Dynamics of biofilm formation and the interaction between candida albicans and methicillin-susceptible (MSSA) and -resistant staphylococcus aureus (MRSA)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Effect of ion irradiation on the structural properties and hardness of a-C:H:Si:O:F films

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

Elucidating the real-time Ag nanoparticle growth on alpha-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights

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

Anelastic behavior due to interstitial oxygen in SmBa(2)Cu(3)O7-delta

The composite SmBa2Cu3O7-delta (Sm-123), obtained by the substitution of the ion Y for Sm in the very well known and studied YBa2Cu3O7-delta (Y-123), is potentially attractive for better understanding superconductivity mechanisms and for its applications as electronic devices. Sm-123 samples show higher critical temperatures than Y-123 ones do and a larger solubility of Sm in Ba-Cu-O solvent, which makes their growth process faster. When oxygen is present interstitially, it strongly affects the physical properties of the material. The dynamics of oxygen can be investigated by anelastic spectroscopy measurements, a powerful technique for the precise determination of the oscillation frequency and the internal friction when atomic jumps are possible. Anelastic spectroscopy allows determining the elasticity modulus (related to the oscillation frequency) and the elastic energy loss (related to the internal friction) as a function of the temperature. The sample was also investigated by X-ray diffraction (XRD), scanning electronic microscopy (SEM), and electric resistivity. The results obtained show a thermally activated relaxation structure composed by at least 3 relaxation processes. These processes may be attributed to the jumps of oxygen atoms present of the Cu-O plane in the orthorhombic phase.

Structural and functional insights into the conductive pili of Geobacter sulfurreducens revealed in molecular dynamics simulations

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

Oxygen Interstitial Dynamics in Bi(2)Sr(2)CaCu(2)O(8+delta) Oxides Measured by Mechanical Spectroscopy

Many researchers became interested in the discovery of Bi(2)Sr(2)CaCu(2)O(8+delta) oxides with critical temperature of around 80 K. It is known that the critical temperature is related to the CuO2 planes of the material. For this reason, the study of the interstitial oxygen in these oxides is of great relevance. The samples were prepared by means of conventional solid state reactions, through the stoichiometric mixture of precursory powders. After the sinterization, the samples were submitted to measurements of density, electrical resistivity, x-ray diffraction, scanning electron microscopy and energy dispersion spectroscopy, with the objective of performing their characterization. The measurements of mechanical spectroscopy were performed by a torsion pendulum. The results show three relaxation processes in the temperature range of 200 and 700 K, with activation energy of approximately 0.9 eV, which has been attributed to the dynamics of the interstitial oxygen present in the material.

MOLECULAR DYNAMICS STUDIES OF SIMPLE MODEL FLUIDS AND WATER CONFINED IN CARBON NANOTUBE

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential functions and the system size to be investigated can be extended to ~106 atoms. The thermodynamic properties of model fluids are mainly determined by macroscopic quantities, like temperature, pressure, density. The quantum effects on thermodynamic properties like melting point, surface tension are not dominant. In this work, we mainly investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.

Alfven eigenmode properties and dynamics in the TJ-II stellarator

Alfven eigenmodes (AEs) were studied in neutral beam injection (NBI) heated plasmas in the TJ-II stellarator using a heavy ion beam probe (HIBP) in the core, and by Langmuir (LP) and Mirnov probes (MP) at the edge. AEs were detected over the whole plasma radius by the HIBP with a spatial resolution of about 1 cm. AE-induced oscillations were detected in the plasma density n(e), electric potential phi and poloidal magnetic field B-pol with frequencies 50 kHz < f(AE) < 300 kHz. The LP, MP and HIBP data showed a high level of coherency for specific branches of AEs. Poloidal mode wave-vectors k(theta), mode numbers m (m < 8) and propagation velocities V-theta similar to 30 km s(-1) were detected for various branches of AEs, having different radial locations. When the density rose due to NBI fuelling, the AE frequency decreased as predicted by the Alfven law f(AE) similar to n(e)(-1/2). During the AE frequency decay the following new AE features were observed: (i) the poloidal wave-vector k(theta) and mode number m remained constant, (ii) the cross-phases between the oscillations in B-pol, n(e) and electric potential remained constant, having an individual value for each AE branch, (iii) V-theta decreased proportional to the AE frequency. The interaction of the AEs with the bulk (thermal) plasma resulted in clearly pronounced quasi-coherent peaks in the electrostatic turbulent particle flux spectra. Various AE branches exhibited different contributions to the particle flux: outward, inward and also zero, depending on the phase relations between the oscillations in E-pol and n(e), which are specific for each branch. A comparison with MHD mode modelling indicated that some of the more prominent frequency branches can be identified as radially extended helical AEs.

Charge dynamics in half-filled Hubbard chains with finite on-site interaction

We study the charge dynamic structure factor of the one-dimensional Hubbard model with finite on-site repulsion U at half-filling. Numerical results from the time-dependent density matrix renormalization group are analyzed by comparison with the exact spectrum of the model. The evolution of the line shape as a function of U is explained in terms of a relative transfer of spectral weight between the two-holon continuum that dominates in the limit U -> infinity and a subset of the two-holon-two-spinon continuum that reconstructs the electron-hole continuum in the limit U -> 0. Power-law singularities along boundary lines of the spectrum are described by effective impurity models that are explicitly invariant under spin and eta-spin SU(2) rotations. The Mott-Hubbard metal-insulator transition is reflected in a discontinuous change of the exponents of edge singularities at U = 0. The sharp feature observed in the spectrum for momenta near the zone boundary is attributed to a van Hove singularity that persists as a consequence of integrability.

Gold nanoparticle formation in diamond-like carbon using two different methods: Gold ion implantation and co-deposition of gold and carbon

We describe work in which gold nanoparticles were formed in diamond-like carbon (DLC), thereby generating a Au-DLC nanocomposite. A high-quality, hydrogen-free DLC thin film was formed by filtered vacuum arc plasma deposition, into which gold nanoparticles were introduced using two different methods. The first method was gold ion implantation into the DLC film at a number of decreasing ion energies, distributing the gold over a controllable depth range within the DLC. The second method was co-deposition of gold and carbon, using two separate vacuum arc plasma guns with suitably interleaved repetitive pulsing. Transmission electron microscope images show that the size of the gold nanoparticles obtained by ion implantation is 3-5 nm. For the Au-DLC composite obtained by co-deposition, there were two different nanoparticle sizes, most about 2 nm with some 6-7 nm. Raman spectroscopy indicates that the implanted sample contains a smaller fraction of sp(3) bonding for the DLC, demonstrating that some sp(3) bonds are destroyed by the gold implantation. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4757029]

Di-electron spectrum at mid-rapidity in p+p collisions at root s=200 GeV

We report on the mid-rapidity mass spectrum of di-electrons and cross sections of pseudoscalar and vector mesons via e(+) e(-) decays, from root s = 200 GeV p + p collisions, measured by the large-acceptance experiment STAR at the Relativistic Heavy Ion Collider. The ratio of the di-electron continuum to the combinatorial background is larger than 10% over the entire mass range. Simulations of di-electrons from light-meson decays and heavy-flavor decays (charmonium and open charm correlation) are found to describe the data. The extracted omega -> e(+) e(-) invariant yields are consistent with previous measurements. The mid-rapidity yields (dN/dy) of phi and J/psi are extracted through their di-electron decay channels and are consistent with the previous measurements of phi -> K+ K- and J/psi -> e(+) e(-). Our results suggest a new upper limit of the branching ratio of the eta -> e(+) e(-) of 1.7 x 10(-5) at the 90% confidence level.

Effect of Nitrogen Ion Implantation on the Flexibility of Rotary Nickel-Titanium Instruments

Introduction: The aim of this study was to assess the effect of nitrogen ion implantation on the flexibility of rotary nickel-titanium (NiTi) instruments as measured by the load required to bend implanted and nonimplanted instruments at a 30 degrees angle. Methods: Thirty K3 files, size #40, 0.02 taper and 25-mm length, were allocated into 2 groups as follows: group A, 15 files exposed to nitrogen ion implantation at a dose of 2.5 x 10(17) ions/cm(2), voltage 200 KeV, current density 1 mu A/cm(2), temperature 130 degrees C, and vacuum conditions of 10 x 10(-6) mm Hg for 6 hours; and group B, 15 nonimplanted files. One extra file was used for process control. All instruments were subjected to bend testing on a modified troptometer, with measurement of the load required for flexure to an angle of 30 degrees. The Mann-Whitney U test was used for statistical analysis. Findings with P <.05 were considered significant. Results: The mean load required to bend instruments at a 30 degrees angle was 376.26 g for implanted instruments and 383.78 g for nonimplanted instruments. The difference was not statistically significant. Conclusions: Our findings show that nitrogen ion implantation has no appreciable effect on the flexibility of NiTi instruments. (J Endod 2012;38:673-675)

Selectivity and Mechanisms Driven by Reaction Dynamics: The Case of the Gas-Phase OH-+CH3ONO2 Reaction

Well-established statistical approaches such as transition-state theory based on high-level calculated potential energy profiles are unable to account for the selectivity observed in the gas-phase OH- + CH3ONO2 reaction. This reaction can undergo bimolecular nucleophilic displacement at either the carbon center (S(N)2@C) or the nitrogen center (S(N)2@N) as well as a proton abstraction followed by dissociation (E(CO)2) pathway. Direct dynamics simulations yield an S(N)2:E(CO)2 product ratio in close agreement with experiment and show that the lack of reactivity at the nitrogen atom is due to the highly negative electrostatic potential generated by the oxygen atoms in the ONO2 group that scatters the incoming OH-. In addition to these dynamical effects, the nonstatistical behavior of these reactions is attributed to the absence of equilibrated reactant complexes and to the large number of recrossings, which might be present in several ion-molecule gas-phase reactions.

Exploring the coordination chemistry of isomerizable terpyridine derivatives for successful analyses of cis and trans isomers by travelling wave ion mobility mass spectrometry

The photochemical cis-trans isomerization of the 4-{4-[2-(pyridin-4-yl)ethenyl]phenyl}-2,2': 6',2''-terpyridine ligand (vpytpy) was investigated by UV-vis, NMR and TWIM-MS. Ion mobility mass spectrometry was performed pursuing the quantification of the isomeric composition during photolysis, however an in-source trans-to-cis isomerization process was observed. In order to overcome this inherent phenomenon, the isomerization of the vpytpy species was suppressed by complexation, reacting with iron(II) ions, and forming the [Fe(vpytpy)(2)](2+) complex. The strategy of "freezing" the cis-trans isomerizable ligand at a given geometric conformation was effective, preventing further isomerization, thus allowing the distinction of each one of the isomers in the photolysed mixture. In addition, the experimental drift times were related to the calculated surface areas of the three possible cis-cis, cis-trans and trans-trans iron(II) complex isomers. The stabilization of the ligand in a given conformation also allows us to obtain the cis-cis and cis-trans complexes exhibiting the ligand in the metastable cis-conformation, as well as in the thermodynamically stable trans-conformation.

Mixed-valence state of symmetric diruthenium complexes: synthesis, characterization, and electron transfer investigation

Complexes of the type {[(pyS)Ru(NH3)(4)](2)-mu-L}(n), where pyS = 4-mercaptopyridine, L = 4,4'-dithiodipyridine (pySSpy), pyrazine (pz) and 1,4-dicyanobenzene (DCB), and n = +4 and +5 for fully reduced and mixed-valence complexes, respectively, were synthesized and characterized. Electrochemical data showed that there is electron communication between the metal centers with comproportionation constants of 33.2, 1.30 x 10(8) and 5.56 x 10(5) for L = pySSpy, pz and DCB, respectively. It was also observed that the electronic coupling between the metal centers is affected by the p-back-bonding interaction toward the pyS ligand. Raman spectroscopy showed a dependence of the intensity of the vibrational modes on the exciting radiations giving support to the assignments of the electronic transitions. The degree of electron communication between the metal centers through the bridging ligands suggests that these systems can be molecular wire materials.