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.

Coil to extended coil transition in polygalacturonic acid: Conductometric titration and monte carlo simulations

The conformational transition from coil to extended coil for polygalacturonic acid has been studied by conductometric titrations and Monte Carlo simulations. The results of conductometric titrations at different polymer concentrations have been analyzed using the model proposed by Manning,1 which describes the conductivity of polyelectrolitic solutions. This experimental approach provides the transport factor and the average distance between charged groups at different degrees of ionization (α). The mean distances between charged groups have been compared with the values obtained by Monte Carlo simulations. In these simulations the polymer chain is modeled as a self-avoiding random walk in a cubic lattice. The monomers interact through the unscreened Coulombic potential. The ratio between the end-to-end distance and the number of ionized beads provides the average distance between charged monomers. The experimental and theoretical values are in good agreement for the whole range of ionization degrees accessed by conductometric titrations. These results suggest that the electrostatic interactions seem to be the major contribution for the coil to extended coil conformational change. The small deviations for α ≤ 0.5 suggests that the stiffness of the chain, associated with local interactions, becomes increasingly significant as the fraction of charged groups is decreased. © 2000 American Chemical Society.

Análise da transformação do uso da terra, vegetação e impactos ambientais por meio de sensoriamento remoto e geoprocessamento

The mapping of the land use, vegetation and environmental impacts using remote sensing and geoprocessing allows detection, spatial representation and quantifying all alterations due to the human action in the nature, contributing to the monitoring and planning of those activities that cause damages to the environment. The aim of this research is analyze the transformation ocurred with the land use and vegetation in order to detect environmental impacts during the period from 1962 to 1995, considering a test area in the district of Assistência and surroundings, in the Rio Claro (SP) region. In order to archieve such aim the authors used boolean operations available in the Geographical Information System (GIS) - Idrisi. The maps were obtained through the ordinary (conventional) interpretation of aerial photos, later digitized in the software CAD Overlay and georeferenced in AutoCAD Map. It's observed that operations such as crossing digitized maps of one specific area in two differents dates, using GIS, produce overall results that might point out expansion or retraction's trends of the mapped classes, as well as quantify the intensity of the phenomena.

Mapeamento do uso da terra, vegetação e impactos ambientais por meio de sensoriamento remoto e geoprocessamento

The mapping of the land use, vegetation and environmental impacts using remote sensing ana geoprocessmg allow detection, spatial representation and quantification of the alterations caused by the human action on the nature, contributing to the monitoring and planning of those activities that may cause damages to the environment. This study apply methodologies based on digital processing of orbital images for the mapping of the land use, vegetation and anthropic activities that cause impacts in the environment. It was considered a test area in the district of Assistência and surroundings, in Rio Claro (SP) region. The methodology proposed was checked through the crossing of maps in the software GIS - Idrisi. These maps either obtained with conventional interpretation of aerial photos of 1995, digitized in the software CAD Overlay and geo-referenced in the AutoCAD Map, or with the application of digital classification systems on SPOT-XS and PAN orbital images of 1995, followed by field observations. The crossing of conventional and digital maps of a same area with the CIS allows to verify the overall results obtained through the computational handling of orbital images. With the use of digital processing techniques, specially multiespectral classification, it is possible to detect automatically and visually the impacts related to the mineral extraction, as well as to survey the land use, vegetation and environmental impacts.

Chronological Monte Carlo-based assessment of distribution system reliability

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, which 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 per customer (MCID). This paper describes a chronological Monte Carlo simulation approach to evaluate probability distributions of reliability indices, including the MCID, and the corresponding penalties. In order to get the desired efficiency, modern computational techniques are used for modeling (UML -Unified Modeling Language) as well as for programming (Object- Oriented Programming). Case studies on a simple distribution network and on real Brazilian distribution systems are presented and discussed. © Copyright KTH 2006.

Avaliação do uso da terra em micro̧bacia utilizando uma matriz de partição fuzzy

Informatics evolution presently offers the possibility of new technique and methodology development for studies in all human knowledge areas. In addition, the present personal computer capacity of handling a large volume of data makes the creation and application of new analysis tools easy. This paper aimed the application of a fuzzy partition matrix to analyze data obtained from the Landsat 5 TMN sensor, in order to elaborate the supervised classification of land use in Arroio das Pombas microbasin in Botucatu, SP, Brazil. It was possible that one single training area present input in more than one covering class due to weight attribution at the signature creation moment. A change in the classification result was also observed when compared to maximum likelihood classification, mainly when related to bigger uniformity and better class edges classification.

Avaliação da dinâmica dos processos erosivos lineares e sua relação com a evolução do uso da terra

The development of linear erosion processes is directly related with the environment natural characteristics or with modifications that have occurred on them by the anthropic action. In this context, the present article has as a general objective to evaluate the dynamic of the linear erosion processes and their relations with the evolution of the land use and with the lito-pedologic characteristics of the Cavalheiro hydrographic basin - Analândia, SP. In order to reach such objective, maps of erosive features and land use of several settings were elaborated, besides cartographic representations of the geological and pedological data of the study area. The obtained data were analyzed starting from the principles that concern to the General Systems Theory. Such analysis evidenced the intrinsic bond of the development of linear erosion processes with the several forms of land use and with the natural attributes of the studied area. Therefore, the methodological procedure adopted in this research has been considered as fundamental tool to understand the linear erosion processes dynamic, making it possible to take data of extreme relevance for the planning of the use and occupation of the land.

A sustentabilidade do desenvolvimento 20 anos após a cúpula da terra: avanços, brechas e diretrizes estratégicas para a América Latina e o Caribe. Síntese

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Sistema de informações geográficas aplicado à espacialização da capacidade de uso da terra

This research aimed to study land use capability classes in Pratânia, São Paulo State, Brazil, by using the Geographic Information System (GIS), in order to find out the appropriate planning system for soil use. The watershed covers an area of 21,773.61 ha and is located among the coordinates 22°44'48S and 22°52'17S and 48°38'21W and 48°48'07W. The land use capability map was made from the slope and soil maps, based on the features of each kind of soil and the land use capability table for class assessment. It was possible to conclude that IIIs was the most significant subclass. Slope classes from 0% to 20% were present in more than 97% of Pratânia, being the plane areas the most representative ones (55%). GIS showed to be an excellent tool for determining land use capability, because the geoprocessing use facilitates and activates the digital data crossing, allowing its storage for future environmental planning.