A Monte Carlo study of the anisotropic N=3 Ashkin-Teller model

The phase diagram of an asymmetric N = 3 Ashkin-Teller model is obtained by a numerical analysis which combines Monte Carlo renormalization group and reweighting techniques. Present results reveal several differences with those obtained by mean-field calculations and a Hamiltonian approach. In particular, we found Ising critical exponents along a line where Goldschmidt has located the Kosterlitz-Thouless multicritical point. On the other hand, we did find nonuniversal exponents along another transition line. Symmetry breaking in this case is very similar to the N = 2 case, since the symmetries associated to only two of the Ising variables are broken. However, for large values of the coupling constant ratio XW = W/K, when the only broken symmetry is of a hidden variable, we detected first-order phase transitions giving evidence supporting the existence of a multicritical point, as suggested by Goldschmidt, but in a different region of the phase diagram. © 2002 Elsevier Science B.V. All rights reserved.

General method for reducing the two-body Dirac equation

A semirelativistic two-body Dirac equation with an enlarged set of phenomenological potentials, including Breit-type terms, is investigated for the general case of unequal masses. Solutions corresponding to definite total angular momentum and parity are shown to fall into two classes, each one being obtained by solving a system of four coupled first-order radial differential equations. The reduction of each of these systems to a pair of coupled Schrödinger-type equations is also discussed. © 1992 American Institute of Physics.

Dinâmica secular rotacional de corpos tri-axiais: expansão de V em ressonâncias de primeira ordem

Consider a finite body of mass m (C1) with moments of inertia A, B and C. This body orbits another one of mass much larger M (C2), which at first will be taken as a point, even if it is not completely spherical. The body C1, when orbit C2, performs a translational motion near a Keplerian. It will not be a Keplerian due to external disturbances. We will use two axes systems: fixed in the center of mass of C1 and other inertial. The C1 attitude, that is, the dynamic rotation of this body is know if we know how to situate mobile system according to inertial axes system. The strong influence exerted by C2 on C1, which is a flattened body, generates torques on C1, what affects its dynamics of rotation. We will obtain the mathematical formulation of this problem assuming C1 as a planet and C2 as the sun. Also applies to case of satellite and planet. In the case of Mercury-Sun system, the disturbing potential that governs rotation dynamics, for theoretical studies, necessarily have to be developed by powers of the eccentricity. As is known, such expansions are delicate because of the convergence issue. Thus, we intend to make a development until the third order (superior orders are not always achievable because of the volume of terms generated in cases of first-order resonances). By defining a modern set of canonical variables (Andoyer), we will assemble a disturbed Hamiltonian problem. The Andoyer's Variables allow to define averages, which enable us to discard short-term effects. Our results for the resonant angle variation of Mercury are in full agreement with those obtained by D'Hoedt & Lemaître (2004) and Rambaux & Bois (2004)

Development and validation of first derivative spectrophotometric method for quantification of darunavir in tablets

Aims: Darunavir is widely used in HIV/AIDS therapy. It is a HIV protease inhibitor that has excellent efficacy against the virus. The aim of this study is to develop and validate an analytical method fast and free of interferences for determination of darunavir ethanolate as raw material and tablet dosage form. Methodology: As the formulation excipients show high interference in darunavir determination by a direct UV absorption measurement a derivative spectrophotometry was applied. A selective, easy and fast method was achieved employing simple and cheap instrumentation by using first-order derivative spectrophotometry. Results: The first-derivation of spectrum of the drug measured between 200 and 400 nm allowed identification of the analyte and showed absence of placebo interference. The assay was based on the absorbance at 276nm. The linear concentration range was established from 11 to 21 μg/mL. The intra-day and inter-day precision expressed as RSD was 0.06% and 3.75% respectively with mean recovery of 99.84%. Conclusion: The proposed analytical method is able to quantify darunavir as raw material and tablets and can be used routinely by any laboratory applying a spectrophotometer with a derivative accessory. The great difference of the method proposed here is that it proves to be free of placebo interferences as well as simple, fast and low cost.

Estudo de ciclos limites em uma classe de equações diferenciais descontínuas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudos da interação de peptídeos antimicrobianos com modelo de membrana por simulações de dinâmica molecular

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Novos materiais multifuncionais para aplicação em fotocatálise

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Two versions of the threshold contact model in two dimensions

Two versions of the threshold contact process ordinary and conservative - are studied on a square lattice. In the first, particles are created on active sites, those having at least two nearest neighbor sites occupied, and are annihilated spontaneously. In the conservative version, a particle jumps from its site to an active site. Mean-field analysis suggests the existence of a first-order phase transition, which is confirmed by Monte Carlo simulations. In the thermodynamic limit, the two versions are found to give the same results. (C) 2012 Elsevier B.V. All rights reserved.

Signatures of quantum phase transitions in parallel quantum dots: Crossover from local moment to underscreened spin-1 Kondo physics

We study a strongly interacting "quantum dot 1" and a weakly interacting "dot 2" connected in parallel to metallic leads. Gate voltages can drive the system between Kondo-quenched and non-Kondo free-moment phases separated by Kosterlitz-Thouless quantum phase transitions. Away from the immediate vicinity of the quantum phase transitions, the physical properties retain signatures of first-order transitions found previously to arise when dot 2 is strictly noninteracting. As interactions in dot 2 become stronger relative to the dot-lead coupling, the free moment in the non-Kondo phase evolves smoothly from an isolated spin-one-half in dot 1 to a many-body doublet arising from the incomplete Kondo compensation by the leads of a combined dot spin-one. These limits, which feature very different spin correlations between dot and lead electrons, can be distinguished by weak-bias conductance measurements performed at finite temperatures.

Synthesis of a functionalized europium complex and deposition of luminescent Langmuir-Blodgett (LB) films

The synthesis, characterization and formation of Langmuir-Blodgett (LB)films for the luminescent [(C12H25)(2)(CH3)(2)N][Eu(tta)(4)] complex, where [(C12H25)(2)(CH3)(2)](N+) is didodecyldimethylammonium and the tta ligand is thenoyltrifluoroacetone, are reported. The coordination of tta ligands to the Eu3+ ion was confirmed by FTIR spectroscopy and the emission spectrum comprised bands corresponding to D-5(0) -> F-7(0-4) transitions. The lifetime (tau) from the emission state (D-5(0))was 0.41 ms, measured by monitoring the hypersensitive D-5(0) -> F-7(2) transition, with the curve being fitted with a first-order exponential function. The surface pressure-area isotherm indicated that the anionic complex may form condensed structures at the air-water interface due to the amphiphilic properties of the counter ion and the beta-diketone ligand. Y-type LB films of [(C12H25)(2)(CH3)(2)N][Eu(tta)(4)] were deposited on quartz substrates, with preserved luminescence and a band assigned to the D-5(0) -> F-7(2) transition. The molecular arrangement at the air/water interface and the preserved luminescence in LB films are consistent with theoretical predictions using a semi-empirical Sparkle/AM1 calculation method for the molecule in vacuum. These tools were used for the first time to predict the behavior of organized films.

Benefits of Combinations of Vitamin A, C and E Derivatives in the Stability of Cosmetic Formulations

Chemically stable ester derivatives of vitamins A, C and E have become a focus of interest for their role in the satisfactory results in skin aging treatments. Accordingly, the aim of this study was to evaluate the physical and chemical stability of a cosmetic formulation containing 1% retinyl palmitate, ascorbyl tetraisopalmitate and tocopheryl acetate, alone or in combination. In the studies of physical stability, a Brookfield rheometer was used to determine rheological behavior of formulations containing the vitamins. Chemical stability was determined by HPLC on a Shimadzu system with UV detection. Results showed that formulations had pseudoplastic behavior and that vitamins did not alter their apparent viscosity and thixotropy. In the chemical stability studies, first-order reaction equations were used for determinations of the shelf-life of vitamins derivatives considering a remaining concentration of 85%. Combined vitamins in a single formulation had a slightly lower degradation rate as compared to different preparations containing only one of the vitamins. Considering that many cosmetic formulations contain vitamin combinations it is suggested that the present study may contribute to the development of more stable formulations containing liposoluble vitamins.

Development of enzymic time-temperature integrators with rapid detection for evaluation of continuous HTST pasteurization processes

The assessment of the thermal process impact in terms of food safety and quality is of great importance for process evaluation and design. This can be accomplished from the analysis of the residence time and temperature distributions coupled with the kinetics of thermal change, or from the use of a proper time-temperature integrator (TTI) as indicator of safety and quality. The objective of this work was to develop and test enzymic TTIs with rapid detection for the evaluation of continuous HTST pasteurization processes (70-85 degrees C, 10-60 s) of low-viscosity liquid foods, such as milk and juices. Enzymes peroxidase, lactoperoxidase and alkaline phosphatase in phosphate buffer were tested and activity was determined with commercial reflectometric strips. Discontinuous thermal treatments at various time-temperature combinations were performed in order to adjust a first order kinetic model of a two-component system. The measured time-temperature history was considered instead of assuming isothermal conditions. Experiments with slow heating and cooling were used to validate the adjusted model. Only the alkaline phosphatase TTI showed potential to be used for the evaluation of pasteurization processes. The choice was based on the obtained z-values of the thermostable and thermolabile fractions, on the cost and on the validation tests. (C) 2012 Elsevier Ltd. All rights reserved.

Reliability-based design optimization strategies based on FORM: a review

In deterministic optimization, the uncertainties of the structural system (i.e. dimension, model, material, loads, etc) are not explicitly taken into account. Hence, resulting optimal solutions may lead to reduced reliability levels. The objective of reliability based design optimization (RBDO) is to optimize structures guaranteeing that a minimum level of reliability, chosen a priori by the designer, is maintained. Since reliability analysis using the First Order Reliability Method (FORM) is an optimization procedure itself, RBDO (in its classical version) is a double-loop strategy: the reliability analysis (inner loop) and the structural optimization (outer loop). The coupling of these two loops leads to very high computational costs. To reduce the computational burden of RBDO based on FORM, several authors propose decoupling the structural optimization and the reliability analysis. These procedures may be divided in two groups: (i) serial single loop methods and (ii) unilevel methods. The basic idea of serial single loop methods is to decouple the two loops and solve them sequentially, until some convergence criterion is achieved. On the other hand, uni-level methods employ different strategies to obtain a single loop of optimization to solve the RBDO problem. This paper presents a review of such RBDO strategies. A comparison of the performance (computational cost) of the main strategies is presented for several variants of two benchmark problems from the literature and for a structure modeled using the finite element method.

Study of the Influence of Localized Vibrational Modes in Charge Transport Properties at Nanoscale Systems.

In molecular and atomic devices the interaction between electrons and ionic vibrations has an important role in electronic transport. The electron-phonon coupling can cause the loss of the electron's phase coherence, the opening of new conductance channels and the suppression of purely elastic ones. From the technological viewpoint phonons might restrict the efficiency of electronic devices by energy dissipation, causing heating, power loss and instability. The state of the art in electron transport calculations consists in combining ab initio calculations via Density Functional Theory (DFT) with Non-Equilibrium Green's Function formalism (NEGF). In order to include electron-phonon interactions, one needs in principle to include a self-energy scattering term in the open system Hamiltonian which takes into account the effect of the phonons over the electrons and vice versa. Nevertheless this term could be obtained approximately by perturbative methods. In the First Born Approximation one considers only the first order terms of the electronic Green's function expansion. In the Self-Consistent Born Approximation, the interaction self-energy is calculated with the perturbed electronic Green's function in a self-consistent way. In this work we describe how to incorporate the electron-phonon interaction to the SMEAGOL program (Spin and Molecular Electronics in Atomically Generated Orbital Landscapes), an ab initio code for electronic transport based on the combination of DFT + NEGF. This provides a tool for calculating the transport properties of materials' specific system, particularly in molecular electronics. Preliminary results will be presented, showing the effects produced by considering the electron-phonon interaction in nanoscale devices.

Estimating crustal deformation from geodetic data

By the end of the 19th century, geodesy has contributed greatly to the knowledge of regional tectonics and fault movement through its ability to measure, at sub-centimetre precision, the relative positions of points on the Earth’s surface. Nowadays the systematic analysis of geodetic measurements in active deformation regions represents therefore one of the most important tool in the study of crustal deformation over different temporal scales [e.g., Dixon, 1991]. This dissertation focuses on motion that can be observed geodetically with classical terrestrial position measurements, particularly triangulation and leveling observations. The work is divided into two sections: an overview of the principal methods for estimating longterm accumulation of elastic strain from terrestrial observations, and an overview of the principal methods for rigorously inverting surface coseismic deformation fields for source geometry with tests on synthetic deformation data sets and applications in two different tectonically active regions of the Italian peninsula. For the long-term accumulation of elastic strain analysis, triangulation data were available from a geodetic network across the Messina Straits area (southern Italy) for the period 1971 – 2004. From resulting angle changes, the shear strain rates as well as the orientation of the principal axes of the strain rate tensor were estimated. The computed average annual shear strain rates for the time period between 1971 and 2004 are γ˙1 = 113.89 ± 54.96 nanostrain/yr and γ˙2 = -23.38 ± 48.71 nanostrain/yr, with the orientation of the most extensional strain (θ) at N140.80° ± 19.55°E. These results suggests that the first-order strain field of the area is dominated by extension in the direction perpendicular to the trend of the Straits, sustaining the hypothesis that the Messina Straits could represents an area of active concentrated deformation. The orientation of θ agree well with GPS deformation estimates, calculated over shorter time interval, and is consistent with previous preliminary GPS estimates [D’Agostino and Selvaggi, 2004; Serpelloni et al., 2005] and is also similar to the direction of the 1908 (MW 7.1) earthquake slip vector [e.g., Boschi et al., 1989; Valensise and Pantosti, 1992; Pino et al., 2000; Amoruso et al., 2002]. Thus, the measured strain rate can be attributed to an active extension across the Messina Straits, corresponding to a relative extension rate ranges between < 1mm/yr and up to ~ 2 mm/yr, within the portion of the Straits covered by the triangulation network. These results are consistent with the hypothesis that the Messina Straits is an important active geological boundary between the Sicilian and the Calabrian domains and support previous preliminary GPS-based estimates of strain rates across the Straits, which show that the active deformation is distributed along a greater area. Finally, the preliminary dislocation modelling has shown that, although the current geodetic measurements do not resolve the geometry of the dislocation models, they solve well the rate of interseismic strain accumulation across the Messina Straits and give useful information about the locking the depth of the shear zone. Geodetic data, triangulation and leveling measurements of the 1976 Friuli (NE Italy) earthquake, were available for the inversion of coseismic source parameters. From observed angle and elevation changes, the source parameters of the seismic sequence were estimated in a join inversion using an algorithm called “simulated annealing”. The computed optimal uniform–slip elastic dislocation model consists of a 30° north-dipping shallow (depth 1.30 ± 0.75 km) fault plane with azimuth of 273° and accommodating reverse dextral slip of about 1.8 m. The hypocentral location and inferred fault plane of the main event are then consistent with the activation of Periadriatic overthrusts or other related thrust faults as the Gemona- Kobarid thrust. Then, the geodetic data set exclude the source solution of Aoudia et al. [2000], Peruzza et al. [2002] and Poli et al. [2002] that considers the Susans-Tricesimo thrust as the May 6 event. The best-fit source model is then more consistent with the solution of Pondrelli et al. [2001], which proposed the activation of other thrusts located more to the North of the Susans-Tricesimo thrust, probably on Periadriatic related thrust faults. The main characteristics of the leveling and triangulation data are then fit by the optimal single fault model, that is, these results are consistent with a first-order rupture process characterized by a progressive rupture of a single fault system. A single uniform-slip fault model seems to not reproduce some minor complexities of the observations, and some residual signals that are not modelled by the optimal single-fault plane solution, were observed. In fact, the single fault plane model does not reproduce some minor features of the leveling deformation field along the route 36 south of the main uplift peak, that is, a second fault seems to be necessary to reproduce these residual signals. By assuming movements along some mapped thrust located southward of the inferred optimal single-plane solution, the residual signal has been successfully modelled. In summary, the inversion results presented in this Thesis, are consistent with the activation of some Periadriatic related thrust for the main events of the sequence, and with a minor importance of the southward thrust systems of the middle Tagliamento plain.