New metal-organic precursors for MOCVD applications: Synthesis, characterization, crystal structure and thermal properties of mixed-ligand Mg(II) complexes

In an effort to develop new MOCVD precursors, mixed-ligand metal-organic complexes, bis (acetylacetonato-k(2)O,O') (2,2'-bipyridine-k(2)N,N') magnesium(II), and his (acetylacetonato-k(2)O,O') (1,10-phenanthroline-k(2)N,N') magnesium(II) were synthesized. Spectroscopic characterization and crystal structures confirmed them to be monomeric and stable complexes. Crystal structure analysis suggests in each of the magnesium(II) complexes, the metal center has a distorted octahedral coordination geometry. Thermo-gravimetric analysis (TGA/DTA) suggests that these complexes are volatile and thermally stable. The thermal characteristics of newly designed complexes make them attractive precursors for MOCVD applications. (c) 2012 Elsevier B.V. All rights reserved.

DEFINING alpha-HELIX GEOMETRY BY C-alpha ATOM TRACE vs (phi-psi) TORSION ANGLES: A COMPARATIVE ANALYSIS

A regular secondary structure is described by a well defined set of values for the backbone dihedral angles (phi,psi and omega) in a polypeptide chain. However in real protein structures small local variations give rise to distortions from the ideal structures, which can lead to considerable variation in higher order organization. Protein structure analysis and accurate assignment of various structural elements, especially their terminii, are important first step in protein structure prediction and design. Various algorithms are available for assigning secondary structure elements in proteins but some lacunae still exist. In this study, results of a recently developed in-house program ASSP have been compared with those from STRIDE, in identification of alpha-helical regions in both globular and membrane proteins. It is found that, while a combination of hydrogen bond patterns and backbone torsional angles (phi-psi) are generally used to define secondary structure elements, the geometry of the C-alpha atom trace by itself is sufficient to define the parameters of helical structures in proteins. It is also possible to differentiate the various helical structures by their C-alpha trace and identify the deviations occurring both at mid-positions as well as at the terminii of alpha-helices, which often lead to occurrence of 3(10) and pi-helical fragments in both globular and membrane proteins.

Sequence and conformational preferences at termini of alpha-helices in membrane proteins: Role of the helix environment

-helices are amongst the most common secondary structural elements seen in membrane proteins and are packed in the form of helix bundles. These -helices encounter varying external environments (hydrophobic, hydrophilic) that may influence the sequence preferences at their N and C-termini. The role of the external environment in stabilization of the helix termini in membrane proteins is still unknown. Here we analyze -helices in a high-resolution dataset of integral -helical membrane proteins and establish that their sequence and conformational preferences differ from those in globular proteins. We specifically examine these preferences at the N and C-termini in helices initiating/terminating inside the membrane core as well as in linkers connecting these transmembrane helices. We find that the sequence preferences and structural motifs at capping (Ncap and Ccap) and near-helical (N' and C') positions are influenced by a combination of features including the membrane environment and the innate helix initiation and termination property of residues forming structural motifs. We also find that a large number of helix termini which do not form any particular capping motif are stabilized by formation of hydrogen bonds and hydrophobic interactions contributed from the neighboring helices in the membrane protein. We further validate the sequence preferences obtained from our analysis with data from an ultradeep sequencing study that identifies evolutionarily conserved amino acids in the rat neurotensin receptor. The results from our analysis provide insights for the secondary structure prediction, modeling and design of membrane proteins. Proteins 2014; 82:3420-3436. (c) 2014 Wiley Periodicals, Inc.

Snap-through and pull-in instabilities of an arch-shaped beam under an electrostatic loading

The snap-through and pull-in instabilities of the micromachined arch-shaped beams under an electrostatic loading are studied both theoretically and experimentally. The pull-in instability that results in a system collision with an electrode substrate may lead to a system failure and, thus, limits the system maximum displacement. The beam/plate structure with a flat initial configuration under an electrostatic loading can only experience the pull-in instability. With the different arch configurations, the structure may experience either only the pull-in instability or the snap-through and pull-in instabilities together. As shown in our computation and experiment, those arch-shaped beams with the snap-through instability have the larger maximum displacement compared with the arch-shaped beams with only the pull-in stability and those with the flat initial configuration. The snap-through occurs by exerting a fixed load, and the structure experiences a discontinuous displacement jump without consuming power. Furthermore, after the snap-through jump, the structures are demonstrated to have the capacity to withstand further electrostatic loading without pull-in. Those properties of consuming no power and increasing the structure deflection range without pull-in is very useful in microelectromechanical systems design, which can offer better sensitivity and tuning range.

Sliding mode control law for a variable speedwind turbine

Modern wind turbines are designed in order to work in variable speed operations. To perform this task, wind turbines are provided with adjustable speed generators, like the double feed induction generator. One of the main advantage of adjustable speed generators is improving the system efficiency compared to fixed speed generators, because turbine speed can be adjusted as a function of wind speed in order to maximize the output power. However this system requires a suitable speed controller in order to track the optimal reference speed of the wind turbine. In this work, a sliding mode control for variable speed wind turbines is proposed. An integral sliding surface is used, because the integral term avoids the use of the acceleration signal, which reduces the high frequency components in the sliding variable. The proposed design also uses the vector oriented control theory in order to simplify the generator dynamical equations. The stability analysis of the proposed controller has been carried out under wind variations and parameter uncertainties by using the Lyapunov stability theory. Finally simulated results show, on the one hand that the proposed controller provides a high-performance dynamic behavior, and on the other hand that this scheme is robust with respect to parameter uncertainties and wind speed variations, that usually appear in real systems.

Plastic Analysis and Testing of multidirectional SFRC flag slabs

This paper presents a theoretical and experimental study of multidirectional steel fibers reinforced concrete slabs (SFRC). The study is based on a real building application using SFRC flag slabs. For the evaluation of the slabs bearing capacity, plastic calculations are performed both at section and structure levels. The section analysis uses the perfect plastic stress-strain diagram, with reference to the values of the strength characteristics of SFRC based on previous jobs that used similar fibers and dosages. In the structure analysis the plastic yield lines method has been used. This method relates the section last bearing moment and the plastic collapse load. The experimental campaign has consisted of the testing of six 2 m. diameter circular shaped slabs prototypes, and has allowed to verify the reference resistance used in the calculations.

Avaliação de ligações KK entre perfis tubulares em aço.

Em virtude do elevado grau de desenvolvimento da tecnologia em sua produção, a utilização de perfis tubulares é grandemente difundida em países como, por exemplo, Canadá, Inglaterra, Alemanha e Holanda. A utilização de tais perfis no Brasil era bastante restrita, limitando-se a coberturas espaciais. Atualmente, a situação do mercado brasileiro começa a se alterar em decorrência do significativo aumento da oferta de perfis tubulares estruturais. Este trabalho apresenta uma análise de ligações tipo KK com perfis tubulares circulares (CHS), com o intuito de estabelecer um quadro comparativo entre as formulações analíticas de dimensionamento proposta pelo Eurocode 3 Parte 1.8, 2 edição do guia de projeto de ligações tubulares do CIDECT, ABNT NBR 16239:2013, pelas equações propostas por Paul e Kurobane e critérios de deformação limite. A calibração de um modelo foi feita com dados numéricos e experimentais. Para cada um dos tipos de ligações analisadas, desenvolveu-se um modelo em elementos finitos no programa Ansys. As não-linearidades física e geométrica foram incorporadas aos modelos, a fim de se mobilizar totalmente a capacidade resistente da ligação. A não-linearidade do material foi considerada com o uso do critério de plastificação de Von Mises através de uma lei constitutiva tensão versus deformação bilinear. A não-linearidade geométrica foi introduzida no modelo através da Formulação de Lagrange Atualizado considerando-se a previsão de grandes deformações de forma a permitir a redistribuição de carregamento na ligação após o escoamento inicial. Foi proposto um modelo de uma treliça espacial composta por perfis tubulares de seção circular para comparar os resultados de análises de uma ligação isolada e a resposta desta mesma ligação como parte de uma treliça em escala real.

Genetic analysis of east and west coast populations of Penaeus monodon from India based on random amplified polymorphic DNA

The east and west coast populations of wild Penaeus monodon in India were genetically characterized by RAPD analysis using six highly polymorphic primers reported earlier. The average genetic similarities within populations, based on profiles generated by all the six primers, were 0.828 and 0.851 for the east and west coast populations, respectively, values with individual primers ranging from 0.744 to 0.889. The average genetic similarity between populations across all the primers was 0.774. The number of bands found to be polymorphic were 38 (51.35%) and 37 (50.68%) in the east and west coast populations, respectively. Primer 5 yielded the highest level of polymorphism (63.63%) in the east coast population whereas primer 3 yielded the lowest level of polymorphism (36.36%) in the west coast population. The study reveals the existence of genetic variation in P. monodon stocks providing scope for genetic improvement through selective breeding. It also provides baseline data for future work on population structure analysis of P. monodon.

Characterization and phylogenetic analysis of the chitinase gene from the Helicoverpa armigera single nucleocapsid nucleopolyhedrovirus

A putative chitinase gene was identified within the fragment EcoRI-K of the Helicoverpa armigera single-nucleocapsid nucleopolyhedrovirus (HearNPV, also called HaSNPIV) genome. The open reading frame (ORF) contains 1713 nucleotides (nt) and encodes a protein of 570 amino acids (aa) with a predicted molecular weight of 63.6 kDa. Transcription started at about 18 h post infection (p.i.) and the protein was first detected at 20 h p.i. The times of transcription and expression are characteristic of a late baculovirus gene. 5' and 3' RACE indicated that transcription was initiated from the adenine residue located at -246 nt upstream from the ATG start site and the poly (A) tail was added at 267 nt downstream from the stop codon. This is the first report on the molecular characterization of a chitinase from a single nucleocapsid NPV. The phylogeny of baculoviral chitinase genes were extensively examined in comparison with chitinases derived from bacteria, fungi, nematode, actinomycetes, viruses, insects and mammals. Neighbor-joining and most parsimony analyses showed that the baculoviral chitinases were clustered exclusively within gamma-proteobacteria. Our results strongly suggest that baculoviruses acquired their chitinase genes from bacteria. (C) 2004 Elsevier B.V. All rights reserved.

Structure and magnetic properties of ScFe6Ga6-type RCo5Ga7 (R = Y, Tb, Dy, Ho and Er)

The structure and magnetic properties of the RCo5Ga7 (R = Y, Tb, Dy, Ho and Er) compounds with the ScFe6Ga6-type structure have been studied. The stability of RCo5Ga7 is closely related with the ratio of the metal radii R-RE/R-(Co,R-Ga). With R-RE/R-(Co,R-Ga) less than or equal to 1.36, the compounds can be stabilized in the ScFe6Ga6-type structure. The lattice of RCo5Ga7 shrinks as the atomic order of R increases, and it is consistent with the lanthanide contraction. The structure analysis based on X-ray diffraction patterns reveals that in the orthorhombic RCo5Ga7 (Immm), R occupies the 2a site, and Co enters into the 8k and the 4h sites, and Ga is at the 4e, 4f, 4g, 4h and 8k sites. The interatomic distances and the coordination numbers of RCo5Ga7 are provided from the refinement results. The short interatomic distance (less than 2.480 Angstrom) between the Co ions results in the negative magnetic interaction, which does not favor ferromagnetic ordering. The magnetic moment of YCo5Ga7 is absent, and RCo5Ga7 (R = Tb, Dy, Ho and Er) may have long-range magnetic ordering with the paramagnetic Curie temperature lower than 5 K. (C) 2004 Elsevier Inc. All rights reserved.

Microphotoluminescence investigation of InAs quantum dot active region in 1.3 mu m vertical cavity surface emitting laser structure

Microphotoluminescence (mu-PL) investigation has been performed at room temperature on InAs quantum dot (QD) vertical cavity surface emitting laser (VCSEL) structure in order to characterize the QD epitaxial structure which was designed for 1.3 mu m wave band emission. Actual and precise QD emission spectra including distinct ground state (GS) and excited state (ES) transition peaks are obtained by an edge-excitation and edge-emission (EEEE) mu-PL configuration. Conventional photoluminescence methods for QD-VCSELs structure analysis are compared and discussed, which indicate the EEEE mu-PL is a useful tool to determine the optical features of the QD active region in an as-grown VCSEL structure. Some experimental results have been compared with simulation results obtained with the aid of the plane-wave admittance method. After adjustment of epitaxial growth according to EEEE mu-PL measurement results, QD-VCSEL structure wafer with QD GS transition wavelength of 1300 nm and lasing wavelength of 1301 nm was obtained.

Stress Analysis of the Superconducting Magnet of LPT

The superconducting magnet of the LPT (Lanzhou Penning trap) consists of nine coaxial coils. The maximum magnetic field is 7 T and thus results in a large magnetic force. In order to assure the mechanical stability, it is necessary to do the stress analysis of the magnet system. The 3D Finite Element Analysis of thermal and mechanical behavior was presented in this paper. For the numerical simulation and analysis of the phenomena inside the structure, the ADINA and TOSCA code were chosen right from start. The ADINA code is commonly used for numerical simulations of the structure analysis [1] and the TOSCA code is professional software to calculate the magnetic field and Lorentz Forces. The results of the analysis were evaluated in terms of the stress and deformation.

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

Photochemical synthesis, properties and X-ray crystal structure of tetrabutylammonium dodecamolybdophosphate heteropoly blue

The title heteropoly blue, (Bu4N)(6)H-10 [(PMo11MoO40)-Mo-VI-O-V](4) . H2O has been photochemically synthesized and characterized with elemental analysis, solid diffusion reflectance electronic spectra, CV, ESR, XPS, IR spectra, conductivity measurement and X-ray single crystal analysis. The crystallographic data for C96H218Mo48N6O169P4 are as follows: M-r = 8889.76, triclinic, P (1) over bar, a = 1.4142 (3) nm, b = 2.6027 (5) nm, c = 2.6403(5) nm, alpha = 113.96(3)degrees, beta = 90.05(3)degrees, gamma = 105.71(3)degrees, V = 8.481 (3) nm(3), Z = 1, D-c = 1.741 g/cm(3), F (000) = 4264, mu = 1.798 mm(-1). The X-ray crystal structure analysis reveals that there Is one independent molecule in the unit cell of the title heteropoly blue which contains four mixed-valence heteropoly anions, six tetrabutylammonium cations and one water molecule. Its molecular structure possesses a centrosymmetrical arrangement in the unit cell. The phosphorus atom is In the crystallographic inversion center of the heteropoly anion and the eight oxygen atoms surrounding central phosphorus atom comprise of a distorted hexahedron. Heteropolyanion has two equal sets of PO4 tetrahedron. The PO4 tetrahedron and the MoO6 octahedron in the polyanion are greatly distorted.

Synthesis, crystal structure and properties of H-8[P4W14O58Na4 (H2O)(20)] center dot 16H(2)O

A novel heteropoly tungstophosphates, H-8[P4W14O58Na4(H2O)(20)] . 16H(2)O, was synthesized by hydrothermal method and characterized by elemental analysis, IR spectrum and single-crystal X-ray structure analysis. The thermal stability of the compound was investigated by using TG-DTA. The crystal is triclinic system with space group P (1) over bar, a = 1. 137 9(2) nm, b=1. 363 2(3) nm, c=1. 627 1(3) nm; alpha=78. 20(3)degrees, beta=71, 20(3)degrees, gamma= 71. 62(3)degrees; V = 2. 252 5(8) nm(3), Z=1, M-r= 4 374. 38, D-c = 3. 225 mg/cm(3), mu = 18. 007 mm(-1), F(000)=1 972, R=0. 074 2, R-w=0. 200 4. The result of structure analysis shows that the anion of the compound consists of two PW7O29Na2(H2O)(10) subunits and two linked phosphorous atoms. A kind of microporous with size of 0. 661 4 nm X 0. 318 9 nm was formed in the crystal structure.