Structure characterization of molecular complexes for non-linear optical materials. II. 1 : 1 complexes of 4-methyl-morpholine-N-oxide (1) and 3-picoline-N-oxide (2) with 2,4,6-trinitrophenol, studied by X-ray, AM1 and DFT calculations

(1) C6H2N3O7- center dot C5H12NO2+, Mr = 346.26, P2(1)/c, a = 7.2356(6), b = 10.5765(9), c = 19.593(2) angstrom, 3 beta=95.101(6)degrees, V = 1493.5(2) angstrom(3), Z = 4, R-1 = 0.0414; (2) C6H2N3O7- center dot C6H8NO+, Mr = 38.24, P2(1)/n, a = 7.8713(5), b = 6.1979(7), c = 28.697(3) angstrom, beta = 90.028(7)degrees, V = 1400.0(2) angstrom(3), Z = 4, R-1 = 0.0416. The packing units in both compounds consist of hydrogen bonded cation-anion pairs. The (hyper)polarizabilities have been calculated for the crystallographic and optimized molecules, by AM1 and at the DFT/B3LYP(6-31G**) level.

Development of metal oxide nanoparticles by soft chemical method

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Synthesis, ferroelectric and optical properties of (Pb,Ca)TiO3 thin films by soft solution processing

Calcium modified lead titanate sol was synthesized using a soft solution processing, the so-called polymeric precursor method. In soft chemistry method, soluble precursors such as lead acetate trihydrate, calcium carbonate and titanium isopropoxide, as starting materials, were mixed in aqueous solution. Pb0.7Ca0.3TiO3 thin films were deposited on platinum-coated silicon and quartz substrates by means of the spinning technique. The surface morphology and crystal structure, dielectric and optical properties of the thin films were investigated. The electrical measurements were conducted on metal-ferroelectric-metal (MFM) capacitors. The typical measured small signal dielectric constant and dissipation factor at a frequency of 100 kHz were 299 and 0.065, respectively, for a thin film with 230 nm thickness annealed at 600degreesC for 2 h. The remanent polarization (2P(r)) and coercive field (E-c) were 32 muC/cm(2) and 100 kV/cm, respectively. Transmission spectra were recorded and from them, refractive index, extinction coefficient, and band gap energy were calculated. Thin films exhibited good optical transmissivity, and had optical direct transitions. The present study confirms the validity of the DiDomenico model for the interband transition, with a single electronic oscillator at 6.858 eV. The optical dispersion behavior of PCT thin film was found to fit well the Sellmeir dispersion equation. The band gap energy of the thin film, annealed at 600degreesC, was 3.56 eV. The results confirmed that soft solution processing provides an inexpensive and environmentally friendly route for the preparation of PCT thin films.

Dinuclear Azide-Bridged Copper(II) Complex as Building Block for the Assembly of a 2D-Supramolecular Array

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Structural and dielectric properties of Ba0.5Sr0.5(SnxTi1-x)O-3 ceramics obtained by the soft chemical method

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Strain behavior of lanthanum modified BiFeO3 thin films prepared via soft chemical method

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Structural phase evolution of strontium-doped lead titanate thin films prepared by the soft chemical technique

Strontium-modified lead titanate thin films with composition Pb1-xSrxTiO3 were grown on Pt/Ti/SiO2/Si substrates using the polymeric precursor method. The structural phase evolution as a function of the Sr contents was studied using micro-Raman scattering, specular reflectance infrared Fourier transform spectroscopy, and x-ray diffraction. The results showed a gradual change from tetragonal to cubic structure, the transition occurring at about x = 0.58. The infrared reflectance spectra showed that the frequency of several peaks decreases as the strontium concentration increases. These features are correlated with a decrease in the tetragonal distortion of the TiO6 octahedra as the strontium concentration increases.

Meta-heuristic approaches for a soft drink industry problem

The present paper evaluates meta-heuristic approaches to solve a soft drink industry problem. This problem is motivated by a real situation found in soft drink companies, where the lot sizing and scheduling of raw materials in tanks and products in lines must be simultaneously determined. Tabu search, threshold accepting and genetic algorithms are used as procedures to solve the problem at hand. The methods are evaluated with a set of instance already available for this problem. This paper also proposes a new set of complex instances. The computational results comparing these approaches are reported. © 2008 IEEE.

Biological response to wollastonite doped α-tricalcium phosphate implants in hard and soft tissues in rats

The biological response following subcutaneous and bone implantation of β-wollastonite(β-W)-doped α-tricalcium phosphate bioceramics in rats was evaluated. Tested materials were: tricalcium phosphate (TCP), consisting of a mixture of α- and β-polymorphs; TCP doped with 5 wt. % of β-W (TCP5W), composed of α-TCP as only crystalline phase; and TCP doped with 15 wt. % of β-W (TCP 15), containing crystalline α-TCP and β-W. Cylinders of 2×1 mm were implanted in tibiae and backs of adult male Rattus norvegicus, Holtzman rats. After 7, 30 and 120 days, animals were sacrificed and the tissue blocks containing the implants were excised, fixed and processed for histological examination. TCP, TCP5W and TCP15W implants were biocompatible but neither bioactive nor biodegradable in rat subcutaneous tissue. They were not osteoinductive in connective tissue either. However, in rat bone tissue β-W-doped α-TCP implants (TCP5W and TCP 15W) were bioactive, biodegradable and osteoconductive. The rates of biodegradation and new bone formation observed for TCP5W and TCP15W implants in rat bone tissue were greater than for non-doped TCP.

Evaluation of hardness and colour change of soft liners after accelerated ageing.

INTRODUCTION: Soft liners have been developed to offer comfort to denture wearers. However, this comfort is compromised when there is a change in the properties of the material, causing colour change, solubility, absorption and hardening. These characteristics can compromise the longevity of soft liners. AIM: The aim of this in vitro study was to investigate the effect of ageing on both the hardness and colour change of two soft liners following accelerated ageing. METHODS: Two denture liners, one resin based (Trusoft, Bosworth, Illinois, USA) and one silicone based (Ufi Gel P, Voco GMBH, Cuxhaven, Germany), were tested in this study for both hardness (using the Shore A scale) and colour change (using the CIE L*a*b* colour scale), initially and after 1008 hours (6 weeks) of accelerated ageing. Statistical analysis was performed using the unpaired t-test with the Welch correction. RESULTS: These indicated that both materials increased in hardness and underwent colour change after accelerated ageing. The initial hardness of Trusoft was far lower than that of Ufi Gel P (18.2 Shore A units vs 34.8 Shore A units). However, for Trusoft the changes for both hardness (from 18.2 to 52.1 Shore A units) and colour change (16.85 on the CIE L*a*b* colour scale) were greater than those for Ufi Gel P, for which hardness changed from 34.8 to 36.5 Shore A units and the colour change was 5.19 on the CIE L*a*b* colour scale. CONCLUSIONS: Ufi Gel P underwent less hardness and colour change after accelerated ageing than Trusoft. On the other hand, the use of Trusoft may be preferable in cases where initial softness is a major consideration, such as when relining an immediate denture after implant surgery.

Cu0.5Zn0.5Fe2O4 ferrite for application as a soft magnetic material

This work involved the synthesis and characterization of Cu0.5Zn0.5Fe2O4 ferrite powders prepared by combustion reaction for use as soft magnetic materials. The powders were characterized by nitrogen adsorption (BET), XRD, Rietveld refinement, SEM, TEM and magnetic measures. The results indicate that the combustion reaction yielded crystalline powders containing spinel ferrite as the primary phase and traces of Fe2O3 as secondary phase. The crystallite size and lattice microdeformation calculated from Rietveld refinements were 36 and 0.24 nm, respectively. The micrographic analysis revealed particles smaller than 100 nm and fine particle agglomerates. The particles were approximately spherical and their size, calculated by TEM, was 29 nm. The magnetic parameters indicated that the Cu-Zn ferrite powders presented closed hysteresis loops and soft magnetic properties. © (2012) Trans Tech Publications, Switzerland.

Low-temperature synthesis of nanosized bismuth ferrite by the soft chemical method

This paper describes research on a simple low-temperature synthesis route to prepare bismuth ferrite nanopowders by the polymeric precursor method using bismuth and iron nitrates. BiFeO 3 (BFO) nanopowders were characterized by means of X-ray diffraction analyses, (XRD), Fourier transform infrared (FT-IR) spectroscopy, Raman spectroscopy (Raman), thermogravimnetric analyses (TG-DTA), ultra-violet/vis (UV/Vis) and field emission scanning electron microscopy (FE-SEM). XRD patterns confirmed that a pure perovskite BiFeO 3 structure with a rhombohedral distorted perovskite structure was obtained by heating at 850 °C for 4 hours. Typical FT-IR spectra for BFO powders revealed the formation of a perovskite structure at high temperatures due to a metal-oxygen bond while Raman modes indicated oxygen octahedral tilts induced by structural distortion. A homogeneous size distribution of BFO powders obtained at 850 °C for 4 hours was verified by FE-SEM analyses. © 2012 Elsevier Ltd and Techna Group S.r.l.

Piezoresponse force microscopy characterization of rare-earth doped BiFeO3 thin films grown by the soft chemical method

The multiferroic behavior with ion modification using rare-earth cations on crystal structures, along with the insulating properties of BiFeO3 (BFO) thin films was investigated using piezoresponse force microscopy. Rare-earth-substituted BFO films with chemical compositions of (Bi 1.00-xRExFe1.00O3 (x=0; 0.15), RE=La and Nd were fabricated on Pt (111)/Ti/SiO2/Si substrates using a chemical solution deposition technique. A crystalline phase of tetragonal BFO was obtained by heat treatment in ambient atmosphere at 500 °C for 2 h. Ion modification using La3+ and Nd3+ cations lowered the leakage current density of the BFO films at room temperature from approximately 10-6 down to 10-8 A/cm2. The observed improved magnetism of the Nd3+ substituted BFO thin films can be related to the plate-like morphology in a nanometer scale. We observed that various types of domain behavior such as 71° and 180° domain switching, and pinned domain formation occurred. The maximum magnetoelectric coefficient in the longitudinal direction was close to 12 V/cm Oe. © 2012 Elsevier Ltd and Techna Group S.r.l.

Supramolecular assemblies and magnetic behaviors of the M(II)/p-aminopyridine/malonate (M = Ni, Mn, Cu, Co) systems

The coordination compounds [Ni(μ-mal)(apy)2(H 2O)]·2.8H2O (1), [Mn(μ-mal)(H2O) 2] (2), (apyH)2[Cu(μ-mal)2] (3) and (apyH)2[Co(mal)2(H2O)2] (4) (mal = malonate, apy = p-aminopyridine) have been synthesized and characterized by elemental analysis, vibrational spectroscopy, single crystal X-ray diffraction and magnetometry. With exception of 4, the malonate group acts as bridging ligand leading to the formation of one-dimensional polymeric chains. In compound 1 it was observed the coordination of the p-aminopyridine in the axial positions of the distorted octahedral coordination sphere. The solid-state structure exhibits a high complex 3D network formed by several supramolecular interactions. Magnetic properties were determined for all members of the series and indicate that the materials behave are normal paramagnets, except the Mn polymer 2 which exhibits an antiferromagnetic ground state. © 2013 Elsevier Ltd. All rights reserved.

Surface Roughness of Acrylic and Silicone-Based Soft Liners: In Vivo Study in a Rat Model

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)