reinforced concrete (RC) beams of span 3 m were tested under incremental cyclic load at different loading rates and simultaneously during the fracture process in the RC beams acoustic emissions (AE) were recorded. An attempt has been made to study the Kaiser effect as a measure of damage in RC beams. It was observed that RC beams made with high strength concrete under incremental cyclic loading showed an obvious Kaiser effect before the failure load. The results may be useful to study the damage in concrete structures and provide a reference for the application of Kaiser effect in engineering practice. (C) 2014 Politechnika Wroclawska. Published by Elsevier Urban & Partner Sp. z.o.o. All rights reserved.

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In this study, a unique method was adopted to design porous membranes through crystallization induced phase separation in PVDF/PMMA (poly(vinylidene fluoride)/poly(methyl methacrylate)) blends. By etching out PMMA, which segregates either in the interlamellar and/or in the interspherulitic regions of the blends, nanoporous hierarchical structures can be derived. Different nanoparticles like titanium dioxide (TiO2), silver nanoparticle (Ag) decorated carbon nanotubes (Ag-CNTs), TiO2 decorated CNTs (TiO2-CNTs), Ag decorated TiO2 (Ag-TiO2) and Ag-TiO2 decorated CNTs (Ag@TiO2-CNTs) were synthesized and melt mixed with 80/20 PVDF/PMMA blends to render antibacterial activity to the membranes. Scanning electron microscopy (SEM) was used to study the crystalline morphology of the membranes. A significant improvement in the trans-membrane flux was obtained in the blends with Ag@TiO2 decorated CNTs as compared to the membranes derived from the neat blends, which can be attributed to the interconnected pores in these membranes. Both qualitative and quantitative studies of antifouling and antibacterial activity (using E. coli as a model bacterium) were performed using the standard plate count method. SEM micrographs clearly showed that the antifouling activity of the membranes was improved with addition of Ag@TiO2-CNTs. In the quantitative standard plate count method, the bacterial colony significantly decreased with the addition of Ag@TiO2-CNTs as against neat blends. This study opens a new avenue in the fabrication of polymer blend based membranes for water filtration.

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The trapezoidal rule, which is a special case of the Newmark family of algorithms, is one of the most widely used methods for transient hyperbolic problems. In this work, we show that this rule conserves linear and angular momenta and energy in the case of undamped linear elastodynamics problems, and an ``energy-like measure'' in the case of undamped acoustic problems. These conservation properties, thus, provide a rational basis for using this algorithm. In linear elastodynamics problems, variants of the trapezoidal rule that incorporate ``high-frequency'' dissipation are often used, since the higher frequencies, which are not approximated properly by the standard displacement-based approach, often result in unphysical behavior. Instead of modifying the trapezoidal algorithm, we propose using a hybrid finite element framework for constructing the stiffness matrix. Hybrid finite elements, which are based on a two-field variational formulation involving displacement and stresses, are known to approximate the eigenvalues much more accurately than the standard displacement-based approach, thereby either bypassing or reducing the need for high-frequency dissipation. We show this by means of several examples, where we compare the numerical solutions obtained using the displacement-based and hybrid approaches against analytical solutions.

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We present a hybrid finite element based methodology to solve the coupled fluid structure problem of squeeze film effects in vibratory MEMS devices, such as gyroscopes, RF switches, and 2D resonators. The aforementioned devices often have a thin plate like structure vibrating normally to a fixed substrate, and are generally not perfectly vacuum packed. This results in a thin air film being trapped between the vibrating plate and the fixed substrate which behaves like a squeeze film offering both stiffness and damping. For accurate modelling of such devices the squeeze film effects must be incorporated. Extensive literature is available on squeeze film modelling, however only a few studies address the coupled fluid elasticity problem. The majority of the studies that account for the plate elasticity coupled with the fluid equation, either use approximate mode shapes for the plate or use iterative solution strategies. In an earlier work we presented a single step coupled methodology using only one type of displacement based element to solve the coupled problem. The displacement based finite element models suffer from locking issues when it comes to modelling very thin structures with the lateral dimensions much larger than the plate thickness as is typical in MEMS devices with squeeze film effects. In this work we present another coupled formulation where we have used hybrid elements to model the structural domain. The numerical results show a huge improvement in convergence and accuracy with coarse hybrid mesh as compared to displacement based formulations. We further compare our numerical results with experimental data from literature and find them to be in good accordance.

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An unprecedented morphology of a titanium dioxide (TiO2) and cadmium sulfide (CdS) self-assembly obtained using a `truly' one-pot and highly cost effective method with a multi-gram scale yield is reported here. The TiO2-CdS assembly, comprising of TiO2 and CdS nanoparticles residing next to each other homogeneously self-assembling into `woollen knitting ball' like microspheres, exhibited remarkable potential as a visible light photocatalyst with high recyclability.

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The present study evaluates the synthesis by solvo-thermal method and electrocatalytic activity of nickel nano-particles encapsulated in hollow carbon sphere, in hydrogen and oxygen evolution reaction in PEM water electrolyzer. The XRD patterns have ascertained the formation of nickel metal with different planes in face centered cubic (fcc) and hexagonal closed pack (hcp) form. SEM and TEM images have confirmed the nickel nano-particles with diameter of 10-50 nm inside the 0.2 mu m sized hollow carbon spheres. The BET surface area values gradually decreased with greater encapsulation of nickel; although the electrochemical active surface area (ECSA) values have been calculated as quite higher. It confirms the well dispersion of nickel in the materials and induces their electrocatalytic performance through the active surface sites. The cyclic voltammetric studies have evaluated hydrogen desorption peaks as five times more intense in nickel encapsulated materials, in comparison to the pure hollow carbon spheres. The anodic peak current density value has reached the highest level of 1.9 A cm(-2) for HCSNi10, which gradually decreases with lesser amount of nickel in the electrocatalysts. These electrocatalysts have been proved electrochemically stable during their usage for 48 h long duration under potentiostatic condition. (C) 2015 Elsevier Ltd. All rights reserved.

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Secondary-structure elements (SSEs) play an important role in the folding of proteins. Identification of SSEs in proteins is a common problem in structural biology. A new method, ASSP (Assignment of Secondary Structure in Proteins), using only the path traversed by the C atoms has been developed. The algorithm is based on the premise that the protein structure can be divided into continuous or uniform stretches, which can be defined in terms of helical parameters, and depending on their values the stretches can be classified into different SSEs, namely -helices, 3(10)-helices, -helices, extended -strands and polyproline II (PPII) and other left-handed helices. The methodology was validated using an unbiased clustering of these parameters for a protein data set consisting of 1008 protein chains, which suggested that there are seven well defined clusters associated with different SSEs. Apart from -helices and extended -strands, 3(10)-helices and -helices were also found to occur in substantial numbers. ASSP was able to discriminate non--helical segments from flanking -helices, which were often identified as part of -helices by other algorithms. ASSP can also lead to the identification of novel SSEs. It is believed that ASSP could provide a better understanding of the finer nuances of protein secondary structure and could make an important contribution to the better understanding of comparatively less frequently occurring structural motifs. At the same time, it can contribute to the identification of novel SSEs. A standalone version of the program for the Linux as well as the Windows operating systems is freely downloadable and a web-server version is also available at .

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The crystal structures of nine peptides containing gamma(4)Val and gamma(4)Leu are described. The short sequences Boc-gamma(4)(R)Val](2)-OMe 1, Boc-gamma(4)(R)Val](3)-NHMe 2 and Boc-gamma(4)(S)Val-gamma(4)(R)Val-OMe 3 adopt extended apolar, sheet like structures. The tetrapeptide Boc-gamma(4)(R)Val](4)-OMe 4 adopts an extended conformation, in contrast to the folded C-14 helical structure determined previously for Boc-gamma(4)(R)Leu](4)-OMe. The hybrid alpha gamma sequence Boc-Ala-gamma(4)(R)Leu](2)-OMe 5 adopts an S-shaped structure devoid of intramolecular hydrogen bonds, with both alpha residues adopting local helical conformations. In sharp contrast, the tetrapeptides Boc-Aib-gamma(4)(S)Leu](2)-OMe 6 and Boc-Leu-gamma(4)(R)Leu](2)-OMe 7 adopt folded structures stabilized by two successive C-12 hydrogen bonds. gamma(4)Val residues have also been incorporated into the strand segments of a crystalline octapeptide, Boc-Leu-gamma(4)(R)Val-Val-(D)Pro-Gly-Leu-gamma(4)(R)Val-Val-OMe 8. The gamma gamma delta gamma tetrapeptide containing gamma(4)Val and delta(5)Leu residues adopts an extended sheet like structure. The hydrogen bonding pattern at gamma residues corresponds to an apolar sheet, while a polar sheet is observed at the lone delta residue. The transition between folded and extended structures at gamma residues involves a change of the torsion angle from the gauche to the trans conformation about the C-beta-C-alpha bond.