Utilização do método de Monte Carlo na resolução de problemas de transferência de calor por radiação em cavidades que contém meio participante

Um estudo foi realizado com a finalidade principal de investigar de que maneira a teoria de transferência de calor por radiação em meios participantes pode ser melhor aplicada na resolução de problemas de troca de energia no interior de cavidades que se assemelhem a fornalhas industriais. Verificou-se que as superfícies internas da maioria das fornalhas podem ser consideradas cinzentas e difusoras, o que facilita a aplicação de modelos de soma ponderada de gases cinzas. Sendo assim, as maiores dificuldades aparecem quando a geometria da cavidade é complexa. Com o método de Monte Carlo, é possível resolver problemas com características geométricas bastante complexas, bem como considerar efeitos espectrais e direcionais, quando necessário. Este método foi, então, aplicado, em conjunto com o método da zona, na elaboração de três códigos computacionais, que são capazes de determinar áreas de troca totais em cavidades onde as paredes e o gás são cinzas. Um deles pode ser aplicado a cavidades paralelepipédicas; outro, a cilíndricas. Tanto no primeiro, quanto no segundo, as dimensões podem assumir qualquer valor. Com o terceiro código computacional, é possível obter-se áreas de troca totais entre zonas de cavidades que têm geometria genérica formada a partir de combinações de cubos. Resultados obtidos através dos três códigos computacionais foram comparados com outros disponíveis na literatura.

Elaboração de um modelo de valoração quantitativa das garantias para o setor de saneamento com utilização de Simulação de Monte Carlo: o caso PPP de Esgoto para a Região Metropolitana do Recife e Município de Goiânia

A situação do saneamento no Brasil é alarmante. Os serviços de água e esgotamento sanitário são prestados adequadamente somente para 59,4% e 39,7%, respectivamente, da população brasileira. Para mudar este quadro, estima-se que sejam necessários R$ 304 bilhões em investimentos. Parte desse volume terá que vir da iniciativa privada e a estruturação de parcerias público privadas é uma das formas de atingir este objetivo. Nestes projetos é comum o setor público oferecer garantias ao parceiro privado para assegurar a viabilidade do empreendimento. O presente trabalho apresenta um modelo para valoração destas garantias, utilizando como estudos de caso as PPP de esgoto da região metropolitana de Recife e do Município de Goiana. O resultado obtido mostrou a importância desta valoração, uma vez que dependendo do nível de garantia oferecida o valor presente dos desembolsos previstos para o setor público variou de zero a até R$ 204 milhões.

Propriedades críticas de sistemas fora do equilíbrio via simulação Monte Carlo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

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.

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)

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)

Monte Carlo and modified Tanford-Kirkwood results for macromolecular electrostatics calculations

The understanding of electrostatic interactions is an essential aspect of the complex correlation between structure and function of biological macromolecules. It is also important in protein engineering and design. Theoretical studies of such interactions are predominantly done within the framework of Debye-Huckel theory. A classical example is the Tanford-Kirkwood (TK) model. Besides other limitations, this model assumes an infinitesimally small macromolecule concentration. By comparison to Monte Carlo (MC) simulations, it is shown that TK predictions for the shifts in ion binding constants upon addition of salt become less reliable even at moderately macromolecular concentrations. A simple modification based on colloidal literature is suggested to the TK scheme. The modified TK models suggested here satisfactorily predict MC and experimental shifts in the calcium binding constant as a function of protein concentration for the calbindin D-9k mutant and calmodulin.

A critical investigation of the Tanford-Kirkwood scheme by means of Monte Carlo simulations

Monte Carlo simulations are used to assess the adequacy of the Tanford-Kirkwood prescription for electrostatic interactions in macromolecules. Within a continuum dielectric framework, the approach accurately describes salt screening of electrostatic interactions for moderately charged systems consistent with common proteins at physiological conditions. The limitations of the Debye-Huckel theory, which forms the statistical mechanical basis for the Tanford-Kirkwood result, become apparent for highly charged systems. It is shown, both by an analysis of the Debye-Huckel theory and by numerical simulations, that the difference in dielectric permittivity between macromolecule and surrounding solvent does not play a significant role for salt effects if the macromolecule is highly charged. By comparison to experimental data, the continuum dielectric model (combined with either an approximate effective Hamiltonian as in the Tanford-Kirkwood treatment or with exact Monte Carlo simulations) satisfactorily predicts the effects of charge mutation on metal ion binding constants, but only if the macromolecule and solvent are assigned the same or similar permittivities.

Application of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid water

Using a new reverse Monte Carlo algorithm, we present simulations that reproduce very well several structural and thermodynamic properties of liquid water. Both Monte Carlo, molecular dynamics simulations and experimental radial distribution functions used as input are accurately reproduced using a small number of molecules and no external constraints. Ad hoc energy and hydrogen bond analysis show the physical consistency and limitations of the generated RMC configurations. (C) 2001 American Institute of Physics.

Study of water and dimethylformamide interaction by computer simulation

Monte Carlo simulations of water-dimethylformamide (DMF) mixtures were performed in the isothermal and isobaric ensemble at 298.15 K and 1 atm. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term. The TIP4P model was used for simulating water molecules, and a six-site model previously optimised by us was used to represent DMF. The potential energy for the water-DMF interaction was obtained via standard geometric combining rules using the original potential parameters for the pure liquids. The radial distribution functions calculated for water-DMF mixtures show well characterised hydrogen bonds between the oxygen site of DMF and hydrogen of water. A structureless correlation curve was observed for the interaction between the hydrogen site of the carbonyl group and the oxygen site of water. Hydration effects on the stabilisation of the DMF molecule in aqueous solution have been investigated using statistical perturbation theory. The results show that energetic changes involved in the hydration process are not strong enough to stabilise another configuration of DMF than the planar one.