SSPBE: um programa para solução numérica da equação de Poisson-Boltzmann em simetria esférica com modelo de adsorção

A Fortran77 program, SSPBE, designed to solve the spherically symmetric Poisson-Boltzmann equation using cell model for ionic macromolecular aggregates or macroions is presented. The program includes an adsorption model for ions at the aggregate surface. The working algorithm solves the Poisson-Boltzmann equation in the integral representation using the Picard iteration method. Input parameters are introduced via an ASCII file, sspbe.txt. Output files yield the radial distances versus mean field potentials and average molar ion concentrations, the molar concentration of ions at the cell boundary, the self-consistent degree of ion adsorption from the surface and other related data. Ion binding to ionic, zwitterionic and reverse micelles are presented as representative examples of the applications of the SSPBE program.

NCT: pacote de tratamento de coordenadas normais (versão 7)

A new version of the normal coordinate analysis package NCT is presented. The upgrade was mainly devised to enable the NCT package to manipulate easily the Hessian matrix evaluated by quantum chemical calculations. Program codes were almost wholly rewritten to be more efficient with GNU Fortran77, or g77, and compiled under FreeBSD and MS-DOS with the DJGPP implementation. Three typical usages of the program package are presented by giving the related input and output files. Functionality of the programs was carefully and satisfactorily checked for some sample calculations.

Quimiometria II: planilhas eletrônicas para cálculos de planejamentos experimentais, um tutorial

This work describes, through examples, a simple way to carry out experimental design calculations applying an spreadsheets. The aim of this tutorial is to introduce an alternative to sophisticated commercial programs that normally are too complex in data input and output. An overview of the principal methods is also briefly presented. The spreadsheets are suitable to handle different types of computations such as screening procedures applying factorial design and the optimization procedure based on response surface methodology. Furthermore, the spreadsheets are sufficiently versatile to be adapted to specific experimental designs.

Image Segmentation Using Information Bottleneck Method

In image processing, segmentation algorithms constitute one of the main focuses of research. In this paper, new image segmentation algorithms based on a hard version of the information bottleneck method are presented. The objective of this method is to extract a compact representation of a variable, considered the input, with minimal loss of mutual information with respect to another variable, considered the output. First, we introduce a split-and-merge algorithm based on the definition of an information channel between a set of regions (input) of the image and the intensity histogram bins (output). From this channel, the maximization of the mutual information gain is used to optimize the image partitioning. Then, the merging process of the regions obtained in the previous phase is carried out by minimizing the loss of mutual information. From the inversion of the above channel, we also present a new histogram clustering algorithm based on the minimization of the mutual information loss, where now the input variable represents the histogram bins and the output is given by the set of regions obtained from the above split-and-merge algorithm. Finally, we introduce two new clustering algorithms which show how the information bottleneck method can be applied to the registration channel obtained when two multimodal images are correctly aligned. Different experiments on 2-D and 3-D images show the behavior of the proposed algorithms

Viewpoint-Based Ambient Occlusion

We've developed a new ambient occlusion technique based on an information-theoretic framework. Essentially, our method computes a weighted visibility from each object polygon to all viewpoints; we then use these visibility values to obtain the information associated with each polygon. So, just as a viewpoint has information about the model's polygons, the polygons gather information on the viewpoints. We therefore have two measures associated with an information channel defined by the set of viewpoints as input and the object's polygons as output, or vice versa. From this polygonal information, we obtain an occlusion map that serves as a classic ambient occlusion technique. Our approach also offers additional applications, including an importance-based viewpoint-selection guide, and a means of enhancing object features and producing nonphotorealistic object visualizations

Pharmaceuticals occurrence in a WWTP with significant industrial contribution and its input into the river system

Occurrence and removal of 81 representative Pharmaceutical Active Compounds (PhACs) were assessed in a municipal WWTP located in a highly industrialized area, with partial water reuse after UV tertiary treatment and discharge to a Mediterranean river. Water monitoring was performed in an integrated way at different points in the WWTP and river along three seasons. Consistent differences between therapeutic classes were observed in terms of influent concentration, removal efficiencies and seasonal variation. Conventional (primary and secondary) treatment was unable to completely remove numerous compounds and UV-based tertiary treatment played a complementary role for some of them. Industrial activity influence was highlighted in terms of PhACs presence and seasonal distribution. Even if global WWTP effluent impact on the studied river appeared to be minor, PhACs resulted widespread pollutants in river waters. Contamination can be particularly critical in summer in water scarcity areas, when water flow decreases considerably

La desigualdad en el consumo familiar. Diferencias de género en la España contemporánea (1850-1930)

In the last few years, Economic Theory has revised two basic ideas around the economics of the household: that family income is the result of the individual income of each of its members (income pooling), and that all family members living in the household have equal access to its resources. Unequal access to family resources (among women and men, on the one hand, and among the elderly, adults and children, on the other), is now understood as an input (for instance, that women eat less food and of worst quality than men), and as an output (for instance that women have poorer health, higher epidemic mortality, or are less tall than men as a result, among other things, of having received less food and poorer medical care, and/or of a heavier workload). Despite the fact that inequality in intra‐family consumption has become the center of attention in academic and international agencies, it can still not be found in the agenda of Economic History. In this paper we look at some of the resources consumed by Spanish families in the 19th century: food, alcoholic beverages, clothes and shoes. Medical topographies, our main source, suggest that unequal access to family resources among household members had a strong impact on their health and wellbeing.