N-(2-furylcarbonyl)piperidine-1-carbothioamide

The title compound, C11H14N2O2S, was synthesized from furoyl isothiocyanate and piperidine in dry acetone. The thiourea group is in the thioamide form. The thiourea group makes a dihedral angle of 53.9 (1)degrees with the furan carbonyl group. In the crystal structure, molecules are linked by intermolecular N-H center dot center dot center dot O hydrogen bonds, forming one-dimensional chains along the c axis. An intramolecular N-H center dot center dot center dot O hydrogen bond is also present.

Theoretical investigation of atomic and electronic structures of Ga(2)O(3)(ZnO)(6)

Transparent conducting oxides (TCO) are widely used in technological applications ranging from photovoltaics to thin-film transparent field-effect transistors. In this work we report a first-principles investigation, based on density-functional theory, of the atomic and electronic properties of Ga(2)O(3)(ZnO)(6) (GZO(6)), which is a promising candidate to be used as host oxide for wide band gap TCO applications. We identify a low-energy configuration for the coherent distribution of the Ga and Zn atoms in the cation positions within the experimentally reported orthorhombic GZO(6) structure. Four Ga atoms are located in four-fold sites, while the remaining 12 Ga atoms in the unit cell form four shared Ga agglomerates (a motif of four atoms). The Zn atoms are distributed in the remaining cation sites with effective coordination numbers from 3.90 to 4.50. Furthermore, we identify the natural formation of twin-boundaries in GZO(6), which can explain the zigzag modulations observed experimentally by high-resolution transmission electron microscopy in GZO(n) (n=9). Due to the intrinsic twin-boundary formation, polarity inversion in the ZnO tetrahedrons is present which is facilitated by the formation of the Ga agglomerates. Our analysis shows that the formation of fourfold Ga sites and Ga agglomerates are stabilized by the electronic octet rule, while the distribution of Ga atoms and the formation of the twin-boundary help alleviate excess strain. Finally we identify that the electronic properties of GZO(6) are essentially determined by the electronic properties of ZnO, i.e., there are slight changes in the band gap and optical absorption properties.

4-Methyl-3-(2-phenoxyacetyl)-5-phenyl-1,3,4-oxadiazinan-2-one

The 1,3,4-oxadiazinane ring in the title compound, C(18)H(18)N(2)O(4), is in a twisted boat conformation. The two carbonyl groups are orientated towards the same side of the molecule. The dihedral angle between the planes of the benzene rings is 76.6 (3)degrees. Molecules are sustained in the three-dimensional structure by a combination of C-H center dot center dot center dot O, C-H center dot center dot center dot pi and pi-pi [shortest centroid-centroid distance = 3.672 (6) angstrom] interactions.

2-(4-Methoxyphenylsulfinyl)cyclohexan-1-one

The cyclohexanone ring in the title compound, C(13)H(16)O(3)S, is in a distorted chair conformation. The intramolecular S center dot center dot center dot O(carbonyl) distance is 2.814 (2) angstrom. Molecules are connected into a two-dimensional array via C-H center dot center dot center dot O contacts involving the carbonyl and sulfinyl O atoms.

Purification and characterization of an antimicrobial peptide produced by Pseudomonas sp strain 4B

An antimicrobial peptide produced by a bacterium isolated from the effluent pond of a bovine abattoir was purified and characterized. The strain was characterized by biochemical profiling and 16S rDNA sequencing as Pseudomonas sp. The antimicrobial peptide was purified by ammonium sulfate precipitation, gel filtration, and ion exchange chromatography. Direct activity on sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE) was observed. A major band on SDS-PAGE suggested that the antimicrobial peptide has a molecular mass of about 30 kDa. The substance was inhibitory to a broad range of indicator strains, including pathogenic and food spoilage bacteria such as Listeria monocytogenes, Bacillus cereus, Staphylococcus aureus, among other. The partially purified antimicrobial substance remained active over a wide temperature range and was resistant to all proteases tested. This substance showed different properties than other antimicrobials from Pseudomonas species, suggesting a novel antimicrobial peptide was characterized.

Low dimensional behavior in three-dimensional coupled map lattices

The analysis of one-, two-, and three-dimensional coupled map lattices is here developed under a statistical and dynamical perspective. We show that the three-dimensional CML exhibits low dimensional behavior with long range correlation and the power spectrum follows 1/f noise. This approach leads to an integrated understanding of the most important properties of these universal models of spatiotemporal chaos. We perform a complete time series analysis of the model and investigate the dependence of the signal properties by change of dimension. (c) 2008 Elsevier Ltd. All rights reserved.

THREE-DIMENSIONAL PHOTOIONIZATION STRUCTURE AND DISTANCES OF PLANETARY NEBULAE. IV. NGC 40

Continuing our series of papers on the three-dimensional (3D) structure and accurate distances of planetary nebulae (PNe), we present here the results obtained for PN NGC 40. Using data from different sources and wavelengths, we construct 3D photoionization models and derive the physical quantities of the ionizing source and nebular gas. The procedure, discussed in detail in the previous papers, consists of the use of 3D photoionization codes constrained by observational data to derive the 3D nebular structure, physical and chemical characteristics, and ionizing star parameters of the objects by simultaneously fitting the integrated line intensities, the density map, the temperature map, and the observed morphologies in different emission lines. For this particular case we combined hydrodynamical simulations with the photoionization scheme in order to obtain self-consistent distributions of density and velocity of the nebular material. Combining the velocity field with the emission-line cubes we also obtained the synthetic position-velocity plots that are compared to the observations. Finally, using theoretical evolutionary tracks of intermediate-and low-mass stars, we derive the mass and age of the central star of NGC 40 as (0.567 +/- 0.06) M(circle dot) and (5810 +/- 600) yr, respectively. The distance obtained from the fitting procedure was (1150 +/- 120) pc.

ON TWO-DIMENSIONAL QUASITOPOLOGICAL FIELD THEORIES

We study a class of lattice field theories in two dimensions that includes gauge theories. We show that in these theories it is possible to implement a broader notion of local symmetry, based on semisimple Hopf algebras. A character expansion is developed for the quasitopological field theories, and partition functions are calculated with this tool. Expected values of generalized Wilson loops are defined and studied with the character expansion.

Comparison of three-dimensional lower extremity running kinematics of young adult and elderly runners

The objective of this study was to compare the three-dimensional lower extremity running kinematics of young adult runners and elderly runners. Seventeen elderly adults (age 67-73 years) and 17 young adults (age 26-36 years) ran at 3.1ms-1 on a treadmill while the movements of the lower extremity during the stance phase were recorded at 120Hz using three-dimensional video. The three-dimensional kinematics of the lower limb segments and of the ankle and knee joints were determined, and selected variables were calculated to describe the movement. Our results suggest that elderly runners have a different movement pattern of the lower extremity from that of young adults during the stance phase of running. Compared with the young adults, the elderly runners had a substantial decrease in stride length (1.97 vs. 2.23m; P=0.01), an increase in stride frequency (1.58 vs. 1.37Hz; P=0.002), less knee flexion/extension range of motion (26 vs. 33; P=0.002), less tibial internal/external rotation range of motion (9 vs. 12; P0.001), larger external rotation angle of the foot segment (toe-out angle) at the heel strike (-5.8 vs. -1.0; P=0.009), and greater asynchronies between the ankle and knee movements during running. These results may help to explain why elderly individuals could be more susceptible to running-related injuries.

Sequential production of amylolytic and lipolytic enzymes by bacterium strain isolated from petroleum contaminated soil

Amylases and lipases are highly demanded industrial enzymes in various sectors such as food, pharmaceuticals, textiles, and detergents. Amylases are of ubiquitous occurrence and hold the maximum market share of enzyme sales. Lipases are the most versatile biocatalyst and bring about a range of bioconversion reactions such as hydrolysis, inter-esterification, esterification, alcoholysis, acidolysis, and aminolysis. The objective of this work was to study the feasibility for amylolitic and lipolytic production using a bacterium strain isolated from petroleum contaminated soil in the same submerged fermentation. This was a sequential process based on starch and vegetable oils feedstocks. Run were performed in batchwise using 2% starch supplemented with suitable nutrients and different vegetable oils as a lipase inducers. Fermentation conditions were pH 5.0; 30 degrees C, and stirred speed (200 rpm). Maxima activities for amyloglucosidase and lipase were, respectively, 0.18 and 1,150 U/ml. These results showed a promising methodology to obtain both enzymes using industrial waste resources containing vegetable oils.

Aerodynamic study of three-dimensional larynx models using finite element methods

The airflow velocities and pressures are calculated from a three-dimensional model of the human larynx by using the finite element method. The laryngeal airflow is assumed to be incompressible, isothermal, steady, and created by fixed pressure drops. The influence of different laryngeal profiles (convergent, parallel, and divergent), glottal area, and dimensions of false vocal folds in the airflow are investigated. The results indicate that vertical and horizontal phase differences in the laryngeal tissue movements are influenced by the nonlinear pressure distribution across the glottal channel, and the glottal entrance shape influences the air pressure distribution inside the glottis. Additionally, the false vocal folds increase the glottal duct pressure drop by creating a new constricted channel in the larynx, and alter the airflow vortexes formed after the true vocal folds. (C) 2007 Elsevier Ltd. All rights reserved.

STRESS-STRAIN CURVES FOR STEEL FIBER-REINFORCED CONCRETE IN COMPRESSION

This paper presents a study on the compressive behavior of steel fiber-reinforced concrete. In this study, an analytical model for stress-strain curve for steel fiber-reinforced concrete is derived for concretes with strengths of 40 MPa and 60 MPa at the age of 28 days. Those concretes were reinforced with steel fibers with hooked ends 35 mm long and with aspect ratio of 65. The analytical model was compared with some experimental stress-strain curves and with some models reported in technical literature. Also, the accuracy of the proposed stress-strain curve was evaluated by comparison of the area under stress-strain curve. The results showed good agreement between analytical and experimental data and the benefits of the using of fibers in the compressive behavior of concrete.

GENERALIZED FINITE ELEMENT METHOD FOR NONLINEAR THREE-DIMENSIONAL ANALYSIS OF SOLIDS

The Generalized Finite Element Method (GFEM) is employed in this paper for the numerical analysis of three-dimensional solids tinder nonlinear behavior. A brief summary of the GFEM as well as a description of the formulation of the hexahedral element based oil the proposed enrichment strategy are initially presented. Next, in order to introduce the nonlinear analysis of solids, two constitutive models are briefly reviewed: Lemaitre`s model, in which damage and plasticity are coupled, and Mazars`s damage model suitable for concrete tinder increased loading. Both models are employed in the framework of a nonlocal approach to ensure solution objectivity. In the numerical analyses carried out, a selective enrichment of approximation at regions of concern in the domain (mainly those with high strain and damage gradients) is exploited. Such a possibility makes the three-dimensional analysis less expensive and practicable since re-meshing resources, characteristic of h-adaptivity, can be minimized. Moreover, a combination of three-dimensional analysis and the selective enrichment presents a valuable good tool for a better description of both damage and plastic strain scatterings.

Microstructural characteristics and corrosion behavior of a super duplex stainless steel casting

The machining of super duplex stainless steel castings is usually complicated by the difficulty involved in maintaining the dimensional tolerances required for given applications. Internal stresses originating from the solidification process and from subsequent heat treatments reach levels that exceed the material`s yield strength, promoting plastic strain. Stress relief heat treatments at 520 degrees C for 2 h are an interesting option to solve this problem, but because these materials present a thermodynamically metastable condition, a few precautions should be taken. The main objective of this work was to demonstrate that, after solution annealing at 1130 degrees C and water quenching, stress relief at 520 degrees C for 2 h did not alter the duplex microstructure or impair the pitting corrosion resistance of ASTM A890/A890M Grade 6A steel. This finding was confirmed by microstructural characterization techniques, including light optical and scanning electron microscopy, and X-ray diffraction. Corrosion potential measurements in synthetic sea water containing 20,000 ppm of chloride ions were also conducted at three temperatures: 5 degrees C, 25 degrees C and 60 degrees C. (c) 2008 Elsevier Inc. All rights reserved.

Wavelet-Galerkin method for one-dimensional elastoplasticity and damage problems: Constitutive modeling and computational aspects

This work presents an analysis of the wavelet-Galerkin method for one-dimensional elastoplastic-damage problems. Time-stepping algorithm for non-linear dynamics is presented. Numerical treatment of the constitutive models is developed by the use of return-mapping algorithm. For spacial discretization we can use wavelet-Galerkin method instead of standard finite element method. This approach allows to locate singularities. The discrete formulation developed can be applied to the simulation of one-dimensional problems for elastic-plastic-damage models. (C) 2007 Elsevier Inc. All rights reserved.