Antioxidant and antimicrobial properties of 2-(4,5-dihydro-1H-pyrazol-1-yl)-pyrimidine and 1-carboxamidino-1H-pyrazole derivatives

Five previously synthesized 4-trifluoromethyl-2-(5-aryl-3-styryl-1H-pyrazol-1yl)-pyrimidines and six 5-aryl-3-styryl-1-carboxamidino-1H-pyrazole derivatives were screened for their antioxidant proprieties. The antioxidant activities were evaluated by using the DPPH and the HRP/luminol/H2O2 chemiluminescence assay systems and for their antimicrobial activity (MIC). The results were good for those series in some concentration in comparison with the standards.

Measurement of neutral mesons in p plus p collisions at root s=200 GeV and scaling properties of hadron production

The PHENIX experiment at the Relativistic Heavy Ion Collider has measured the invariant differential cross section for production of K(S)(0), omega, eta', and phi mesons in p + p collisions at root s 200 GeV. Measurements of omega and phi production in different decay channels give consistent results. New results for the omega are in agreement with previously published data and extend the measured p(T) coverage. The spectral shapes of all hadron transverse momentum distributions measured by PHENIX are well described by a Tsallis distribution functional form with only two parameters, n and T, determining the high-p(T) and characterizing the low-p(T) regions of the spectra, respectively. The values of these parameters are very similar for all analyzed meson spectra, but with a lower parameter T extracted for protons. The integrated invariant cross sections calculated from the fitted distributions are found to be consistent with existing measurements and with statistical model predictions.

Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies

The solvent effects on the low-lying absorption spectrum and on the (15)N chemical shielding of pyrimidine in water are calculated using the combined and sequential Monte Carlo simulation and quantum mechanical calculations. Special attention is devoted to the solute polarization. This is included by an iterative procedure previously developed where the solute is electrostatically equilibrated with the solvent. In addition, we verify the simple yet unexplored alternative of combining the polarizable continuum model (PCM) and the hybrid QM/MM method. We use PCM to obtain the average solute polarization and include this in the MM part of the sequential QM/MM methodology, PCM-MM/QM. These procedures are compared and further used in the discrete and the explicit solvent models. The use of the PCM polarization implemented in the MM part seems to generate a very good description of the average solute polarization leading to very good results for the n-pi* excitation energy and the (15)N nuclear chemical shield of pyrimidine in aqueous environment. The best results obtained here using the solute pyrimidine surrounded by 28 explicit water molecules embedded in the electrostatic field of the remaining 472 molecules give the statistically converged values for the low lying n-pi* absorption transition in water of 36 900 +/- 100 (PCM polarization) and 36 950 +/- 100 cm(-1) (iterative polarization), in excellent agreement among one another and with the experimental value observed with a band maximum at 36 900 cm(-1). For the nuclear shielding (15)N the corresponding gas-water chemical shift obtained using the solute pyrimidine surrounded by 9 explicit water molecules embedded in the electrostatic field of the remaining 491 molecules give the statistically converged values of 24.4 +/- 0.8 and 28.5 +/- 0.8 ppm, compared with the inferred experimental value of 19 +/- 2 ppm. Considering the simplicity of the PCM over the iterative polarization this is an important aspect and the computational savings point to the possibility of dealing with larger solute molecules. This PCM-MM/QM approach reconciles the simplicity of the PCM model with the reliability of the combined QM/MM approaches.

Elastic Maier-Saupe-Zwanzig model and some properties of nematic elastomers

We introduce a simple mean-field lattice model to describe the behavior of nematic elastomers. This model combines the Maier-Saupe-Zwanzig approach to liquid crystals and an extension to lattice systems of the Warner-Terentjev theory of elasticity, with the addition of quenched random fields. We use standard techniques of statistical mechanics to obtain analytic solutions for the full range of parameters. Among other results, we show the existence of a stress-strain coexistence curve below a freezing temperature, analogous to the P-V diagram of a simple fluid, with the disorder strength playing the role of temperature. Below a critical value of disorder, the tie lines in this diagram resemble the experimental stress-strain plateau and may be interpreted as signatures of the characteristic polydomain-monodomain transition. Also, in the monodomain case, we show that random fields may soften the first-order transition between nematic and isotropic phases, provided the samples are formed in the nematic state.

Structural, dielectric, and optical properties of yttrium calcium borate glasses

Structural and optical properties of stable glasses in the Y(2)O(3)-CaO-B(2)O(3) system, containing the same Y/Ca ratio as the YCa(4)O(BO(3))(3) (YCOB) crystal, were determined from Raman and reflectance infrared spectroscopy. Changes in optical functions with composition are associated with an increase in the number of non-bridging oxygen and to calcium/yttrium oxides content. Refractive indexes values (from 1.597 to 1.627 at lambda=2 mu m) are in good agreement with those of the YCOB crystal, an indication that these glasses are potential candidates for optical applications due to their ease of shaping as large bulk samples or fibers.

Thermodynamic modeling of pyroelectric and piezoelectric properties of cellular polymers

A thermodynamic approach is presented to model devices manufactured with cellular polymers. They are heterogeneous nonpolar space-charge electrets that exhibit much higher piezoelectricity than the well-known ferroelectric polymers. Their pyroelectric and piezoelectric properties are characterized by adequate coefficients which quantify the performance of devices manufactured with those materials. The method presented in this contribution to calculate those coefficients is exact and consistent avoiding ad hoc simplifications introduced in other approaches. The results obtained by this method allow drawing conclusions regarding device optimization.

Microstructuration induced differences in the thermo-optical and luminescence properties of Nd:YAG fine grain ceramics and crystals

The temperature and compositional dependences of thermo- optical properties of neodymium doped yttrium aluminum garnet (YAG) crystals and fine grain ceramics have been systematically investigated by means of time- resolved thermal lens spectrometry. We have found that Nd:YAG ceramics show a reduced thermal diffusivity compared to Nd:YAG single crystals in the complete temperature range investigated (80-300 K). The analysis of the time- resolved luminescent properties of Nd(3+) has revealed that the reduction in the phonon mean free path taking place in Nd:YAG ceramics cannot be associated with an increment in the density of lattice defects, indicating that phonon scattering at grain boundaries is the origin of the observed reduction in the thermal diffusivity of Nd: YAG ceramics. Finally, our results showed the ability of the time- resolved thermal lens to determine and optimize the thermo- optical properties of Nd: YAG ceramic based lasers. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2975335]

Morphological and mechanical properties of hybrid matrices of polysiloxane-polyvinyl alcohol prepared by sol-gel technique and their potential for immobilizing enzyme

Hybrid matrices of polysiloxane-polyvinyl alcohol (POS-PVA) were prepared by sol-gel technique using different concentrations of the organic component (polyvinyl alcohol, PVA) in the synthesis medium. The goal was to prepare carriers for immobilizing enzyme by taking into consideration properties as hardness, mean pore diameter, specific surface area and pore size distribution. The matrices were activated with sodium metaperiodate to render functional groups for binding the lipase from Candida rugosa, used here as a study model. Results showed that low proportion of PVA gave POS-PVA with low surface area and pore volume, although with higher hardness. The chemical activation decreased the pore volume and increased the pore size with a decrease on the surface area of about 60-75%. The matrices for enzyme immobilization were chosen considering the best combination of high surface area and hardness. Thus, the POS-PVA prepared with 5.56 x 10(-5) M of PVA with a surface area of 123 m(2)/g and hardness of 71 HV (50 gf 30 s) was shown to be suitable to immobilize the lipase, with an immobilization yield of about 40%. (c) 2008 Elsevier B.V. All rights reserved.

Production, microstructural characterization and mechanical properties of as-cast Ti-10Mo-xNb alloys

Beta titanium (Ti) alloys are one of the most promising groups of Ti alloys for biomedical applications. This work presents the production, microstructural characterization, and mechanical properties of as-cast Ti-10Mo-xNb (x = 0, 3, 6, 9, 20, and 30) alloys. They were produced via arc melting and characterized by scanning electron microscopy and X-ray diffraction. The density of each alloy was measured by the Archimedes method and the mechanical characterization was carried out by using the Vickers microhardness test and Young`s modulus measurements. The results show a near beta microstructure for niobium (Nb) contents lower or equal to 9 wt% while beta single-phase microstructure was obtained for higher Nb additions. The microhardness values decreased with the increase of Nb content in the alloys. The elastic modulus values of Ti-10Mo-3Nb and Ti-10Mo-20Nb alloys were lower than those of cp Ti and Ti-6Al-4V.

Compositional and textural properties of milkfat-soybean oil enzymatic interesterification

Milkfat-soybean oil blends were enzymatically interesterified (EIE) by Aspergillus niger lipase immobilized on SiO(2)-PVA hybrid composite in a solvent free system. An experimental mixture design was used to study the effects of binary blends of milkfat-soybean oil (MF:SBO) at different proportions (0:100; 25:75; 33:67; 50:50; 67:33; 75:25; 100:0) on the compositional and textural properties of the EIE products, considering, as response variables, the interesterification yield (IY), consistency and hardness. Lipase-catalysed interesterification reactions increased the relative proportion of TAGs` C(46)-C(52) and decreased the TAGs` C(40)-C(42) and C(54) concentrations. The highest IY was attained (10.8%) for EIE blend of MF:SBO 67:33 resulting in a more spreadable material at refrigerator temperature in comparison with butter, milkfat or non-interesterified (NIE) blend. In this case, consistency and hardness values were at least 32% lower than values measured for butter. Thus, using A. niger lipase immobilized on SiO(2)-PVA improves the textural properties of milkfat and has potential for development of a product incorporating unsaturated and essential fatty acids from soybean oil. (C) 2010 Elsevier Ltd. All rights reserved.

Thermal, structural and optical properties of Al(2)CoO(4)-Crocoite composite nanoparticles used as pigments

Al(2)CoO(4)-PbCrO(4) and Al(2)CoO(4)-Pb(2)CrO(5) crystalline powders in different proportions were obtained by the polymeric precursor method. Differential scanning calorimetry (DSC) and thermogravimetry (TG) techniques were used to accurately characterize the distinct thermal events occurring during synthesis. The TG and DSC results revealed a series of overlapping decomposition reactions due to different exothermal events, which were identified as H(2)O and NO(x) elimination and polymer pyrolysis. The X-ray diffraction patterns of the xAl(2)CoO(4)-(1 - x)PbCrO(4) and xAl(2)CoO(4)-(1 - x)Pb(2)CrO(5) mixed compounds, with x = 1, 0.75, 0.5, 0.25 and 0, were obtained in the crystalline form with their respective phases, and proved consistent with the nominal compositions. The synthesis of these two systems yielded nine different colors and shades.

Influence of aggregates grading and water/cement ratio in workability and hardened properties of mortars

Mortar is the material responsible for the distribution of stresses in masonry structures. The knowledge about the fresh and hardened properties of mortar is fundamental to ensure a good performance of masonry walls. Water/cement ratio and aggregates grading are among several variables that influence physical and mechanical behaviour of mortars. An experimental program is presented in order to evaluate the influence of aggregates grading and water/cement ratio in workability and hardened properties of mortars. Eighteen compositions of mortar are prepared using three relations cement:lime:sand, two types of sand and three water/cement ratios. Specimens are analyzed through flow table test, compressive and flexural strength tests. Results indicate that the increase of water/cement ratio reduces the values of hardened properties and increases the workability. Besides, sands grading has no influence in compressive strength. On the other hand, significant differences in deformation capacity of mortars were verified with the variation of the type of sand. Finally, some correlations are presented among hardened properties and the compressive strength. (C) 2010 Elsevier Ltd. All rights reserved.

Microstructure and mechanical properties of laser-welded joints of TWIP and TRIP steels

With the aim of investigating a laser-welded dissimilar joint of TWIP and TRIP steel sheets, the microstructure was characterized by means of OM, SEM, and EBSD to differentiate the fusion zone, heat-affected zone, and the base material. OIM was used to differentiate between ferritic, bainitic, and martensitic structures. Compositions were measured by means of optical emission spectrometry and EDX to evaluate the effect of manganese segregation. Microhardness measurements and tensile tests were performed to evaluate the mechanical properties of the joint. Residual stresses and XRD phase quantification were used to characterize the weld. Grain coarsening and martensitic areas were found in the fusion zone, and they had significant effects on the mechanical properties of the weld. The heat-affected zone of the TRIP steel and the corresponding base material showed considerable differences in the microstructure and properties. (C) 2009 Elsevier B.V. All rights reserved.

Mechanical and tribological properties of a sintered glass-ceramic compared to granite and porcelainized stoneware

Mechanical and tribological properties of a partially crystallized sintered glass-ceramic were compared to two commercial floor tiles: black granite and porcelainized stoneware. Mechanical properties, hardness and elastic modulus were evaluated by instrumented indentation. Friction coefficient and wear characterization were evaluated using a reciprocating ball-on-flat tribometer in two controlled environments: air with relative humidity of 53% and under running water at 23 degrees C. The sintered glass-ceramic and porcelainized stoneware presented similar mechanical and tribological properties. Regarding the mechanical and tribological properties, the results suggest that this glass-ceramic is suitable to be used as industrial tile. (C) 2011 Elsevier B.V. All rights reserved.

Computational evaluation of flexural toughness of FRC and fracture properties of plain concrete

In this paper, a computational tool concerning the computation of flexural and fracture toughness of cement based composites is presented. Firstly, RILEM`s (Reunion Internationale des Laboratoires d`Essais de Materiaux) recommendations related to the analysis of FRC in three-point bend tests are discussed in their relevant aspects regarding the computational implementations. The determination of other mechanical properties such as the Young modulus has been added to the program. Taking this into account, a new formulation based on displacements is used. In the second part of the paper, the determination of fracture properties of concrete, such as the fracture energy, G(F) , and the fracture toughness, K-IC(S), is discussed regarding the computational strategies used in the implementations. Several features whereby anterior data can be reanalyzed, obtained from other standards and recommendations, have been incorporated into the program, therefore allowing comparative studies and back analysis activities.