Equilibrium self-assembly of colloids with distinct interaction sites: Thermodynamics, percolation, and cluster distribution functions

We calculate the equilibrium thermodynamic properties, percolation threshold, and cluster distribution functions for a model of associating colloids, which consists of hard spherical particles having on their surfaces three short-ranged attractive sites (sticky spots) of two different types, A and B. The thermodynamic properties are calculated using Wertheim's perturbation theory of associating fluids. This also allows us to find the onset of self-assembly, which can be quantified by the maxima of the specific heat at constant volume. The percolation threshold is derived, under the no-loop assumption, for the correlated bond model: In all cases it is two percolated phases that become identical at a critical point, when one exists. Finally, the cluster size distributions are calculated by mapping the model onto an effective model, characterized by a-state-dependent-functionality (f) over bar and unique bonding probability (p) over bar. The mapping is based on the asymptotic limit of the cluster distributions functions of the generic model and the effective parameters are defined through the requirement that the equilibrium cluster distributions of the true and effective models have the same number-averaged and weight-averaged sizes at all densities and temperatures. We also study the model numerically in the case where BB interactions are missing. In this limit, AB bonds either provide branching between A-chains (Y-junctions) if epsilon(AB)/epsilon(AA) is small, or drive the formation of a hyperbranched polymer if epsilon(AB)/epsilon(AA) is large. We find that the theoretical predictions describe quite accurately the numerical data, especially in the region where Y-junctions are present. There is fairly good agreement between theoretical and numerical results both for the thermodynamic (number of bonds and phase coexistence) and the connectivity properties of the model (cluster size distributions and percolation locus).

Simple thermodynamics of jet engines

We use the first and second laws of thermodynamics to analyze the behavior of an ideal jet engine. Simple analytical expressions for the thermal efficiency, the overall efficiency, and the reduced thrust are derived. We show that the thermal efficiency depends only on the compression ratio r and on the velocity of the aircraft. The other two performance measures depend also on the ratio of the temperature at the turbine to the inlet temperature in the engine, T-3/T-i. An analysis of these expressions shows that it is not possible to choose an optimal set of values of r and T-3/T-i that maximize both the overall efficiency and thrust. We study how irreversibilities in the compressor and the turbine decrease the overall efficiency of jet engines and show that this effect is more pronounced for smaller T-3/T-i.

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.

Open-source software in operations research in engineering teaching

ENEGI 2013: Atas do 2º Encontro Nacional de Engenharia e Gestão Industrial, Universidade de Aveiro, 17 e 18 de maio de 2013, Aveiro, Portugal.

A remote virtual experiment in mechanical engineering

Conferência: 2nd Experiment at International Conference (Exp at)- Univ Coimbra, Coimbra, Portugal - Sep 18-20, 2013

Engineering hybrid wired/wireless fieldbus networks - a case study

Advances in networking and information technologies are transforming factory-floor communication systems into a mainstream activity within industrial automation. It is now recognized that future industrial computer systems will be intimately tied to real-time computing and to communication technologies. For this vision to succeed, complex heterogeneous factory-floor communication networks (including mobile/wireless components) need to function in a predictable, flawless, efficient and interoperable way. In this paper we re-visit the issue of supporting real-time communications in hybrid wired/wireless fieldbus-based networks, bringing into it some experimental results obtained in the framework of the RFieldbus ISEP pilot.

Engineering real-time applications with WorldFIP: tools and analysis

WorldFIP is standardised as European Norm EN 50170 - General Purpose Field Communication System. Field communication systems (fieldbuses) started to be widely used as the communication support for distributed computer-controlled systems (DCCS), and are being used in all sorts of process control and manufacturing applications within different types of industries. There are several advantages in using fieldbuses as a replacement of for the traditional point-to-point links between sensors/actuators and computer-based control systems. Indeed they concern economical ones (cable savings) but, importantly, fieldbuses allow an increased decentralisation and distribution of the processing power over the field. Typically DCCS have real-time requirements that must be fulfilled. By this, we mean that process data must be transferred between network computing nodes within a maximum admissible time span. WorldFIP has very interesting mechanisms to schedule data transfers. It explicit distinguishes to types of traffic: periodic and aperiodic. In this paper we describe how WorldFIP handles these two types of traffic, and more importantly, we provide a comprehensive analysis for guaranteeing the real-time requirements of both types of traffic. A major contribution is made in the analysis of worst-case response time of aperiodic transfer requests.

The dark side of DEMMON: what is behind the scene in engineering large-scale wireless sensor networks

Most research work on WSNs has focused on protocols or on specific applications. There is a clear lack of easy/ready-to-use WSN technologies and tools for planning, implementing, testing and commissioning WSN systems in an integrated fashion. While there exists a plethora of papers about network planning and deployment methodologies, to the best of our knowledge none of them helps the designer to match coverage requirements with network performance evaluation. In this paper we aim at filling this gap by presenting an unified toolset, i.e., a framework able to provide a global picture of the system, from the network deployment planning to system test and validation. This toolset has been designed to back up the EMMON WSN system architecture for large-scale, dense, real-time embedded monitoring. It includes network deployment planning, worst-case analysis and dimensioning, protocol simulation and automatic remote programming and hardware testing tools. This toolset has been paramount to validate the system architecture through DEMMON1, the first EMMON demonstrator, i.e., a 300+ node test-bed, which is, to the best of our knowledge, the largest single-site WSN test-bed in Europe to date.

Engineering a search and rescue application with a wireless sensor network - based localization mechanism

The advent of Wireless Sensor Network (WSN) technologies is paving the way for a panoply of new ubiquitous computing applications, some of them with critical requirements. In the ART-WiSe framework, we are designing a two-tiered communication architecture for supporting real-time and reliable communications in WSNs. Within this context, we have been developing a test-bed application, for testing, validating and demonstrating our theoretical findings - a search&rescue/pursuit-evasion application. Basically, a WSN deployment is used to detect, localize and track a target robot and a station controls a rescuer/pursuer robot until it gets close enough to the target robot. This paper describes how this application was engineered, particularly focusing on the implementation of the localization mechanism.

Automatic learning for the classification of chemical reactions and in statistical thermodynamics

This Thesis describes the application of automatic learning methods for a) the classification of organic and metabolic reactions, and b) the mapping of Potential Energy Surfaces(PES). The classification of reactions was approached with two distinct methodologies: a representation of chemical reactions based on NMR data, and a representation of chemical reactions from the reaction equation based on the physico-chemical and topological features of chemical bonds. NMR-based classification of photochemical and enzymatic reactions. Photochemical and metabolic reactions were classified by Kohonen Self-Organizing Maps (Kohonen SOMs) and Random Forests (RFs) taking as input the difference between the 1H NMR spectra of the products and the reactants. The development of such a representation can be applied in automatic analysis of changes in the 1H NMR spectrum of a mixture and their interpretation in terms of the chemical reactions taking place. Examples of possible applications are the monitoring of reaction processes, evaluation of the stability of chemicals, or even the interpretation of metabonomic data. A Kohonen SOM trained with a data set of metabolic reactions catalysed by transferases was able to correctly classify 75% of an independent test set in terms of the EC number subclass. Random Forests improved the correct predictions to 79%. With photochemical reactions classified into 7 groups, an independent test set was classified with 86-93% accuracy. The data set of photochemical reactions was also used to simulate mixtures with two reactions occurring simultaneously. Kohonen SOMs and Feed-Forward Neural Networks (FFNNs) were trained to classify the reactions occurring in a mixture based on the 1H NMR spectra of the products and reactants. Kohonen SOMs allowed the correct assignment of 53-63% of the mixtures (in a test set). Counter-Propagation Neural Networks (CPNNs) gave origin to similar results. The use of supervised learning techniques allowed an improvement in the results. They were improved to 77% of correct assignments when an ensemble of ten FFNNs were used and to 80% when Random Forests were used. This study was performed with NMR data simulated from the molecular structure by the SPINUS program. In the design of one test set, simulated data was combined with experimental data. The results support the proposal of linking databases of chemical reactions to experimental or simulated NMR data for automatic classification of reactions and mixtures of reactions. Genome-scale classification of enzymatic reactions from their reaction equation. The MOLMAP descriptor relies on a Kohonen SOM that defines types of bonds on the basis of their physico-chemical and topological properties. The MOLMAP descriptor of a molecule represents the types of bonds available in that molecule. The MOLMAP descriptor of a reaction is defined as the difference between the MOLMAPs of the products and the reactants, and numerically encodes the pattern of bonds that are broken, changed, and made during a chemical reaction. The automatic perception of chemical similarities between metabolic reactions is required for a variety of applications ranging from the computer validation of classification systems, genome-scale reconstruction (or comparison) of metabolic pathways, to the classification of enzymatic mechanisms. Catalytic functions of proteins are generally described by the EC numbers that are simultaneously employed as identifiers of reactions, enzymes, and enzyme genes, thus linking metabolic and genomic information. Different methods should be available to automatically compare metabolic reactions and for the automatic assignment of EC numbers to reactions still not officially classified. In this study, the genome-scale data set of enzymatic reactions available in the KEGG database was encoded by the MOLMAP descriptors, and was submitted to Kohonen SOMs to compare the resulting map with the official EC number classification, to explore the possibility of predicting EC numbers from the reaction equation, and to assess the internal consistency of the EC classification at the class level. A general agreement with the EC classification was observed, i.e. a relationship between the similarity of MOLMAPs and the similarity of EC numbers. At the same time, MOLMAPs were able to discriminate between EC sub-subclasses. EC numbers could be assigned at the class, subclass, and sub-subclass levels with accuracies up to 92%, 80%, and 70% for independent test sets. The correspondence between chemical similarity of metabolic reactions and their MOLMAP descriptors was applied to the identification of a number of reactions mapped into the same neuron but belonging to different EC classes, which demonstrated the ability of the MOLMAP/SOM approach to verify the internal consistency of classifications in databases of metabolic reactions. RFs were also used to assign the four levels of the EC hierarchy from the reaction equation. EC numbers were correctly assigned in 95%, 90%, 85% and 86% of the cases (for independent test sets) at the class, subclass, sub-subclass and full EC number level,respectively. Experiments for the classification of reactions from the main reactants and products were performed with RFs - EC numbers were assigned at the class, subclass and sub-subclass level with accuracies of 78%, 74% and 63%, respectively. In the course of the experiments with metabolic reactions we suggested that the MOLMAP / SOM concept could be extended to the representation of other levels of metabolic information such as metabolic pathways. Following the MOLMAP idea, the pattern of neurons activated by the reactions of a metabolic pathway is a representation of the reactions involved in that pathway - a descriptor of the metabolic pathway. This reasoning enabled the comparison of different pathways, the automatic classification of pathways, and a classification of organisms based on their biochemical machinery. The three levels of classification (from bonds to metabolic pathways) allowed to map and perceive chemical similarities between metabolic pathways even for pathways of different types of metabolism and pathways that do not share similarities in terms of EC numbers. Mapping of PES by neural networks (NNs). In a first series of experiments, ensembles of Feed-Forward NNs (EnsFFNNs) and Associative Neural Networks (ASNNs) were trained to reproduce PES represented by the Lennard-Jones (LJ) analytical potential function. The accuracy of the method was assessed by comparing the results of molecular dynamics simulations (thermal, structural, and dynamic properties) obtained from the NNs-PES and from the LJ function. The results indicated that for LJ-type potentials, NNs can be trained to generate accurate PES to be used in molecular simulations. EnsFFNNs and ASNNs gave better results than single FFNNs. A remarkable ability of the NNs models to interpolate between distant curves and accurately reproduce potentials to be used in molecular simulations is shown. The purpose of the first study was to systematically analyse the accuracy of different NNs. Our main motivation, however, is reflected in the next study: the mapping of multidimensional PES by NNs to simulate, by Molecular Dynamics or Monte Carlo, the adsorption and self-assembly of solvated organic molecules on noble-metal electrodes. Indeed, for such complex and heterogeneous systems the development of suitable analytical functions that fit quantum mechanical interaction energies is a non-trivial or even impossible task. The data consisted of energy values, from Density Functional Theory (DFT) calculations, at different distances, for several molecular orientations and three electrode adsorption sites. The results indicate that NNs require a data set large enough to cover well the diversity of possible interaction sites, distances, and orientations. NNs trained with such data sets can perform equally well or even better than analytical functions. Therefore, they can be used in molecular simulations, particularly for the ethanol/Au (111) interface which is the case studied in the present Thesis. Once properly trained, the networks are able to produce, as output, any required number of energy points for accurate interpolations.

Integrating early aspects with goal-oriented requirements engineering

Dissertação apresentada na Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa para obtenção do grau de Mestre em Engenharia Informática

Engineering PROFIBUS networks with heterogeneous transmission media

A significant number of process control and factory automation systems use PROFIBUS as the underlying fieldbus communication network. The process of properly setting up a PROFIBUS network is not a straightforward task. In fact, a number of network parameters must be set for guaranteeing the required levels of timeliness and dependability. Engineering PROFIBUS networks is even more subtle when the network includes various physical segments exhibiting heterogeneous specifications, such as bus speed or frame formats, just to mention a few. In this paper we provide underlying theory and a methodology to guarantee the proper operation of such type of heterogeneous PROFIBUS networks. We additionally show how the methodology can be applied to the practical case of PROFIBUS networks containing simultaneously DP (Decentralised Periphery) and PA (Process Automation) segments, two of the most used commercial-off-the-shelf (COTS) PROFIBUS solutions. The importance of the findings is however not limited to this case. The proposed methodology can be generalised to cover other heterogeneous infrastructures. Hybrid wired/wireless solutions are just an example for which an enormous eagerness exists.

Fractional order calculus: basic concepts and engineering applications

The fractional order calculus (FOC) is as old as the integer one although up to recently its application was exclusively in mathematics. Many real systems are better described with FOC differential equations as it is a well-suited tool to analyze problems of fractal dimension, with long-term “memory” and chaotic behavior. Those characteristics have attracted the engineers' interest in the latter years, and now it is a tool used in almost every area of science. This paper introduces the fundamentals of the FOC and some applications in systems' identification, control, mechatronics, and robotics, where it is a promissory research field.

Component-based software engineering: a quantitative approach

Dissertação apresentada para a obtenção do Grau de Doutor em Informática pela Universidade Nova de Lisboa, Faculdade de Ciências e Tecnologia

Application of fractional calculus in engineering

Fractional Calculus (FC) goes back to the beginning of the theory of differential calculus. Nevertheless, the application of FC just emerged in the last two decades. It has been recognized the advantageous use of this mathematical tool in the modelling and control of many dynamical systems. Having these ideas in mind, this paper discusses a FC perspective in the study of the dynamics and control of several systems. The paper investigates the use of FC in the fields of controller tuning, legged robots, electrical systems and digital circuit synthesis.