Release of Cyanopyridine from a Ruthenium Complex Adsorbed on Gold: Surface-Enhanced Raman Scattering, Electrochemistry, and Density Functional Theory Analyses

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

On some extension of optimal control theory

Some problems of Calculus of Variations do not have solutions in the class of classic continuous and smooth arcs. This suggests the need of a relaxation or extension of the problem ensuring the existence of a solution in some enlarged class of arcs. This work aims at the development of an extension for a more general optimal control problem with nonlinear control dynamics in which the control function takes values in some closed, but not necessarily bounded, set. To achieve this goal, we exploit the approach of R.V. Gamkrelidze based on the generalized controls, but related to discontinuous arcs. This leads to the notion of generalized impulsive control. The proposed extension links various approaches on the issue of extension found in the literature.

Investment theory and empirical approach: a discussion on dificulties

In this paper, we analyse several contributions made concerning investment theory in the last decades. The objective of the paper is to discuss the difficulties of the testable theory identified by Chirinko (1983), Fazzari et al. (1988, 2000), Kaplan and Zingales (1997) and Hubbard (1998) to better understand the results of empirical approach. These few authors we worked with provided theoretical arguments and empirical evidences that internal finance variable of the firms may work as an indicator of financial constraint. In several developed countries, financing constraints has been identified as important to understand the investment spending. The principal indicator of financing constraints, that is, cash-flow has been questioned. However, the evidences offer a support to its relevance. We try to justify such evidence based on the few authors listed above, which have been quoted by empirical works. We try to contribute to debate adding aspect of the corporate finance to offer a logical explanation to econometric difficulties.

Multi-task control strategy for grid-tied inverters based on conservative power theory

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

Galilean DKP theory and Bose-Einstein condensation

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Narradores e clandestinidade em contos de Os Cavalinhos de Platiplanto, de José J. Veiga: uma possibilidade de discussão sobre o espaço ficcional

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Applications of Linear Programming to Coding Theory

Maximum-likelihood decoding is often the optimal decoding rule one can use, but it is very costly to implement in a general setting. Much effort has therefore been dedicated to find efficient decoding algorithms that either achieve or approximate the error-correcting performance of the maximum-likelihood decoder. This dissertation examines two approaches to this problem. In 2003 Feldman and his collaborators defined the linear programming decoder, which operates by solving a linear programming relaxation of the maximum-likelihood decoding problem. As with many modern decoding algorithms, is possible for the linear programming decoder to output vectors that do not correspond to codewords; such vectors are known as pseudocodewords. In this work, we completely classify the set of linear programming pseudocodewords for the family of cycle codes. For the case of the binary symmetric channel, another approximation of maximum-likelihood decoding was introduced by Omura in 1972. This decoder employs an iterative algorithm whose behavior closely mimics that of the simplex algorithm. We generalize Omura's decoder to operate on any binary-input memoryless channel, thus obtaining a soft-decision decoding algorithm. Further, we prove that the probability of the generalized algorithm returning the maximum-likelihood codeword approaches 1 as the number of iterations goes to infinity.

A new aspect of sign and its implications for the Theory of Communication

Este artigo propõe que a semiótica peirceana pode oferecer bases tanto lógicas quanto epistemológicas para a busca de uma teoria geral da comunicação. No entanto, o desenvolvimento de uma teoria semiótica da comunicação depende, em primeiro lugar, de uma melhor compreensão dos aspectos formais do signo, tarefa atribuída por Peirce à gramática, o primeiro ramo de sua semiótica. Nós apresentamos uma análise das relações do signo, revelando um aspecto não trabalhado por Peirce, ampliando seu número para onze. Este novo aspecto é a relação triádica entre signo, objeto dinâmico e interpretante dinâmico (S-OD-ID). Nós defendemos que esta relação é essencial para a compreensão da comunicação como semiose, por dar conta da repetição ou redundância do signo comunicativo, quando se cria ou transmite informação. O artigo pretende dar um passo a mais na direção de uma teoria da comunicação verdadeiramente universal, através do vínculo entre a semiótica peirceana e a moderna filosofia da linguagem.

Connections between the Sznajd model with general confidence rules and graph theory

The Sznajd model is a sociophysics model that is used to model opinion propagation and consensus formation in societies. Its main feature is that its rules favor bigger groups of agreeing people. In a previous work, we generalized the bounded confidence rule in order to model biases and prejudices in discrete opinion models. In that work, we applied this modification to the Sznajd model and presented some preliminary results. The present work extends what we did in that paper. We present results linking many of the properties of the mean-field fixed points, with only a few qualitative aspects of the confidence rule (the biases and prejudices modeled), finding an interesting connection with graph theory problems. More precisely, we link the existence of fixed points with the notion of strongly connected graphs and the stability of fixed points with the problem of finding the maximal independent sets of a graph. We state these results and present comparisons between the mean field and simulations in Barabasi-Albert networks, followed by the main mathematical ideas and appendices with the rigorous proofs of our claims and some graph theory concepts, together with examples. We also show that there is no qualitative difference in the mean-field results if we require that a group of size q > 2, instead of a pair, of agreeing agents be formed before they attempt to convince other sites (for the mean field, this would coincide with the q-voter model).

Integrable Models: from Dynamical Solutions to String Theory

We review the status of integrable models from the point of view of their dynamics and integrability conditions. A few integrable models are discussed in detail. We comment on the use it is made of them in string theory. We also discuss the SO(6) symmetric Hamiltonian with SO(6) boundary. This work is especially prepared for the 70th anniversaries of Andr, Swieca (in memoriam) and Roland Koberle.

Progress in the mathematical theory of quantum disordered systems

We review recent progress in the mathematical theory of quantum disordered systems: the Anderson transition, including some joint work with Marchetti, the (quantum and classical) Edwards-Anderson (EA) spin-glass model and return to equilibrium for a class of spin-glass models, which includes the EA model initially in a very large transverse magnetic field. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4770066]

Mathematical modeling and analysis of the particle interactions in the direct filtration using the colloidal theory

This work used the colloidal theory to describe forces and energy interactions of colloidal complexes in the water and those formed during filtration run in direct filtration. Many interactions of particle energy profiles between colloidal surfaces for three geometries are presented here in: spherical, plate and cylindrical; and four surface interactions arrangements: two cylinders, two spheres, two plates and a sphere and a plate. Two different situations were analyzed, before and after electrostatic destabilization by action of the alum sulfate as coagulant in water studies samples prepared with kaolin. In the case were used mathematical modeling by extended DLVO theory (from the names: Derjarguin-Landau-Verwey-Overbeek) or XDLVO, which include traditional approach of the electric double layer (EDL), surfaces attraction forces or London-van der Waals (LvdW), esteric forces and hydrophobic forces, additionally considering another forces in colloidal system, like molecular repulsion or Born Repulsion and Acid-Base (AB) chemical function forces from Lewis.

Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules

Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, BeO, MgO, LiH, H2CO, NH3, PH3, BF3, and CO2). Calculations were done at the B3LYP/6-311G(3d,3p) level. The main aspect of this work is the investigation of polarization effects over electrostatic potentials and atomic multipoles along a medium to long range of interaction distances. Large electronic charge fluxes and polarization changes are induced by a proton mainly when this positive particle approaches the least electronegative atom of diatomic heteronuclear molecules. The search for simple equations to describe polarization on electrostatic potentials from QTAIM quantities resulted in linear relations with r-4 (r is the interaction distance) for many cases. Moreover, the contribution from atomic dipoles to these potentials is usually the most affected contribution by polarization what reinforces the need for these dipoles to a minimal description of purely electrostatic interactions. Finally, CHELPG charges provide a description of polarization effects on electrostatic potentials that is in disagreement with physical arguments for certain of these molecules. (c) 2012 Wiley Periodicals, Inc.

Interactions between 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and gamma-Al2O3 (100) surface calculated by density functional theory

The main aim of this work is to investigate the 1-butyl-3-methylimidazolium tetrafluoroborate ([C4C1Im]+[BF4]-) ionic liquid (IL) adsorption on the gamma-Al2O3 (100) by density functional theory calculations to try to rationalize the adsorption as an electrostatic phenomenon. Optimized geometries and interaction energies of IL one-monolayer on the gamma-Al2O3 were obtained on high surface coverage (one cationanion pair per 94.96 nm2). A study of dispersion force was made to estimate its contribution to the adsorption. Overall, the process is ruled by electrostatic interaction between ions and surface. Adsorption of the anion [BF4]- and cation [C4C1Im]+ was also studied by Bader charge analysis and charge density difference for supported and unsupported situations. It is suggested that the IL ions have their charges maintained with significant anion cloud polarization inward to the acid aluminum sites. (c) 2012 Wiley Periodicals, Inc.

Encapsulation of small magnetic clusters in fullerene cages: A density functional theory investigation within van der Waals corrections

The encapsulation of magnetic transition-metal (TM) clusters inside carbon cages (fullerenes, nanotubes) has been of great interest due to the wide range of applications, which spread from medical sensors in magnetic resonance imaging to photonic crystals. Several theoretical studies have been reported; however, our atomistic understanding of the physical properties of encapsulated magnetic TM 3d clusters is far from satisfactory. In this work, we will report general trends, derived from density functional theory within the generalized gradient approximation proposed by Perdew, Burke, and Ernzerhof (PBE), for the encapsulation properties of the TMm@C-n (TM = Fe, Co, Ni; m = 2-6, n = 60,70,80,90) systems. Furthermore, to understand the role of the van der Waals corrections to the physical properties, we employed the empirical Grimme's correction (PBE + D2). We found that both PBE and PBE + D2 functionals yield almost the same geometric parameters, magnetic and electronic properties, however, PBE + D2 strongly enhances the encapsulation energy. We found that the center of mass of the TMm clusters is displaced towards the inside C-n surfaces, except for large TMm clusters (m = 5 and 6). For few cases, e. g., Co-4 and Fe-4, the encapsulation changes the putative lowest-energy structure compared to the isolated TMm clusters. We identified few physical parameters that play an important role in the sign and magnitude of the encapsulation energy, namely, cluster size, fullerene equatorial diameter, shape, curvature of the inside C-n surface, number of TM atoms that bind directly to the inside C-n surface, and the van der Waals correction. The total magnetic moment of encapsulated TMm clusters decreases compared with the isolated TMm clusters, which is expected due to the hybridization of the d-p states, and strongly depends on the size and shape of the fullerene cages.