The generator coordinate method for a reaction coordinate coupled to a harmonic oscillator bath

This paper investigates the usefulness of the generator coordinate method (GCM) for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. Models for the unimolecular dissociation and isomerization process (proton transfer) are analyzed. The GCM results, presented in analytical form, provide a very good description and are compared to other methods Like the basis set method and multiconfiguration time dependent self-consistent field. (C) 1998 American Institute of Physics. [S0021-9606(98)50934-8].

Black-hole back-reaction - a toy model

Using a kink of arbitrary shape as a toy model for a black hole ( horizon), we study the back-reaction of the evaporation process and find that the horizon is always pushed back ( as in the gravitational case). The associated heat capacity and entropy variation, on the other hand, can be positive or negative, depending on the parameters.

Charmed meson rescattering in the reaction pd -> DDN

We examine possibility to extract information about the DN and DN interactious from the pd -> D(0)D(-)p reaction. We utilize the notion that the open-charm mesons are first produced hi the annihilation of the antiproton on one nucleon in the deuteron and subsequently rescatter oil the other (the spectator) nucleon. The latter process is then exploited for investigating the DN and DN interaction.,;. We study different methods for isolating the contributions from the D(0)p and D(-)p rescattering terms.

Silver nanoparticles synthesized by thermal reduction of a silver(I)-aspartame complex in inert atmosphere

Synthesis of silver nanoparticles by thermal treatment of a silver-aspartarne complex under inert atmosphere is described. Spherical metallic silver naroparticles with average diameter of 5 +/-2 nm were obtained by thermal treatment of the complex [Ag(C14H17N2O5)] 1/2H(2)O at 185 degrees C. Thermogravimetric and infrared analysis of the product show the occurrence of an ester bond cleavage of the aspartame ligand followed by rearrangement and release of a molecule of formaldehyde (H2CO), which is transformed in two strong reducing molecules, H-2 and CO. For silver reduction, the presence of the formaldehyde molecules seems to be the key process for the metallic nanoparticles fort-nation. The maintenance of the ligand crystalline structure, with the exception of the ester group loss, was noted as essential for nanoparticles formation and size control. The ligand crystalline structure was completely lost at 200 degrees C and particle growth and coalescence were observed above 250 degrees C. (C) 2005 Elsevier B.V. All rights reserved.

Influence of oxygen atmosphere on crystallization and properties of LiNbO3 thin films

Thin films of lithium niobate were deposited on the Pt/Ti/SiO2 (111) substrates by spin coating from the polymeric precursor method (Pechini process). Annealing in static air and oxygen atmosphere was performed at 500 degreesC for 3 h. The films obtained were characterized by X-ray diffraction, scanning electron microscopy and transmission electron microscopy. The dielectric constant and dissipation factor were measured in frequency region from 10 Hz to 10 MHz. Electrical characterization of the films pointed to ferroelectricity via hysteresis loop. The influence of oxygen atmosphere on crystallization, morphology and properties of LiNbO3 thin films is discussed. (C) 2003 Elsevier Ltd. All rights reserved.

Precipitation reaction in alpha-Cu-Al-Ag alloys

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

Iron Oxide Versus Fe55Pt45/Fe3O4: Improved Magnetic Properties of Core/Shell Nanoparticles for Biomedical Applications

In this paper, synthesis of the Fe55Pt45/Fe3O4 core/shell structured nanoparticles using the modified polyol process combined with the seed-mediated growth method is reported. Iron oxide shell thickness was tuned controlling the Fe(acac)(3)/FePt seeds in the reaction medium. Annealing of the core/shell structure leads to iron-rich layer formation around the hard FePt phase in the nanoparticle core. However, the 2 nm Fe3O4 shell thickness seems to be the limit to obtain the enhanced magnetization close to the alpha-Fe and preserving an iron oxide shell after annealing at 500 degrees C for 30 min in a reducing atmosphere. The presence of both the oxide layer on nanoparticle surface and an intermediate iron-rich FePt layer after annealing promote strong decreases in the coercive field of the 2-nm-oxide shell thickness. These annealed nanoparticles were functionalized with dextran, presenting the enhanced characteristics for biomedical applications such as higher magnetization, very low coercivity, and a slightly iron oxide passivated layer, which leads an easy functionalization and decreases the nanoparticle toxicity.

Reaction pathway to the synthesis of anatase via the chemical modification of titanium isopropoxide with acetic acid

Anatase nanoparticles were obtained through a modified sol-gel route from titanium isopropoxide modified with acetic acid in order to control hydrolysis and condensation reactions. The modification of Ti(O(i)Pr)(4) with acetic acid reduces the availability of groups that hydrolyze and condense easily through the formation of a stable complex whose structure was determined to be Ti(OCOCH(3))(O(i)Pr)(2) by means of FTIR and (13)C NMR. The presence of this complex was confirmed with FTIR in the early stages of the process. A doublet in 1542 and 1440 cm(-1) stands for the asymmetric and symmetric stretching vibrations of the carboxylic group coordinated to Ti as a bidentate ligand. The gap of 102 cm(-1) between these signals suggests that acetate acts preferentially as a bidentate rather than as a bridging ligand between two titanium atoms. The use of acetic acid as modifier allows the control of both the degree of condensation and oligomerization of the precursor and leads to the preferential crystallization of TiO(2) in the anatase phase. A possible reaction pathway toward the formation of anatase is proposed on the basis of the intermediate species present in a 1:1 Ti(O(i)Pr)(4):CH(3)COOH molar system in which esterification reactions that introduce H(2)O into the reaction mixture were seen to be negligible. The Rietveld refinement and TEM analysis revealed that the powder is composed of isotropic anatase nanocrystallites.

Activation energy for the reverse eutectoid reaction in hypo-eutectoid Cu-Al alloys

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

Surface structure and electronic properties of Pt-Fe/C nanocatalysts and their relation with catalytic activity for oxygen reduction

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

Influence of Ag additions on the activation energy for the reverse eutectoid reaction in Cu-Al alloys

The eutectoid transformation may be defined as a solid-state diffusion-controlled decomposition process of a high-temperature phase into a two-phase lamellar aggregate behind a migrating boundary on cooling below the eutectoid temperature. In substitutional solid solutions, the eutectoid reaction involves diffusion of the solute atoms either through the matrix or along the boundaries or ledges. The effect of Ag on the non-isothermal kinetics of the reverse eutectoid reaction in the Cu-9 mass%Al, Cu-10 mass%Al, and Cu-11 mass%Al alloys were studied using differential scanning calorimetry (DSC), X-ray diffraction (XRD), and scanning electron microscopy (SEM). The activation energy for this reaction was obtained using the Kissinger and Ozawa methods. The results indicated that Ag additions to Cu-Al alloys interfere on the reverse eutectoid reaction, increasing the activation energy values for the Cu-9 mass%Al and Cu-10 mass%Al alloys and decreasing these values for the Cu-11 mass%Al alloy for additions up to 6 mass%Ag. The changes in the activation energy were attributed to changes in the reaction solute and in Ag solubility due to the increase in Al content.

Evaluation of organic molecules originated during composting process

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Diesel Degradation in Soil by Fenton Process

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Synthesis, characterization and catalytic properties of nanocrystaline Y2O3-coated TiO2 in the ethanol dehydration reaction

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

Ferroelectric and microstructural characteristics of SrBi2Ta2O9 thin films crystallized by the rapid thermal annealing process

Ferroelectric SrBi2Ta2O9 thin films on Pt/Ti/SiO2/Si were successfully synthesized by the modified polymeric precursor method. The films were deposited by spin coating and crystallized by rapid thermal annealing in a halogen lamp furnace, followed by postannealing at temperatures ranging from 700 degreesC to 800 degreesC in an oxygen atmosphere. Microstructural and phase evaluations were followed by x-ray diffraction and atomic force microscopy. The films displayed spherical grain structures with a superficial roughness of approximately 3-6 nm. The dielectric constant values were 121 and 248 for films treated at 700 degreesC and 800 degreesC, respectively. The P-E curve showed a voltage shift toward the positive side, which was attributed to crystallization under the halogen illumination. The remanent polarization (2P(r)) and coercive field (E-c) were 7.1 muC/cm(2) and 113 kV/cm, and 18.8 muC/cm(2) and 93 kV/cm for the films treated at 700 degreesC and 800 degreesC, respectively. (C) 2001 American Institute of Physics.