Assessment of chromium contamination in the Monte Alegre stream: a case study

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

Ocorrência de anticorpos anti-Brucella abortus e anti-Brucella canis em cães rurais e urbanos do Município de Monte Negro, Rondônia, Brasil

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

Monte Carlo renormalization group with evolution in the space of parameters

Using data from a single simulation we obtain Monte Carlo renormalization-group information in a finite region of parameter space by adapting the Ferrenberg-Swendsen histogram method. Several quantities are calculated in the two-dimensional N 2 Ashkin-Teller and Ising models to show the feasibility of the method. We show renormalization-group Hamiltonian flows and critical-point location by matching of correlations by doing just two simulations at a single temperature in lattices of different sizes to partially eliminate finite-size effects.

Costs estimates and rentability of the guava culture (Psidium guajava L Paluma cv) in Monte Alto County, São Paulo State

This work intended to calculate the rentability of the guava culture Paluma cv. in Monte Alto region-SP, estimating the costs of the implantation, maintenance, production and the gross income of this culture in the first three years of cultivation. The production system utilized refers to the cultural treatments usually used in this culture in the region. The costs estimates were based on the total operational costs methodology used by the Agricultural Economics Institute (I.E.A.). The results obtained showed that the implantation and maintenance costs of the culture, in the two first years was R$7.402,3 l/alqueire*. Considering the possibility that in guava orchard, on irrigated conditions, reach in the fourthy year a productivity of 80t/alqueire and that the current price is R$0,20/kg, it is possible to estimate the gross income around of R$16.000,00/alqueire, resulting in a net income of R$9.497,06/alqueire.

C-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds in liquid amides investigated by Monte Carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and N-H ... O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ... O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This Interaction is particularly important in the structure of MF. The intensity of the N-H ... O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. (C) 1997 John Wiley & Sons, Inc.

Analytical and Monte Carlo approaches to evaluate probability distributions of interruption duration

Regulatory authorities in many countries, in order to maintain an acceptable balance between appropriate customer service qualities and costs, are introducing a performance-based regulation. These regulations impose penalties-and, in some cases, rewards-that introduce a component of financial risk to an electric power utility due to the uncertainty associated with preserving a specific level of system reliability. In Brazil, for instance, one of the reliability indices receiving special attention by the utilities is the maximum continuous interruption duration (MCID) per customer.This parameter is responsible for the majority of penalties in many electric distribution utilities. This paper describes analytical and Monte Carlo simulation approaches to evaluate probability distributions of interruption duration indices. More emphasis will be given to the development of an analytical method to assess the probability distribution associated with the parameter MCID and the correspond ng penalties. Case studies on a simple distribution network and on a real Brazilian distribution system are presented and discussed.

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.

MONTE-CARLO SIMULATION OF POLYAMPHOLYTE CHAINS

Polyampholyte copolymers containing both positive and negative monomers regularly dispersed along the chain were studied. The Monte Carlo method was used to simulate chains with charged monomers interacting by screened Coulomb potential. The neutral polyampholyte chains collapse due to the attractive electrostatic interactions. The nonneutral chains are in extended conformations due to the repulsive polyelectrolyte effects that dominate the attractive polyampholyte interactions. The results are in good agreement with experiment.

C - H ⋯ 0 and N - H ⋯ 0 hydrogen bonds in liquid amides investigated by monte carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N, N-dimethytformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ⋯ O and N-H ⋯ O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ⋯ O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This interaction is particularly important in the structure of MF. The intensity of the N - H ⋯ O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. © 1997 John Wiley & Sons, Inc.

Costs estimates and rentability of the guava culture {psidium guajava l. patuma cv.) in monte alto county, Sao Paulo state

This work intended to calculate the rentability of the guava culture Paluma cv. in Monte Alto region-SP, estimating the costs of the implantation, maintenance, production and the gross income of this culture in the first three years of cultivation. The production system utilized refers to the cultural treatments usually used in this culture in the region. The costs estimates were based on the total operational costs methodology used by the Agricultural Economics Institute (I.E.A.). The results obtained showed that the implantation and maintenance costs of the culture, in the two first years was Rs7.402,31/alqueire. Considering the possibility that in guava orchard, on irrigated conditions, reach in the fourthy year a productivity of 80t/alqueire and that the current price is Rs0,20/kg, it is possible to estimate the gross income around of Rs16.000,00/alqueire, resulting in a net income of Rs9.497,06/alqueire.