79 resultados para distribution functions
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Pós-graduação em Agronomia (Energia na Agricultura) - FCA
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Using an effective two-body interaction potential, a molecular dynamics study of the structural properties of amorphous ZrF4 phase is presented. The effective pair potential includes steric repulsion, Coulomb interaction due to charge transfer, and charge-dipole interaction due to the large electronic polarizability of anions. The results for structural correlations, such as pair distribution functions, coordination numbers, and bond angle distributions are presented. Excellent agreement is obtained by comparing experimental X-ray diffraction and the simulated static X-ray structure factor. © 1993.
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Monte Carlo simulations of water-tetrahydrofuran (THF) mixtures were performed in the isothermal-isobaric ensemble (NPT) at T = 298 K and p = 1 atm. The interaction energy was calculated using the TIP4P model for water and a five-site united atom representation for the THF molecule. The potential energy surfaces for water-THF interactions were obtained by using combining rules and the original potential functions used for pure liquids. Theoretical values obtained for the average interaction energy as a function of concentration are in good agreement with available experimental data. Results from the partitioning of the total interaction energy into water-water, water-THF and THF-THF contributions are presented. These results are useful to distinguish between the quantitative contributions of these molecular interactions to the energetic behavior of the water-THF mixing process. The radial distribution functions for HW-OTHF and OW-OTHF site-site interactions show the salient features of hydrogen-bonded liquids. Comparison of the average number of water-water complexes interacting through hydrogen bonding in water-THF and water-methanol mixtures shows an enhancement of the water-water coordination number in a THF rich environment. © 1995.
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Small-angle X-ray scattering (SAXS) was used to study structural characteristics of human serum albumin (HSA) in solution under different pH conditions. Guinier analysis of SAXS results yielded values of the molecular radius of gyration ranging from 26.7 Å to 34.5 Å for pH varying from 2.5 to 7.0. This suggests the existence of significant differences in the overall shape of the molecule at different pH. Molecular models based on subdomains with different spatial configurations were proposed. The distance distribution functions associated with these models were calculated and compared with those determined from the experimental SAXS intensity functions. The conclusion of this SAXS study is that the arrangement of molecular subdomains is clearly pH dependent; the molecule adopting more or less compact configuration for different pH conditions. The conclusions of this systematic study on the modification in molecular shape of HSA as a response to pH changes is consistent with those of previous investigations performed for particular pH conditions.
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The objective of this study was to dimension the economic risks and returns on adopters of genetically modified (GM) maize in one of the major corn producing regions of São Paulo state. We performed analysis of variation of the quantities and prices of insecticides used, productivity gains, and variation in the price differentials between GM maize and conventional hybrids seeds, according to account to the maize prices oscillation during the period studied. The net benefits methodology was used, in other words, the economic gains minus the costs of GM technology under risk conditions were calculated. The net benefits was calculated as a function of four critical variables: 1) GM maize productivity; 2) costs of pest control; 3) maize price; 4) GM seeds cost. The probability distribution functions of these critical variables were estimated and included in the net benefit equation. Using the Monte Carlo simulation methodology, the following indicator sets were estimated: central tendency measurements, variability in net benefits (total benefits minus total costs), sensitivity analysis of the net benefits in relation to the critical variables, and finally, a map of the risk to GM technology adopters. These indicators allow one to design economic scenarios associated with their probability of occurring. The results showed probability of 85% to positive gains to the farmers who adopted the transgenic maize seed cultivation. The variable with the greatest impact on the farmers' income was the reduction in productivity loss, that means, as higher is the maize productivity, higher will be the net income. The average gain was US$ 137,41 (R$ 2.45/US$)per hectare with the adoption of transgenic maize seed when compared to conventional maize seed.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)