QSAR modeling of antitubercular activity of diverse organic compounds

Tuberculosis (TB) is a worldwide infectious disease that has shown over time extremely high mortality levels. The urgent need to develop new antitubercular drugs is due to the increasing rate of appearance of multi-drug resistant strains to the commonly used drugs, and the longer durations of therapy and recovery, particularly in immuno-compromised patients. The major goal of the present study is the exploration of data from different families of compounds through the use of a variety of machine learning techniques so that robust QSAR-based models can be developed to further guide in the quest for new potent anti-TB compounds. Eight QSAR models were built using various types of descriptors (from ADRIANA.Code and Dragon software) with two publicly available structurally diverse data sets, including recent data deposited in PubChem. QSAR methodologies used Random Forests and Associative Neural Networks. Predictions for the external evaluation sets obtained accuracies in the range of 0.76-0.88 (for active/inactive classifications) and Q(2)=0.66-0.89 for regressions. Models developed in this study can be used to estimate the anti-TB activity of drug candidates at early stages of drug development (C) 2011 Elsevier B.V. All rights reserved.

Re-entrant phase behaviour of network fluids: A patchy particle model with temperature-dependent valence

We study a model consisting of particles with dissimilar bonding sites ("patches"), which exhibits self-assembly into chains connected by Y-junctions, and investigate its phase behaviour by both simulations and theory. We show that, as the energy cost epsilon(j) of forming Y-junctions increases, the extent of the liquid-vapour coexistence region at lower temperatures and densities is reduced. The phase diagram thus acquires a characteristic "pinched" shape in which the liquid branch density decreases as the temperature is lowered. To our knowledge, this is the first model in which the predicted topological phase transition between a fluid composed of short chains and a fluid rich in Y-junctions is actually observed. Above a certain threshold for epsilon(j), condensation ceases to exist because the entropy gain of forming Y-junctions can no longer offset their energy cost. We also show that the properties of these phase diagrams can be understood in terms of a temperature-dependent effective valence of the patchy particles. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3605703]

Reentrant Phase Diagram of Network Fluids

We introduce a microscopic model for particles with dissimilar patches which displays an unconventional "pinched'' phase diagram, similar to the one predicted by Tlusty and Safran in the context of dipolar fluids [Science 290, 1328 (2000)]. The model-based on two types of patch interactions, which account, respectively, for chaining and branching of the self-assembled networks-is studied both numerically via Monte Carlo simulations and theoretically via first-order perturbation theory. The dense phase is rich in junctions, while the less-dense phase is rich in chain ends. The model provides a reference system for a deep understanding of the competition between condensation and self-assembly into equilibrium-polymer chains.

Study of distribution network demand response events in the Portuguese system

In competitive electricity markets with deep concerns for the efficiency level, demand response programs gain considerable significance. As demand response levels have decreased after the introduction of competition in the power industry, new approaches are required to take full advantage of demand response opportunities. Grid operators and utilities are taking new initiatives, recognizing the value of demand response for grid reliability and for the enhancement of organized spot markets’ efficiency. This paper proposes a methodology for the selection of the consumers that participate in an event, which is the responsibility of the Portuguese transmission network operator. The proposed method is intended to be applied in the interruptibility service implemented in Portugal, in convergence with Spain, in the context of the Iberian electricity market. This method is based on the calculation of locational marginal prices (LMP) which are used to support the decision concerning the consumers to be schedule for participation. The proposed method has been computationally implemented and its application is illustrated in this paper using a 937 bus distribution network with more than 20,000 consumers.

Dynamic artificial neural network for electricity market prices forecast

This paper presents an artificial neural network applied to the forecasting of electricity market prices, with the special feature of being dynamic. The dynamism is verified at two different levels. The first level is characterized as a re-training of the network in every iteration, so that the artificial neural network can able to consider the most recent data at all times, and constantly adapt itself to the most recent happenings. The second level considers the adaptation of the neural network’s execution time depending on the circumstances of its use. The execution time adaptation is performed through the automatic adjustment of the amount of data considered for training the network. This is an advantageous and indispensable feature for this neural network’s integration in ALBidS (Adaptive Learning strategic Bidding System), a multi-agent system that has the purpose of providing decision support to the market negotiating players of MASCEM (Multi-Agent Simulator of Competitive Electricity Markets).

Maximum penetration of microgeneration photovoltaic panels in distribution network

In smart grids context, the distributed generation units based in renewable resources, play an important rule. The photovoltaic solar units are a technology in evolution and their prices decrease significantly in recent years due to the high penetration of this technology in the low voltage and medium voltage networks supported by governmental policies and incentives. This paper proposes a methodology to determine the maximum penetration of photovoltaic units in a distribution network. The paper presents a case study, with four different scenarios, that considers a 32-bus medium voltage distribution network and the inclusion storage units.

Day-ahead resource scheduling in smart grids considering Vehicle-to-Grid and network constraints

Energy resource scheduling becomes increasingly important, as the use of distributed resources is intensified and massive gridable vehicle use is envisaged. The present paper proposes a methodology for dayahead energy resource scheduling for smart grids considering the intensive use of distributed generation and of gridable vehicles, usually referred as Vehicle- o-Grid (V2G). This method considers that the energy resources are managed by a Virtual Power Player (VPP) which established contracts with V2G owners. It takes into account these contracts, the user´s requirements subjected to the VPP, and several discharge price steps. Full AC power flow calculation included in the model allows taking into account network constraints. The influence of the successive day requirements on the day-ahead optimal solution is discussed and considered in the proposed model. A case study with a 33 bus distribution network and V2G is used to illustrate the good performance of the proposed method.

Optimal location of gas supply units in natural gas system network

Natural gas industry has been confronted with big challenges: great growth in demand, investments on new GSUs – gas supply units, and efficient technical system management. The right number of GSUs, their best location on networks and the optimal allocation to loads is a decision problem that can be formulated as a combinatorial programming problem, with the objective of minimizing system expenses. Our emphasis is on the formulation, interpretation and development of a solution algorithm that will analyze the trade-off between infrastructure investment expenditure and operating system costs. The location model was applied to a 12 node natural gas network, and its effectiveness was tested in five different operating scenarios.

Hybrid fuzzy Monte Carlo and logic programming model for distribution network reconfiguration in the presence of outages

This paper presents a methodology for distribution networks reconfiguration in outage presence in order to choose the reconfiguration that presents the lower power losses. The methodology is based on statistical failure and repair data of the distribution power system components and uses fuzzy-probabilistic modelling for system component outage parameters. Fuzzy membership functions of system component outage parameters are obtained by statistical records. A hybrid method of fuzzy set and Monte Carlo simulation based on the fuzzy-probabilistic models allows catching both randomness and fuzziness of component outage parameters. Once obtained the system states by Monte Carlo simulation, a logical programming algorithm is applied to get all possible reconfigurations for every system state. In order to evaluate the line flows and bus voltages and to identify if there is any overloading, and/or voltage violation a distribution power flow has been applied to select the feasible reconfiguration with lower power losses. To illustrate the application of the proposed methodology to a practical case, the paper includes a case study that considers a real distribution network.

A utilização da plataforma Educast@fccn, como ferramenta de gravação de aulas no ambiente de e-learning português

Dissertação apresentada à Escola Superior de Comunicação Social como parte dos requisitos para obtenção de grau de mestre em Audiovisual e Multimédia.

Estudo da percepção dos problemas de usabilidade de um software relacionados com o desempenho dos processos cognitivos

Dissertação apresentada à Escola Superior de Comunicação Social como parte dos requisitos para obtenção de grau de mestre em Audiovisual e Multimédia.

Study on influence of the new CoDeSys V3.0 on the existing CoDeSys discipline of the Mind8 Engineering Center

CoDeSys "Controller Development Systems" is a development environment for programming in the area of automation controllers. It is an open source solution completely in line with the international industrial standard IEC 61131-3. All five programming languages for application programming as defined in IEC 61131-3 are available in the development environment. These features give professionals greater flexibility with regard to programming and allow control engineers have the ability to program for many different applications in the languages in which they feel most comfortable. Over 200 manufacturers of devices from different industrial sectors offer intelligent automation devices with a CoDeSys programming interface. In 2006, version 3 was released with new updates and tools. One of the great innovations of the new version of CoDeSys is object oriented programming. Object oriented programming (OOP) offers great advantages to the user for example when wanting to reuse existing parts of the application or when working on one application with several developers. For this reuse can be prepared a source code with several well known parts and this is automatically generated where necessary in a project, users can improve then the time/cost/quality management. Until now in version 2 it was necessary to have hardware interface called “Eni-Server” to have access to the generated XML code. Another of the novelties of the new version is a tool called Export PLCopenXML. This tool makes it possible to export the open XML code without the need of specific hardware. This type of code has own requisites to be able to comply with the standard described above. With XML code and with the knowledge how it works it is possible to do component-oriented development of machines with modular programming in an easy way. Eplan Engineering Center (EEC) is a software tool developed by Mind8 GmbH & Co. KG that allows configuring and generating automation projects. Therefore it uses modules of PLC code. The EEC already has a library to generate code for CoDeSys version 2. For version 3 and the constant innovation of drivers by manufacturers, it is necessary to implement a new library in this software. Therefore it is important to study the XML export to be then able to design any type of machine. The purpose of this master thesis is to study the new version of the CoDeSys XML taking into account all aspects and impact on the existing CoDeSys V2 models and libraries in the company Harro Höfliger Verpackungsmaschinen GmbH. For achieve this goal a small sample named “Traffic light” in CoDeSys version 2 will be done and then, using the tools of the new version it there will be a project with version 3 and also the EEC implementation for the automatically generated code.

Logic programming and fuzzy Monte Carlo for distribution network reconfiguration

This paper present a methodology to choose the distribution networks reconfiguration that presents the lower power losses. The proposed methodology is based on statistical failure and repair data of the distribution power system components and uses fuzzy-probabilistic modeling for system component outage parameters. The proposed hybrid method using fuzzy sets and Monte Carlo simulation based on the fuzzyprobabilistic models allows catching both randomness and fuzziness of component outage parameters. A logic programming algorithm is applied, once obtained the system states by Monte Carlo Simulation, to get all possible reconfigurations for each system state. To evaluate the line flows and bus voltages and to identify if there is any overloading, and/or voltage violation an AC load flow has been applied to select the feasible reconfiguration with lower power losses. To illustrate the application of the proposed methodology, the paper includes a case study that considers a 115 buses distribution network.

Caminhamento fotogramétrico com arranjo triangular de câmaras fotográficas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Nodal price simulation in competitive electricity markets

Locational Marginal Prices (LMP) are important pricing signals for the participants of competitive electricity markets, as the effects of transmission losses and binding constraints are embedded in LMPs [1],[2]. This paper presents a software tool that evaluates the nodal marginal prices considering losses and congestion. The initial dispatch is based on all the electricity transactions negotiated in the pool and in bilateral contracts. It must be checked if the proposed initial dispatch leads to congestion problems; if a congestion situation is detected, it must be solved. An AC power flow is used to verify if there are congestion situations in the initial dispatch. Whenever congestion situations are detected, they are solved and a feasible dispatch (re-dispatch) is obtained. After solving the congestion problems, the simulator evaluates LMP. The paper presents a case study based on the the 118 IEEE bus test network.