Estudo conformacional de polianfóteros fracos utilizando simulações de Monte Carlo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Teoria quântica do campo escalar real com autoacoplamento quártico - simulações de Monte Carlo na rede com um algoritmo worm

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo de percolação de clusters de Monte Carlo para o modelo de Ising bidimensional

Pós-graduação em Física - IFT

Uso do método de Monte Carlo para simulação e detecção do espectro de raios-X gerado com feixes de elétrons em alvo de Molibdênio, utilizando o Geant4

The huge demand for procedures involving ionizing radiation promotes the need for safe methods of experimentation considering the danger of their biological e ects with consequent risk to humans. Brazilian's legislation prohibits experiments involving this type of radiation in humans through Decree 453 of Ministry of Health with determines that such procedures comply with the principles of justi cation, optimization and dose limitation. In this line, concurrently with the advancement of available computer processing power, computing simulations have become relevant in those situations where experimental procedures are too cost or impractical. The Monte Carlo method, created along the Manhattan Project duringWorldWar II, is a powerful strategy to simulations in computational physics. In medical physics, this technique has been extensively used with applications in diagnostics and cancer treatment. The objective of this work is to simulate the production and detection of X-rays for the energy range of diagnostic radiology, for molybdenum target, using the Geant4 toolkit. X-ray tubes with this kind of target material are used in diagnostic radiology, speci cally in mammography, one of the most used techniques for screening of breast cancer in women. During the simulations, we used di erent models for bremsstrahlung available in physical models for low energy, in situations already covered by the literature in earlier versions of Geant4. Our results show that although the physical situations seems qualitatively adequate, quantitative comparisons to available analytical data shows aws in the code of Geant4 Low Energy source

Simulação de Monte Carlo: de modelos de spin à teoria de campos na rede

Pós-graduação em Física - IFT

A new algorithm for Reverse Monte Carlo simulations

We present a new algorithm for Reverse Monte Carlo (RMC) simulations of liquids. During the simulations, we calculate energy, excess chemical potentials, bond-angle distributions and three-body correlations. This allows us to test the quality and physical meaning of RMC-generated results and its limitations. It also indicates the possibility to explore orientational correlations from simple scattering experiments. The new technique has been applied to bulk hard-sphere and Lennard-Jones systems and compared to standard Metropolis Monte Carlo results. (C) 1998 American Institute of Physics.

Monte Carlo investigations of intermolecular interactions in water-amide mixtures

Monte Carlo simulations of water-amides (amide=fonnamide-FOR, methylfonnamide-NMF and dimethylformamide-DMF) solutions have been carried out in the NpT ensemble at 308 K and 1 atm. The structure and excess enthalpy of the mixtures as a function of the composition have been investigated. The TIP4P model was used for simulating water and six-site models previously optimized in this laboratory were used for simulating the liquid amides. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones potential plus a Coulomb term. The interaction energy between solute and solvent has been partitioned what leads to a better understanding of the behavior of the enthalpy of mixture obtained for the three solutions experimentally. Radial distribution functions for the water-amides correlations permit to explore the intermolecular interactions between the molecules. The results show that three, two and one hydrogen bonds between the water and the amide molecules are formed in the FOR, NMF and DMF-water solutions, respectively. These H-bonds are, respectively, stronger for DMF-water, NMF-water and FOR-water. In the NMF-water solution, the interaction between the methyl group of the NMF and the oxygen of the water plays a role in the stabilization of the aqueous solution quite similar to that of an H-bond in the FOR-water solution. (c) 2005 Elsevier B.V. All rights reserved.

Structure of acetone and dimethyl sulfoxide from Monte Carlo simulations and MM2 calculations

The structure of acetone and dimethyl sulfoxide in the liquid phase is investigated using Monte Carlo simulations and MM2 calculations. The principal site - site correlations and degree of structure in both liquids have been investigated. The results showed that dimethyl sulfoxide is more structured than acetone. At short distances the dipoles of neighboring molecules are found to be in antiparallel configurations, but further apart the molecules tend to be aligned predominantly as head to tail. In both liquids there is evidence of strong methyl - oxygen interaction, important to the structure of the liquids. The contacts suggest weak hydrogen bonds between methyl hydrogen and oxygen.

A Monte Carlo Revisiting of N-Methylformamide and Acetone

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

Monte Carlo studies of N-methylformamide-dimethyl sulfoxide mixtures

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

Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.

Efeitos da transformação de uma variável com distribuição normal em sua inversa sobre os parâmetros de sua distribuição usando técnicas de Monte Carlo

Foram realizados quatro estudos de simulação para verificar a distribuição de inversas de variáveis com distribuição normal, em função de diferentes variâncias, médias, pontos de truncamentos e tamanhos amostrais. As variáveis simuladas foram GMD, com distribuição normal, representando o ganho médio diário e DIAS, obtido a partir da inversa de GMD, representando dias para se obter determinado peso. em todos os estudos, foi utilizado o sistema SAS® (1990) para simulação dos dados e para posterior análise dos resultados. As médias amostrais de DIAS foram dependentes dos desvios-padrão utilizados na simulação. As análises de regressão mostraram redução da média e do desvio-padrão de DIAS em função do aumento na média de GMD. A inclusão de um ponto de truncamento entre 10 e 25% do valor da média de GMD reduziu a média de GMD e aumentou a de DIAS, quando o coeficiente de variação de GMD foi superior a 25%. O efeito do tamanho dos grupos nas médias de GMD e DIAS não foi significativo, mas o desvio-padrão e CV amostrais médios de GMD aumentaram com o tamanho do grupo. em virtude da dependência entre a média e o desvio-padrão e da variação observada nos desvios-padrão de DIAS em função do tamanho do grupo, a utilização de DIAS como critério de seleção pode diminuir a acurácia da variação. Portanto, para a substituição de GMD por DIAS, é necessária a utilização de um método de análise robusto o suficiente para a eliminação da heterogeneidade de variância.

Protein-Ion Binding Process on Finite Macromolecular Concentration. A Poisson-Boltzmann and Monte Carlo Study

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Percolation of Monte Carlo clusters

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