Computational analysis of quinoxalines N,N-Dioxide and ITS Derivates

A quinoxalina e seus derivativos são uma importante classe de compostos heterocíclicos, onde os elementos N, S e O substituem átomos de carbono no anel. A fórmula molecular da quinoxalina é C8H6N2, formada por dois anéis aromáticos, benzeno e pirazina. É rara em estado natural, mas a sua síntese é de fácil execução. Modificações na estrutura da quinoxalina proporcionam uma grande variedade de compostos e actividades, tais como actividades antimicrobiana, antiparasitária, antidiabética, antiproliferativa, anti-inflamatória, anticancerígena, antiglaucoma, antidepressiva apresentando antagonismo do receptor AMPA. Estes compostos também são importantes no campo industrial devido, por exemplo, ao seu poder na inibição da corrosão do metal. A química computacional, ramo natural da química teórica é um método bem desenvolvido, utilizado para representar estruturas moleculares, simulando o seu comportamento com as equações da física quântica e clássica. Existe no mercado uma grande variedade de ferramentas informaticas utilizadas na química computacional, que permitem o cálculo de energias, geometrias, frequências vibracionais, estados de transição, vias de reação, estados excitados e uma variedade de propriedades baseadas em várias funções de onda não correlacionadas e correlacionadas. Nesta medida, a sua aplicação ao estudo das quinoxalinas é importante para a determinação das suas características químicas, permitindo uma análise mais completa, em menos tempo, e com menos custos.

Economic, environmental and mixed objective functions in non-linear process optimization using simulated annealing and tabu search

Screening of topologies developed by hierarchical heuristic procedures can be carried out by comparing their optimal performance. In this work we will be exploiting mono-objective process optimization using two algorithms, simulated annealing and tabu search, and four different objective functions: two of the net present value type, one of them including environmental costs and two of the global potential impact type. The hydrodealkylation of toluene to produce benzene was used as case study, considering five topologies with different complexities mainly obtained by including or not liquid recycling and heat integration. The performance of the algorithms together with the objective functions was observed, analyzed and discussed from various perspectives: average deviation of results for each algorithm, capacity for producing high purity product, screening of topologies, objective functions robustness in screening of topologies, trade-offs between economic and environmental type objective functions and variability of optimum solutions.

An integrated recycling approach for GFRP pultrusion wastes: recycling and reuse assessment into new composite materials using Fuzzy Boolean Nets

In this study, efforts were made in order to put forward an integrated recycling approach for the thermoset based glass fibre reinforced polymer (GPRP) rejects derived from the pultrusion manufacturing industry. Both the recycling process and the development of a new cost-effective end-use application for the recyclates were considered. For this purpose, i) among the several available recycling techniques for thermoset based composite materials, the most suitable one for the envisaged application was selected (mechanical recycling); and ii) an experimental work was carried out in order to assess the added-value of the obtained recyclates as aggregates and reinforcement replacements into concrete-polymer composite materials. Potential recycling solution was assessed by mechanical behaviour of resultant GFRP waste modified concrete-polymer composites with regard to unmodified materials. In the mix design process of the new GFRP waste based composite material, the recyclate content and size grade, and the effect of the incorporation of an adhesion promoter were considered as material factors and systematically tested between reasonable ranges. The optimization process of the modified formulations was supported by the Fuzzy Boolean Nets methodology, which allowed finding the best balance between material parameters that maximizes both flexural and compressive strengths of final composite. Comparing to related end-use applications of GFRP wastes in cementitious based concrete materials, the proposed solution overcome some of the problems found, namely the possible incompatibilities arisen from alkalis-silica reaction and the decrease in the mechanical properties due to high water-cement ratio required to achieve the desirable workability. Obtained results were very promising towards a global cost-effective waste management solution for GFRP industrial wastes and end-of-life products that will lead to a more sustainable composite materials industry.

Phenotypic impact of deregulated expression of class I histone deacetylases in urothelial cell carcinoma of the bladder

Deregulated expression of histone deacetylases (HDACs) has been implicated in tumorigenesis. Herein, we investigated class I HDACs expression in bladder urothelial cell carcinoma (BUCC), its prognostic value and biological significance. Significantly increased transcript levels of all HDACs were found in BUCC compared to 20 normal mucosas, and these were higher in lower grade and stage tumors. Increased HDAC3 levels were associated with improved patient survival. SiRNA experiments showed decrease cell viability and motility, and increased apoptosis. We concluded that class I HDACs play an important role in bladder carcinogenesis through deregulation of proliferation, migration and apoptosis, constituting putative therapeutic targets

Probability distribution functions

This technical report describes the PDFs which have been implemented to model the behaviours of certain parameters of the Repeater-Based Hybrid Wired/Wireless PROFIBUS Network Simulator (RHW2PNetSim) and Bridge-Based Hybrid Wired/Wireless PROFIBUS Network Simulator (BHW2PNetSim).

A framework for the response time analysis of fixed-priority tasks with stochastic inter-arrival times

Real-time scheduling usually considers worst-case values for the parameters of task (or message stream) sets, in order to provide safe schedulability tests for hard real-time systems. However, worst-case conditions introduce a level of pessimism that is often inadequate for a certain class of (soft) real-time systems. In this paper we provide an approach for computing the stochastic response time of tasks where tasks have inter-arrival times described by discrete probabilistic distribution functions, instead of minimum inter-arrival (MIT) values.

Classification of some penalty methods

Optimization problems arise in science, engineering, economy, etc. and we need to find the best solutions for each reality. The methods used to solve these problems depend on several factors, including the amount and type of accessible information, the available algorithms for solving them, and, obviously, the intrinsic characteristics of the problem. There are many kinds of optimization problems and, consequently, many kinds of methods to solve them. When the involved functions are nonlinear and their derivatives are not known or are very difficult to calculate, these methods are more rare. These kinds of functions are frequently called black box functions. To solve such problems without constraints (unconstrained optimization), we can use direct search methods. These methods do not require any derivatives or approximations of them. But when the problem has constraints (nonlinear programming problems) and, additionally, the constraint functions are black box functions, it is much more difficult to find the most appropriate method. Penalty methods can then be used. They transform the original problem into a sequence of other problems, derived from the initial, all without constraints. Then this sequence of problems (without constraints) can be solved using the methods available for unconstrained optimization. In this chapter, we present a classification of some of the existing penalty methods and describe some of their assumptions and limitations. These methods allow the solving of optimization problems with continuous, discrete, and mixing constraints, without requiring continuity, differentiability, or convexity. Thus, penalty methods can be used as the first step in the resolution of constrained problems, by means of methods that typically are used by unconstrained problems. We also discuss a new class of penalty methods for nonlinear optimization, which adjust the penalty parameter dynamically.

Taxonomy of broker's functions in virtual enterprises

Not just with the emergence but also with the growing of the electronic market, that is, the growth of online suppliers of services and products and Internet users (potential consumers), the necessary conditions to the affirmation of the agile/virtual enterprises (A/VE) as a present and future enterprise organizational model are created. In this context, it is our understanding that the broker may have an important role in its development, namely, if the broker performs functions for the A/VE with better efficacy and efficiency. In this article, we will present first a revision of the broker’s models in a structured form. We present a taxonomy of possible broker’s functions for the broker’s actuation near the A/VE and then the classification of the literature broker’s models. This classification will permit an analysis of a broker’s model and establish a mainframe for our broker’s model according to the BM_Virtual Enterprise Architecture Reference Model (BM_VEARM).

On-line defragmentation for run-time partially reconfigurable FPGAs

Dynamically reconfigurable systems have benefited from a new class of FPGAs recently introduced into the market, which allow partial and dynamic reconfiguration at run-time, enabling multiple independent functions from different applications to share the same device, swapping resources as needed. When the sequence of tasks to be performed is not predictable, resource allocation decisions have to be made on-line, fragmenting the FPGA logic space. A rearrangement may be necessary to get enough contiguous space to efficiently implement incoming functions, to avoid spreading their components and, as a result, degrading their performance. This paper presents a novel active replication mechanism for configurable logic blocks (CLBs), able to implement on-line rearrangements, defragmenting the available FPGA resources without disturbing those functions that are currently running.

Plataforma web de informação automobilística

Esta dissertação enquadra-se no âmbito dos Sistemas de Informação, em concreto, no desenvolvimento de aplicações Web, como é o caso de um website. Com a utilização em larga escala dos meios tecnológicos tem-se verificado um crescimento exponencial dos mesmos, o que se traduz na facilidade com que podem ser encontradas na Internet diversos tipos de plataformas informáticas. Além disso, hoje em dia, uma grande parte das organizações possui o seu próprio sítio na Internet, onde procede à divulgação dos seus serviços e/ou produtos. Pretende-se com esta dissertação explorar estas novas tecnologias, nomeadamente, os diagramas UML - Unified Modeling Language e a concepção de bases de dados, e posteriormente desenvolver um website. Com o desenvolvimento deste website não se propõe a criação de uma nova tecnologia, mas o uso de diversas tecnologias em conjunto com recurso às ferramentas UML. Este encontra-se organizado em três fases principais: análise de requisitos, implementação e desenho das interfaces. Na análise de requisitos efectuou-se o levantamento dos objectivos propostos para o sistema e das necessidades/requisitos necessários à sua implementação, auxiliado essencialmente pelo Diagrama de Use Cases do sistema. Na fase de implementação foram elaborados os arquivos e directórios que formam a arquitectura lógica de acordo com os modelos descritos no Diagrama de Classes e no Diagrama de Entidade-Relação. Os requisitos identificados foram analisados e usados na composição das interfaces e sistema de navegação. Por fim, na fase de desenho das interfaces foram aperfeiçoadas as interfaces desenvolvidas, com base no conceito artístico e criativo do autor. Este aperfeiçoamento vai de encontro ao gosto pessoal e tem como objectivo elaborar uma interface que possa também agradar ao maior número possível de utilizadores. Este pode ser observado na maneira como se encontram distribuídas as ligações (links) entre páginas, nos títulos, nos cabeçalhos, nas cores e animações e no seu design em geral. Para o desenvolvimento do website foram utilizadas diferentes linguagens de programação, nomeadamente a HyperText Markup Language (HTML), a Page Hypertext Preprocessor (PHP) e Javascript. A HTML foi utilizada para a disposição de todo o conteúdo visível das páginas e para definição do layout das mesmas e a PHP para executar pequenos scripts que permitem interagir com as diferentes funcionalidades do site. A linguagem Javascript foi usada para definir o design das páginas e incluir alguns efeitos visuais nas mesmas. Para a construção das páginas que compõem o website foi utilizado o software Macromedia Dreamweaver, o que simplificou a sua implementação pela facilidade com que estas podem ser construídas. Para interacção com o sistema de gestão da base de dados, o MySQL, foi utilizada a aplicação phpMyAdmin, que simplifica o acesso à base de dados, permitindo definir, manipular e consultar os seus dados.

Prescribed burning impact on forest soil properties – a fuzzy boolean nets approach

The Portuguese northern forests are often and severely affected by wildfires during the Summer season. These occurrences significantly affect and negatively impact all ecosystems, namely soil, fauna and flora. In order to reduce the occurrences of natural wildfires, some measures to control the availability of fuel mass are regularly implemented. Those preventive actions concern mainly prescribed burnings and vegetation pruning. This work reports on the impact of a prescribed burning on several forest soil properties, namely pH, soil moisture, organic matter content and iron content, by monitoring the soil self-recovery capabilities during a one year span. The experiments were carried out in soil cover over a natural site of Andaluzitic schist, in Gramelas, Caminha, Portugal, which was kept intact from prescribed burnings during a period of four years. Soil samples were collected from five plots at three different layers (0–3, 3–6 and 6–18) 1 day before prescribed fire and at regular intervals after the prescribed fire. This paper presents an approach where Fuzzy Boolean Nets (FBN) and Fuzzy reasoning are used to extract qualitative knowledge regarding the effect of prescribed fire burning on soil properties. FBN were chosen due to the scarcity on available quantitative data. The results showed that soil properties were affected by prescribed burning practice and were unable to recover their initial values after one year.

A qualitative description of soil parameters variation due to a prescribed fire in Portuguese northwestern forests using Fuzzy Boolean Nets — The case study of Cabreira mountain

In this paper we study the modifications that occurred in some forest soil properties after a prescribed fire. The research focused on the alterations of soil pH, soil moisture and soil organic matter content during a two-year span, from 2008 to 2009. The study site is located in Anjos, Vieira do Minho municipality, a forest site that has suffered from recurrent wildfires for several decades. Furze (Ulex, sp.), broom (Cytisus, sp.), gorse (Chamaespartum tridentatum) and a very few disperse adult pine (Pinus sylvestris) are the predominant vegetation type in the study area. The average height of this shrub vegetation is around 1.5 m. The prescribed fire was conducted by the National Forestry Authority (AFN) in November 2008. Fuzzy Boolean Nets (FBN) were used to evaluate the alteration in soil parameters when compared with adjacent spots where: i) no fire occurrence was registered since 1998; ii) fire occurrence was registered in 2008; and iii) vegetation pruning by mechanical cut was done in Spring six months prior to the prescribed fire event. Results suggest that in the particular case of the studied site, Anjos, the observed soil properties alterations cannot be related with the prescribed fire.

Fuzzy Boolean nets investigation of the alteration of some physical forest soil properties due to a prescribed fire action

Portuguese northern forests are often and severely affected by wildfires during the summer season. Some preventive actions, such as prescribed (or controlled) burnings and clear-cut logging, are often used as a measure to reduce the occurrences of wildfires. In the particular case of Serra da Cabreira forest, due to extremely difficulties in operational field work, the prescribed (or controlled) burning technique is the the most common preventive action used to reduce the existing fuel load amount. This paper focuses on a Fuzzy Boolean Nets analysis of the changes in some forest soil properties, namely pH, moisture and organic matter content, after a controlled fire, and on the difficulties found during the sampling process and how they were overcome. The monitoring process was conducted during a three-month period in Anjos, Vieira do Minho, Portugal, an area located in a contact zone between a two-mica coarse-grained porphyritic granite and a biotite with plagioclase granite. The sampling sites were located in a spot dominated by quartzphyllite with quartz veins whose bedrock is partially altered and covered by slightly thick humus, which maintains low undergrowth vegetation.

Multiple Roots of Systems of Equations by Repulsion Merit Functions

In this paper we address the problem of computing multiple roots of a system of nonlinear equations through the global optimization of an appropriate merit function. The search procedure for a global minimizer of the merit function is carried out by a metaheuristic, known as harmony search, which does not require any derivative information. The multiple roots of the system are sequentially determined along several iterations of a single run, where the merit function is accordingly modified by penalty terms that aim to create repulsion areas around previously computed minimizers. A repulsion algorithm based on a multiplicative kind penalty function is proposed. Preliminary numerical experiments with a benchmark set of problems show the effectiveness of the proposed method.