Thickness and Annealing Temperature Effects on the Optical Properties and Surface Morphology of Layer-by-Layer Poly(p-phenyline vinylene) plus Dodecylbenzenesulfonate Films

The fabrication of controlled molecular architectures is essential for organic devices, as is the case of emission of polarized light for the information industry. In this study, we show that optimized conditions can be established to allow layer-by-layer (LbL) films of poly(p-phenylene vinylene) (PPV)+dodecylbenzenesulfonate (DBS) to be obtained with anisotropic properties. Films with five layers and converted at 110 degrees C had a dichroic ratio delta = 2.3 and order parameter r = 34%, as indicated in optical spectroscopy and emission ellipsometry data. This anisotropy was decreased with the number of layers deposited, with delta = 1.0 for a 75-layer LbL PPV + DBS film. The analysis with atomic force microscopy showed the formation of polymer clusters in a random growth process with the normalized height distribution being represented by a Gaussian function. In spite of this randomness in film growth, the self-covariance function pointed to a correlation between clusters, especially for thick films. In summary, the LbL method may be exploited to obtain both anisotropic films with polarized emission and regular, nanostructured surfaces. (c) 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 49: 206-213, 2011

Prigogine-Defay Ratio for an Ionic Glass-Former: Molecular Dynamics Simulations

The pressure dependence of the glass-transition temperature, T(g)(P), of the ionic glass-former 2Ca(NO(3))(2) center dot 3KNO(3), CKN, has been obtained by molecular dynamics (MD) simulations The liquid-glass difference of thermal expansivity, Delta alpha, heat capacity, Delta C(p), and isothermal compressibility, Delta kappa, have been calculated as a function of pressure. It has been found that the Ehrenfest relation dT(g)/dP = TV Delta alpha/Delta C(p) predicts the pressure dependence of T, but the other Ehrenfest relation, dT(g)/dP = Delta kappa/Delta alpha, does not. Consequently, the Prigogine-Defay ratio, Pi = Delta C(p)Delta kappa/TV Delta alpha(2), is Pi similar to 1.2 at low pressures, but increases 1 order of magnitude at high pressures. The pressure dependence of the Prigogine-Defay ratio is interpreted in light of recent explanations for the finding Pi > 1.

Distribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulations

In this work, we report a 20-ns constant pressure molecular dynamics simulation of prilocaine (PLC), in amine-amide local anesthetic, in a hydrated liquid crystal bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine. The partition of PLC induces the lateral expansion of the bilayer and a concomitant contraction in its thickness. PLC molecules are preferentially found in the hydrophobic acyl chains region, with a maximum probability at similar to 12 angstrom from the center of the bilayer (between the C(4) and C(5) methylene groups). A decrease in the acyl chain segmental order parameter, vertical bar S-CD vertical bar, compared to neat bilayers, is found, in good agreement with experimental H-2-NMR studies. The decrease in vertical bar S-CD vertical bar induced by PLC is attributed to a larger accessible volume per lipid in the acyl chain region. (C) 2008 Wiley Periodicals, Inc.

Preferential location of prilocaine and etidocaine in phospholipid bilayers: A molecular dynamics study

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

Estudo das propriedades críticas do processo de contato por par para diferentes atualizações

We study the critical behavior of the one-dimensional pair contact process (PCP), using the Monte Carlo method for several lattice sizes and three different updating: random, sequential and parallel. We also added a small modification to the model, called Monte Carlo com Ressucitamento" (MCR), which consists of resuscitating one particle when the order parameter goes to zero. This was done because it is difficult to accurately determine the critical point of the model, since the order parameter(particle pair density) rapidly goes to zero using the traditional approach. With the MCR, the order parameter becomes null in a softer way, allowing us to use finite-size scaling to determine the critical point and the critical exponents β, ν and z. Our results are consistent with the ones already found in literature for this model, showing that not only the process of resuscitating one particle does not change the critical behavior of the system, it also makes it easier to determine the critical point and critical exponents of the model. This extension to the Monte Carlo method has already been used in other contact process models, leading us to believe its usefulness to study several others non-equilibrium models

Análises estatísticas em redes complexas: propriedades topológicas, críticas e dinâmicas

In this thesis, we address two issues of broad conceptual and practical relevance in the study of complex networks. The first is associated with the topological characterization of networks while the second relates to dynamical processes that occur on top of them. Regarding the first line of study, we initially designed a model for networks growth where preferential attachment includes: (i) connectivity and (ii) homophily (links between sites with similar characteristics are more likely). From this, we observe that the competition between these two aspects leads to a heterogeneous pattern of connections with the topological properties of the network showing quite interesting results. In particular, we emphasize that there is a region where the characteristics of sites play an important role not only for the rate at which they get links, but also for the number of connections which occur between sites with similar and dissimilar characteristics. Finally, we investigate the spread of epidemics on the network topology developed, whereas its dissemination follows the rules of the contact process. Using Monte Carlo simulations, we show that the competition between states (infected/healthy) sites, induces a transition between an active phase (presence of sick) and an inactive (no sick). In this context, we estimate the critical point of the transition phase through the cumulant Binder and ratio between moments of the order parameter. Then, using finite size scaling analysis, we determine the critical exponents associated with this transition

Vortex-Antivortex Dynamics in a Mesoscopic Superconducting Prism with a Centered Antidot

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Minimum size for the occurrence of vortex matter in a square mesoscopic superconductor

The study of superconducting samples in mesoscopic scale presented a remarkable improvement during the last years. Certainly, such interest is based on the fact that when the size of the samples is close to the order of the temperature dependent coherence length xi(T), and/or the size of the penetration depth lambda(T), there are some significant modifications on the physical properties of the superconducting state. This contribution tests the square cross-section size limit for the occurrence (or not) of vortices in mesoscopic samples of area L-2, where L varies discretely from 1 xi(0) to 8 xi(0).The time dependent Ginzburg-Landau (TDGL) equations approach is used upon taking the order parameter and the local magnetic field invariant along the z-direction. The vortex configurations at the equilibrium can be obtained from the TDGL equations for superconductivity as the system relaxes to the stationary state.The obtained results show that the limit of vortex penetration is for the square sample of size 3 xi(0) x 3 xi(0) in which only a single vortex are allowed into the sample. For smaller specimens, no vortex can be formed and the field entrance into the sample is continuous and the total flux penetration occurs at higher values of H/H-c2(0), where H-c2(T) is the upper critical field. Otherwise, for larger samples different vortices patterns can be observed depending on the sample size. (c) 2007 Elsevier B.V. All rights reserved.

Vortex-antivortex annihilation dynamics in a square mesoscopic superconducting cylinder

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

Propriedades críticas do processo epidêmico difusivo com interação de Lévy

The diffusive epidemic process (PED) is a nonequilibrium stochastic model which, exhibits a phase trnasition to an absorbing state. In the model, healthy (A) and sick (B) individuals diffuse on a lattice with diffusion constants DA and DB, respectively. According to a Wilson renormalization calculation, the system presents a first-order phase transition, for the case DA > DB. Several researches performed simulation works for test this is conjecture, but it was not possible to observe this first-order phase transition. The explanation given was that we needed to perform simulation to higher dimensions. In this work had the motivation to investigate the critical behavior of a diffusive epidemic propagation with Lévy interaction(PEDL), in one-dimension. The Lévy distribution has the interaction of diffusion of all sizes taking the one-dimensional system for a higher-dimensional. We try to explain this is controversy that remains unresolved, for the case DA > DB. For this work, we use the Monte Carlo Method with resuscitation. This is method is to add a sick individual in the system when the order parameter (sick density) go to zero. We apply a finite size scalling for estimates the critical point and the exponent critical =, e z, for the case DA > DB

Mixing of superconducting d(x2-y2) state with s-wave states for different filling and temperature

We study the order parameter for mixed-symmetry states involving a major d(x2-y2) state and various minor s-wave states (s, s(xy), and Sx2+y2) for different filling and temperature for mixing angles 0 and pi /2. We employ a two-dimensional tight-binding model incorporating second-neighbor hopping for tetragonal and orthorhombic lattice. There is mixing for the symmetric s state both on tetragonal and orthorhombic lattice. The s(xy) state mixes with the d(x2-y2) state only on orthorhombic lattice. The s(x2+y2) state never mixes with the d(x2-y2) state. The temperature dependence of the order parameters is also studied. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Mixing of d(x)(-y)(2)(2) and d(xy) superconducting states for different filling and temperature

We investigate the solution of the gap equation for mixed order parameter symmetry states as a function of filling using a two-dimensional tight-binding model incorporating second-neighbor hopping for tetragonal and orthorhombic lattice, the principal (major) component of the order parameter is taken to be of the d(x2-y2) type, As suggested in several investigations the minor component of the order parameter is taken to be of the d(xy) type. Both the permissible mixing angles 0 and pi/2 between the two components are considered. As a function of filling pronounced maxima of d(x2-y2) order parameter is accompanied by minima of the d(xy) order parameter. At fixed filling. The temperature dependence of the two components of the order parameter is also studied in all cases. The variation of critical temperature T, with filling is also studied and T-c is found to increase with second-neighbor hopping. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Incorporating memory effects in phase separation processes

We consider the modification of the Cahn-Hilliard equation when a time delay process through a memory function is taken into account. We then study the process of spinodal decomposition in fast phase transitions associated with a conserved order parameter. Finite-time memory effects are seen to affect the dynamics of phase transition at short times and have the effect of delaying, in a significant way, the process of rapid growth of the order parameter that follows a quench into the spinodal region. These effects are important in several systems characterized by fast processes, like non-equilibrium dynamics in the early universe and in relativistic heavy-ion collisions. (C) 2006 Elsevier B.V. All rights reserved.

Short-time dynamics of percolation observables

We consider the critical short-time evolution of magnetic and droplet-percolation order parameters for the Ising model in two and three dimensions, through Monte Carlo simulations with the (local) heat-bath method. We find qualitatively different dynamic behaviors for the two types of order parameters. More precisely, we find that the percolation order parameter does not have a power-law behavior as encountered for the magnetization, but develops a scale (related to the relaxation time to equilibrium) in the Monte Carlo time. We argue that this difference is due to the difficulty in forming large clusters at the early stages of the evolution. Our results show that, although the descriptions in terms of magnetic and percolation order parameters may be equivalent in the equilibrium regime, greater care must be taken to interpret percolation observables at short times. In particular, this concerns the attempts to describe the dynamics of the deconfinement phase transition in QCD using cluster observables.

Dynamic critical behavior of percolation observables in the 2d Ising model

We present preliminary results of our numerical study of the critical dynamics of percolation observables for the two-dimensional Ising model. We consider the (Monte-Carlo) short-time evolution of the system obtained with a local heat-bath method and with the global Swendsen-Wang algorithm. In both cases, we find qualitatively different dynamic behaviors for the magnetization and Omega, the order parameter of the percolation transition. This may have implications for the recent attempts to describe the dynamics of the QCD phase transition using cluster observables.