Entropy effect in quantum computing and information: an open-source environment simulation

The technologies are rapidly developing, but some of them present in the computers, as for instance their processing capacity, are reaching their physical limits. It is up to quantum computation offer solutions to these limitations and issues that may arise. In the field of information security, encryption is of paramount importance, being then the development of quantum methods instead of the classics, given the computational power offered by quantum computing. In the quantum world, the physical states are interrelated, thus occurring phenomenon called entanglement. This study presents both a theoretical essay on the merits of quantum mechanics, computing, information, cryptography and quantum entropy, and some simulations, implementing in C language the effects of entropy of entanglement of photons in a data transmission, using Von Neumann entropy and Tsallis entropy.

Transformada de Fourier: teoria como base para aplicações em mecânica celeste

Pós-graduação em Matemática Universitária - IGCE

Brazilian portuguese wordNet: a computational linguistic exercise of encoding bilingual relational lexicons

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Adsorção de polieletrólitos em superfícies opostamente carregadas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

The spin-orbit resonant problem including core-mantle gravitational coupling

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

Spurious transients of projection methods in microflow simulations

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

A study of the errors of the averaged models in the restricted three-body problem in a short time scale

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Computational speed-up with a single qudit

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

Artificial neural networks applied to bandsawing process control

In the search for productivity increase, industry has invested on the development of intelligent, flexible and self-adjusting method, capable of controlling processes through the assistance of autonomous systems, independently whether they are hardware or software. Notwithstanding, simulating conventional computational techniques is rather challenging, regarding the complexity and non-linearity of the production systems. Compared to traditional models, the approach with Artificial Neural Networks (ANN) performs well as noise suppression and treatment of non-linear data. Therefore, the challenges in the wood industry justify the use of ANN as a tool for process improvement and, consequently, add value to the final product. Furthermore, Artificial Intelligence techniques such as Neuro-Fuzzy Networks (NFNs) have proven effective, since NFNs combine the ability to learn from previous examples and generalize the acquired information from the ANNs with the capacity of Fuzzy Logic to transform linguistic variables in rules.

Análise dinâmica não-linear de um sistema não-ideal, utilizando amortecedor magneto-reológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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.

Gas-phase reactivity of protonated 2-oxazoline derivatives: mass spectrometry and computational studies

RATIONALE: Oxazolines have attracted the attention of researchers worldwide due to their versatility as carboxylic acid protecting groups, chiral auxiliaries, and ligands for asymmetric catalysis. Electrospray ionization tandem mass spectrometric (ESI-MS/MS) analysis of five 2-oxazoline derivatives has been conducted, in order to understand the influence of the side chain on the gas-phase dissociation of these protonated compounds under collision-induced dissociation (CID) conditions. METHODS: Mass spectrometric analyses were conducted in a quadrupole time-of-flight (Q-TOF) spectrometer fitted with electrospray ionization source. Protonation sites have been proposed on the basis of the gas-phase basicity, proton affinity, atomic charges, and a molecular electrostatic potential map obtained on the basis of the quantum chemistry calculations at the B3LYP/6-31 + G(d, p) and G2(MP2) levels. RESULTS: Analysis of the atomic charges, gas-phase basicity and proton affinities values indicates that the nitrogen atom is a possible proton acceptor site. On the basis of these results, two main fragmentation processes have been suggested: one taking place via neutral elimination of the oxazoline moiety (99 u) and another occurring by sequential elimination of neutral fragments with 72 u and 27 u. These processes should lead to formation of R+. CONCLUSIONS: The ESI-MS/MS experiments have shown that the side chain could affect the dissociation mechanism of protonated 2-oxazoline derivatives. For the compound that exhibits a hydroxyl at the lateral chain, water loss has been suggested to happen through an E2-type elimination, in an exothermic step. Copyright (C) 2012 John Wiley & Sons, Ltd.

Error Upper Bounds for a Computational Method for Nonlinear Boundary and Initial-Value Problems

This work develops a computational approach for boundary and initial-value problems by using operational matrices, in order to run an evolutive process in a Hilbert space. Besides, upper bounds for errors in the solutions and in their derivatives can be estimated providing accuracy measures.

Computational tools for comparing asymmetric GARCH models via Bayes factors

In this paper we use Markov chain Monte Carlo (MCMC) methods in order to estimate and compare GARCH models from a Bayesian perspective. We allow for possibly heavy tailed and asymmetric distributions in the error term. We use a general method proposed in the literature to introduce skewness into a continuous unimodal and symmetric distribution. For each model we compute an approximation to the marginal likelihood, based on the MCMC output. From these approximations we compute Bayes factors and posterior model probabilities. (C) 2012 IMACS. Published by Elsevier B.V. All rights reserved.