Thermodynamic Stabillity of Hydrogen-Bonded Systems in Polar and Nonpolar Environments

The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dimer and the complexes of acetic acid with acetamide and methanol) was studied with the goal of obtaining detailed information on solvent effects on the hydrogen-bonded interactions using water, chloroform, and n-heptane as representatives for a wide range in the dielectric constant. Solvent effects were investigated using both explicit and implicit solvation models. For the explicit description of the solvent, molecular dynamics and Monte Carlo simulations in the isothermal isobaric (NpT) ensemble combined with the free energy perturbation technique were performed to determine solvation free energies. Within the implicit solvation approach, the polarizable continuum model and the conductor-like screening model were applied. Combination of gas phase results with the results obtained from the different solvation models through an appropriate thermodynamic cycle allows estimation of complexation free energies, enthalpies, and the respective entropic contributions in solution. Owing to the strong solvation effects of water the cyclic acetic acid dimer is not stable in aqueous solution. In less polar solvents the double hydrogen bond structure of the acetic acid dimer remains stable. This finding is in agreement with previous theoretical and experimental results. A similar trend as for the acetic acid dimer is also observed for the acetamide complex. The methanol complex was found to be thermodynamically unstable in gas phase as well as in any of the three solvents. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 2046-2055, 2010

FAST, PARALLEL AND SECURE CRYPTOGRAPHY ALGORITHM USING LORENZ`S ATTRACTOR

A novel cryptography method based on the Lorenz`s attractor chaotic system is presented. The proposed algorithm is secure and fast, making it practical for general use. We introduce the chaotic operation mode, which provides an interaction among the password, message and a chaotic system. It ensures that the algorithm yields a secure codification, even if the nature of the chaotic system is known. The algorithm has been implemented in two versions: one sequential and slow and the other, parallel and fast. Our algorithm assures the integrity of the ciphertext (we know if it has been altered, which is not assured by traditional algorithms) and consequently its authenticity. Numerical experiments are presented, discussed and show the behavior of the method in terms of security and performance. The fast version of the algorithm has a performance comparable to AES, a popular cryptography program used commercially nowadays, but it is more secure, which makes it immediately suitable for general purpose cryptography applications. An internet page has been set up, which enables the readers to test the algorithm and also to try to break into the cipher.

New Improvements in Automatic Structure Elucidation Using the LSD (Logic for Structure Determination) and the SISTEMAT Expert Systems

This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of small organic molecules. A first step has been achieved towards the linking of the SISTEMAT database with the LSD structure generator. The skeletal descriptions found by the SISTEMAT programs are now easily transferred to LSD as substructural constraints. Examples of the synergy between these expert systems are given for recently reported natural products.

A testing and demonstration facility for PV systems and components

A test and demonstration facility for PV and PV hybrid systems and system components has been designed and installed at Dalarna University in Sweden. The facility allows studies of complete PV systems or single components in a range of 0.1-10 kW. The facility includes two grid-connected PV systems, a PV Hybrid off-grid system, three emulators and the necessary measurement and control equipment. Tests can be done manually or automatically through programmed test procedures controlled that will be implemented in Labview. The facility shall be used by researchers, professionals of the industry and engineering students.

Granularity and disaggregation in compositional modelling with applications to ecological systems

In the past decade, compositional modelling (CM) has established itself as the predominant knowledge-based approach to construct mathematical (simulation) models automatically. Although it is mainly applied to physical systems, there is a growing interest in applying CM to other domains, such as ecological and socio-economic systems. Inspired by this observation, this paper presents a method for extending the conventional CM techniques to suit systems that are fundamentally presented by interacting populations of individuals instead of physical components or processes. The work supports building model repositories for such systems, especially in addressing the most critical outstanding issues of granularity and disaggregation in ecological systems modelling.

Population Fluctuations of Formicidae (Hymenoptera) and Araneae (Arachnida) in Two Tillage Systems in the Region of Guaíra-SP

The objective of this study was to elucidate population fluctuations of spider and ant species in forest fragments and adjacent soybean and corn crops under no-tillage and conventional tillage systems, and their correlations with meteorological factors. From Nov 2004 to Apr 2007 sampling of these arthropods at Guaira, São Paulo state was done biweekly during the cropping season and monthly during the periods between crops. To obtain samples at each experimental site, pitfall traps were distributed in 2 transects of 200 m of which 100 m was in the crop, and 100 m was in the forest fragment. Temperature and rainfall were found to have major impacts on fluctuations in population densities of ants of the genus, Pheidole, in soybean and corn crops both grown with conventional tillage and no tillage systems.

Prediction of intake and average daily gain by different feeding systems for goats

A main purpose of a mathematical nutrition model (a.k.a., feeding systems) is to provide a mathematical approach for determining the amount and composition of the diet necessary for a certain level of animal productive performance. Therefore, feeding systems should be able to predict voluntary feed intake and to partition nutrients into different productive functions and performances. In the last decades, several feeding systems for goats have been developed. The objective of this paper is to compare and evaluate the main goat feeding systems (AFRC, CSIRO, NRC, and SRNS), using data of individual growing goat kids from seven studies conducted in Brazil. The feeding systems were evaluated by regressing the residuals (observed minus predicted) on the predicted values centered on their means. The comparisons showed that these systems differ in their approach for estimating dry matter intake (DMI) and energy requirements for growing goats. The AFRC system was the most accurate for predicting DMI (mean bias = 91 g/d, P < 0.001; linear bias 0.874). The average ADG accounted for a large part of the bias in the prediction of DMI by CSIRO, NRC, and, mainly, AFRC systems. The CSIRO model gave the most accurate predictions of ADG when observed DMI was used as input in the models (mean bias 12 g/d, P < 0.001; linear bias -0.229). while the AFRC was the most accurate when predicted DMI was used (mean bias 8g/d. P > 0.1; linear bias -0.347). (C) 2011 Elsevier B.V. All rights reserved.

PERIODIC PERTURBATION of QUADRATIC SYSTEMS WITH TWO INFINITE HETEROCLINIC CYCLES

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Multistage and coordinated planning of the expansion of transmission systems

In this paper, an efficient genetic algorithm (GA) is presented to solve the problem of multistage and coordinated transmission expansion planning. This is a mixed integer nonlinear programming problem, difficult for systems of medium and large size and high complexity. The GA presented has a set of specialized genetic operators and an efficient form of generation of the initial population that finds high quality suboptimal topologies for large size and high complexity systems. In these systems, multistage and coordinated planning present a lower investment than static planning. Tests results are shown in one medium complexity system and one large size high complexity system.

Planning and Projects of Secondary Electric Power Distribution Systems

This paper proposes a methodology to achieve integrated planning and projects for secondary distribution circuits. The planning model is formulated as a mixed integer nonlinear programming problem (MINLP). In order to resolve this problem, a tabu search (TS) algorithm is used, with a neighborhood structure developed to explore the physical characteristics of specific geographies included in the planning and expansion of secondary networks, thus obtaining effective solutions as well as low operating costs and investments. The project stage of secondary circuits consists of calculating the mechanical efforts to determine the support structures of the primary and secondary distribution systems and determining the types of structures that should be used in the system according to topological and electrical parameters of the network and, therefore, accurately assessing the costs involved in the construction and/or reform of secondary systems. A constructive heuristic based on information of the electrical and topological conditions between the medium voltage and low voltage systems is used to connect the primary systems and secondary circuits. The results obtained from planning and design simulations of a real secondary system of electric energy distribution are presented.

Photoelastic Stress Analysis of Different Attachment Systems on Implant-Retained and Conventional Palatal Obturator Prostheses

Background: Considering that an increasing number of patients are victims of mutilator surgical resections, these studies are important for treatment success of rehabilitation of patients presenting oronasal communication.Purpose: The aim of this study was to assess the stress distribution through photoelasticity in palatal obturator prostheses with different attachment systems for implants.Methods: Two photoelastic models were obtained from an experimental maxillary model presenting an oronasal communication. One model was fabricated without implant, and the other with 2 implants 10 mm in length inserted in the left crest. Four colorless palatal obturator prostheses were fabricated. One prosthesis presented no attachment system, whereas the remaining prostheses were adapted to 3 attachment systems. The assembly was positioned in a circular polariscope for application of axial load.Results: The results were based on photographic records of stress in the photoelastic model submitted to loading. The records revealed higher stress concentration on the bar-clip system followed by the O'ring/bar-clip and O'ring systems, respectively. A homogeneous stress distribution was observed on the photoelastic model with the mucous-supported prosthesis.Conclusions: The attachment systems generated different characteristics of stress distribution that was concentrated surrounding the implants. The bar-clip system exhibited the highest stress concentration on the alveolar crest.

Photoelastic Analysis of Implant-Retained and Conventional Obturator Prostheses With Different Attachment Systems and Soft Relining

Complete and partial loss of maxillary bone may jeopardize oral physiology and generate complications as oral-sinus-nasal communication. Palatal obturator prostheses are a treatment alternative for rehabilitation of these patients. The aim of this study was to assess stress distribution, through photoelasticity, on palatal obturator prostheses associated with different attachment systems (o'ring, bar clip, and o'ring/bar clip) of implants and submitted to relining. Two photoelastic models were fabricated according to an experimental maxillary model with oral-sinus-nasal communication. One model did not present implants, whereas the other included 2 implants with 13.0 mm in length in the left ridge. Four colorless maxillary obturator prostheses were fabricated and relined with soft silicone. One of these prostheses presented no attachment system, whereas the remaining prostheses included attachment systems adapted to the implants. The assembly (model/attachment system/prosthesis) was positioned in a circular polariscope during loading with 100 N at 10 mm/s. The results were based on observation during the experiment and photographic records of stress on the photoelastic model. The bar clip system exhibited the highest stress concentration followed by o'ring/bar clip and o'ring systems. The attachment systems presented different stress distribution with greater concentration surrounding the implants and homogenous stress distribution on the photoelastic model without implants. The highest concentration of fringes occurred, in ascending order, with o'ring, o'ring/bar clip, and bar clip systems.

Stability of atomic condensed systems with attractive two-body interactions

In the present report, we review recent investigations that we have conducted on the stability of atomic condensed systems, when the two-body interaction is attractive. In particular, the dynamics that occurs in the condensate due to nonconservative terms is considered in the context of an extension of the mean-field Gross-Pitaevskii approximation. Considering the relative intensity of the nonconservative parameters, chaotic and solitonic solutions are verified. Also discussed is the possibility of a liquid-gas phase transition in the presence of positive three-body elastic collisions.

Scales and Universality in Few-Body Systems

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

RESTRUCTURING of SYSTEMS and LOGISTICS of MOVEMENT and ITS IMPACT on URBAN and REGIONAL PLANNING PAULISTA

Report some of the changes in production and consumption occurring in the state of São Paulo. through the restructuring in motion systems, logistics and standards and taxation, as well as the impacts on urban spaces through new economic dynamics, imposed by the demands of corporate, is the purpose of this article. The decentralization of production and consumption towards the interior was made possible by the combination of hierarchical and ordered some basic elements such as technological innovations (ways and means of transport) and organizational (logistics, standards and taxation) which optimized the flow territorial state São Paulo. It is noteworthy, therefore: 1) the improvement of logistics as a strategy, planning and management of transport, storage and communications (including the granting of public services to private), 2) the technological improvement and expansion of motion systems (infrastructure, means of transport) and 3) the systems of rules and regulations through taxation and deregulation affect the circulatory system of a given space. Thus, both systems aims to disentangle the economic flows (goods, services, information, capital and people) and provide a more fluid territorial. The impacts on the State of São Paulo, mainly through its economic dynamics, revert positively and negatively, by changing the way one thinks and performs planning.