Simulation of Smart Materials

The aim of this thesis is the elucidation of structure-properties relationship of molecular semiconductors for electronic devices. This involves the use of a comprehensive set of simulation techniques, ranging from quantum-mechanical to numerical stochastic methods, and also the development of ad-hoc computational tools. In more detail, the research activity regarded two main topics: the study of electronic properties and structural behaviour of liquid crystalline (LC) materials based on functionalised oligo(p-phenyleneethynylene) (OPE), and the investigation on the electric field effect associated to OFET operation on pentacene thin film stability. In this dissertation, a novel family of substituted OPE liquid crystals with applications in stimuli-responsive materials is presented. In more detail, simulations can not only provide evidence for the characterization of the liquid crystalline phases of different OPEs, but elucidate the role of charge transfer states in donor-acceptor LCs containing an endohedral metallofullerene moiety. Such systems can be regarded as promising candidates for organic photovoltaics. Furthermore, exciton dynamics simulations are performed as a way to obtain additional information about the degree of order in OPE columnar phases. Finally, ab initio and molecular mechanics simulations are used to investigate the influence of an applied electric field on pentacene reactivity and stability. The reaction path of pentacene thermal dimerization in the presence of an external electric field is investigated; the results can be related to the fatigue effect observed in OFETs, that show significant performance degradation even in the absence of external agents. In addition to this, the effect of the gate voltage on a pentacene monolayer are simulated, and the results are then compared to X-ray diffraction measurements performed for the first time on operating OFETs.

Modelling and analysis of networked control strategies in smart power distribution grids: development of co-simulation tools

This thesis is focused on Smart Grid applications in medium voltage distribution networks. For the development of new applications it appears useful the availability of simulation tools able to model dynamic behavior of both the power system and the communication network. Such a co-simulation environment would allow the assessment of the feasibility of using a given network technology to support communication-based Smart Grid control schemes on an existing segment of the electrical grid and to determine the range of control schemes that different communications technologies can support. For this reason, is presented a co-simulation platform that has been built by linking the Electromagnetic Transients Program Simulator (EMTP v3.0) with a Telecommunication Network Simulator (OPNET-Riverbed v18.0). The simulator is used to design and analyze a coordinate use of Distributed Energy Resources (DERs) for the voltage/var control (VVC) in distribution network. This thesis is focused control structure based on the use of phase measurement units (PMUs). In order to limit the required reinforcements of the communication infrastructures currently adopted by Distribution Network Operators (DNOs), the study is focused on leader-less MAS schemes that do not assign special coordinating rules to specific agents. Leader-less MAS are expected to produce more uniform communication traffic than centralized approaches that include a moderator agent. Moreover, leader-less MAS are expected to be less affected by limitations and constraint of some communication links. The developed co-simulator has allowed the definition of specific countermeasures against the limitations of the communication network, with particular reference to the latency and loss and information, for both the case of wired and wireless communication networks. Moreover, the co-simulation platform has bee also coupled with a mobility simulator in order to study specific countermeasures against the negative effects on the medium voltage/current distribution network caused by the concurrent connection of electric vehicles.

On the Insurmountable Size of Truss-like Structures

Galileo postulated the existence of an insurmountable size for stone columns bearing a useful load as the size for which the structure is only able to resist its self-weight. Herein a method for the determination of the unsurmountable size for truss-like structures is shown, given the form of these structures and the ratio between the allowable stress and the specific weight of the material (the material structural scope). Three types of bars are considered: straight bars, with solid and hollow rectangular cross-section, and catenary bars with circular cross-section —a limit and theoretical case for estimating a meaningful upper bound of the structural scope—. An approximate rule to estimate the structural efficiency —here named GA rule— is shown, and is compared with numerical solutions using the proposed method.

Experience and lessons learnt from the SMART 2013 Benchmark

The French CEA, together with EDF and the IAEA, recently organised an international benchmark to evaluate the ability to model the mechanical behaviour of a typical nuclear reinforced concrete structure subjected to seismic demands. The participants were provided with descriptions of the structure and the testing campaign; they had to propose the numerical model and the material laws for the concrete (stage #1). A mesh of beam and shell elements was generated; for modelling the concrete a damaged plasticity model was used, but a smeared crack model was also investigated. Some of the initial experimental results, with the mock-up remaining in the elastic range, were provided to the participants for calibrating their models (stage #2). Predictions had to be produced in terms of eigen-frequencies and motion time histories. The calculated frequencies reproduced reasonably the experimental ones; the time histories, calculated by modal response analysis, also reproduced adequately the observed amplifications. The participants were then expected to predict the structural response under strong ground motions (stage #3), which increased progressively up to a history recorded during the 1994 Northridge earthquake, followed by an aftershock. These results were produced using an explicit solver and a damaged plasticity model for the concrete, although an implicit solver with a smeared crack model was also investigated. The paper presents the conclusions of the pre-test exercise, as well as some observations from additional simulations conducted after the experimental results were made available.

Moderate increase in histone acetylation activates the mouse mammary tumor virus promoter and remodels its nucleosome structure.

The mouse mammary tumor virus (MMTV) promoter is regulated by steroid hormones through a hormone-responsive region that is organized in a positioned nucleosome. Hormone induction leads to a structural change of this nucleosome which makes its DNA more sensitive to cleavage by DNase I and enables simultaneous binding of all relevant transcription factors. In cells carrying either episomal or chromosomally integrated MMTV promoters, moderate acetylation of core histones, generated by treatment with low concentrations of the histone deacetylase inhibitors sodium butyrate or trichostatin A, enhances transcription from the MMTV promoter in the absence of hormone and potentiates transactivation by either glucocorticoids or progestins. At higher concentrations, histone deacetylase inhibitors reduce basal and hormone induced MMTV transcription. Inducing inhibitor concentrations lead to the same type of nucleosomal DNase I hypersensitivity as hormone treatment, suggesting that moderate acetylation of core histone activates the MMTV promoter by mechanisms involving chromatin remodeling similar to that generated by the inducing hormones.

Casual but Smart: The Court’s new clothes in the Area of Freedom Security and Justice (AFSJ) after the Lisbon Treaty. Research Papers in Law, 2/2008

Introduction. Unintended as it was, the European Court of Justice (ECJ, the Court, the Court of the EU) has played an extremely important role in the construction of the Area of Freedom Security and Justice (AFSJ). The AFSJ was set up by the Treaty of Amsterdam in 1997 and only entered into force in May 1999. The fact that this is a new field of EU competence, poses afresh all the fundamental questions – both political and legal – triggered by European integration, namely in terms of: a) distribution of powers between the Union and its Member States, b) attribution of competences between the various EU Institutions, c) direct effect and supremacy of EU rules, d) scope of competence of the ECJ, and e) extent of the protection given to fundamental rights. The above questions have prompted judicial solutions which take into account both the extremely sensible fields of law upon which the AFSJ is anchored, and the EU’s highly inconvenient three-pillar institutional framework.1 The ECJ is the body whose institutional role is to benefit most from this upcoming ‘depilarisation’, possibly more than that of the European Parliament. This structure is on the verge of being abandoned, provided the Treaty of Lisbon enters into force.2 However spectacular this formal boost of the Court’s competence, the changes in real terms are not going to be that dramatic. This apparent contradiction is explained, to a large extent, by the fact that the Court has in many ways ‘provoked’, or even ‘anticipated’, the depilarisation of its own jurisdictional role, already under the existing three-pillar structure. Simply put, under the new – post Treaty of Lisbon – regime, the Court will have full jurisdiction over all AFSJ matters, as those are going to be fully integrated in what is now the first pillar. Some limitations will continue to apply, however, while a special AFSJ procedure will be institutionalised. Indeed, if we look into the new Treaty we may identify general modifications to the Court’s structure and jurisdiction affecting the AFSJ (section 2), modifications in the field of the AFSJ stemming from the abolition of the pillar structure (section 3) and, finally, some rules specifically applicable to the AFSJ (section 4).

Structure property relationships in polymer nanocomposite

The addition of small quantities (similar to 5 wt pct) layered silicates into polymer materials has the potential to greatly increase the modulus without adversely affecting the toughness or processability of the composite. The effect of microstructural features in the polymer nanocomposite and their possible effects on the mechanical properties with particular reference to linear low density polyethylene (LLDPE)/montmorillonite nanocomposites was discussed.

Efficient Multi-hop Broadcast Data Dissemination in IoT and Smart Cities

Internet of Things (IoT) can be defined as a “network of networks” composed by billions of uniquely identified physical Smart Objects (SO), organized in an Internet-like structure. Smart Objects can be items equipped with sensors, consumer devices (e.g., smartphones, tablets, or wearable devices), and enterprise assets that are connected both to the Internet and to each others. The birth of the IoT, with its communications paradigms, can be considered as an enabling factor for the creation of the so-called Smart Cities. A Smart City uses Information and Communication Technologies (ICT) to enhance quality, performance and interactivity of urban services, ranging from traffic management and pollution monitoring to government services and energy management. This thesis is focused on multi-hop data dissemination within IoT and Smart Cities scenarios. The proposed multi-hop techniques, mostly based on probabilistic forwarding, have been used for different purposes: from the improvement of the performance of unicast protocols for Wireless Sensor Networks (WSNs) to the efficient data dissemination within Vehicular Ad-hoc NETworks (VANETs).

Smart microsystems for cell manipulations

This thesis documents the design, manufacture and testing of a passive and non-invasive micro-scale planar particle-from-fluid filter for segregating cell types from a homogeneous suspension. The microfluidics system can be used to separate spermatogenic cells from testis biopsy samples, providing a mechanism for filtrate retrieval for assisted reproduction therapy. The system can also be used for point-of-service diagnostics applications for hospitals, lab-on-a-chip pre-processing and field applications such as clinical testing in the third world. Various design concepts are developed and manufactured, and are assessed based on etched structure morphology, robustness to variations in the manufacturing process, and design impacts on fluid flow and particle separation characteristics. Segregation was measured using image processing algorithms that demonstrate efficiency is more than 55% for 1 µl volumes at populations exceeding 1 x 107. the technique supports a significant reduction in time over conventional processing, in the separation and identification of particle groups, offering a potential reduction in the associated cost of the targeted procedure. The thesis has developed a model of quasi-steady wetting flow within the micro channel and identifies the forces across the system during post-wetting equalisation. The model and its underlying assumptions are validated empirically in microfabricated test structures through a novel Micro-Particle Image Velocimetry technique. The prototype devices do not require ancillary equipment nor additional filtration media, and therefore offer fewer opportunities for sample contamination over conventional processing methods. The devices are disposable with minimal reagent volumes and process waste. Optimal processing parameters and production methods are identified with any improvements that could be made to enhance their performance in a number of identified potential applications.

The combination of smart hydrogels and fibre optic sensor technology for analyte detection

The subject of investigation of the present research is the use of smart hydrogels with fibre optic sensor technology. The aim was to develop a costeffective sensor platform for the detection of water in hydrocarbon media, and of dissolved inorganic analytes, namely potassium, calcium and aluminium. The fibre optic sensors in this work depend upon the use of hydrogels to either entrap chemotropic agents or to respond to external environmental changes, by changing their inherent properties, such as refractive index (RI). A review of current fibre optic technology for sensing outlined that the main principles utilised are either the measurement of signal loss or a change in wavelength of the light transmitted through the system. The signal loss principle relies on changing the conditions required for total internal reflection to occur. Hydrogels are cross-linked polymer networks that swell but do not dissolve in aqueous environments. Smart hydrogels are synthetic materials that exhibit additional properties to those inherent in their structure. In order to control the non-inherent properties, the hydrogels were fabricated with the addition of chemotropic agents. For the detection of water, hydrogels of low refractive index were synthesized using fluorinated monomers. Sulfonated monomers were used for their extreme hydrophilicity as a means of water sensing through an RI change. To enhance the sensing capability of the hydrogel, chemotropic agents, such as pH indicators and cobalt salts, were used. The system comprises of the smart hydrogel coated onto an exposed section of the fibre optic core, connected to the interrogation system measuring the difference in the signal. Information obtained was analysed using a purpose designed software. The developed sensor platform showed that an increase in the target species caused an increase in the signal lost from the sensor system, allowing for a detection of the target species. The system has potential applications in areas such as clinical point of care, water detection in fuels and the detection of dissolved ions in the water industry.

Optimizing the radiation pattern of smart antennas using genetic algorithms

This work is directed towards optimizing the radiation pattern of smart antennas using genetic algorithms. The structure of the smart antennas based on Space Division Multiple Access (SDMA) is proposed. It is composed of adaptive antennas, each of which has adjustable weight elements for amplitudes and phases of signals. The corresponding radiation pattern formula available for the utilization of numerical optimization techniques is deduced. Genetic algorithms are applied to search the best phase-amplitude weights or phase-only weights with which the optimal radiation pattern can be achieved. ^ One highlight of this work is the proposed optimal radiation pattern concept and its implementation by genetic algorithms. The results show that genetic algorithms are effective for the true Signal-Interference-Ratio (SIR) design of smart antennas. This means that not only nulls can be put in the directions of the interfering signals but also simultaneously main lobes can be formed in the directions of the desired signals. The optimal radiation pattern of a smart antenna possessing SDMA ability has been achieved. ^ The second highlight is on the weight search by genetic algorithms for the optimal radiation pattern design of antennas having more than one interfering signal. The regular criterion for determining which chromosome should be kept for the next step iteration is modified so as to improve the performance of the genetic algorithm iteration. The results show that the modified criterion can speed up and guarantee the iteration to be convergent. ^ In addition, the comparison between phase-amplitude perturbations and phase-only perturbations for the radiation pattern design of smart antennas are carried out. The effects of parameters used by the genetic algorithm on the optimal radiation pattern design are investigated. Valuable results are obtained. ^

Controle ativo de vibração em estruturas inteligentes utilizando um controlador por modos deslizantes com compensação difusa

Smart structures and systems have the main purpose to mimic living organisms, which are essentially characterized by an autoregulatory behavior. Therefore, this kind of structure has adaptive characteristics with stimulus-response mechanisms. The term adaptive structure has been used to identify structural systems that are capable of changing their geometry or physical properties with the purpose of performing a specific task. In this work, a sliding mode controller with fuzzy inference is applied for active vibration control in an SMA two-bar truss. In order to obtain a simpler controller, a polynomial model is used in the control law, while a more sophisticated version, which presents close agreement with experimental data, is applied to describe the SMA behavior of the structural elements. This system has a rich dynamic response and can easily reach a chaotic behavior even at moderate loads and frequencies. Therefore, this approach has the advantage of not only obtaining a simpler control law, but also allows its robustness be evidenced. Numerical simulations are carried out in order to demonstrate the control system performance.

Controle ativo de vibração em estruturas inteligentes utilizando um controlador por modos deslizantes com compensação difusa

Smart structures and systems have the main purpose to mimic living organisms, which are essentially characterized by an autoregulatory behavior. Therefore, this kind of structure has adaptive characteristics with stimulus-response mechanisms. The term adaptive structure has been used to identify structural systems that are capable of changing their geometry or physical properties with the purpose of performing a specific task. In this work, a sliding mode controller with fuzzy inference is applied for active vibration control in an SMA two-bar truss. In order to obtain a simpler controller, a polynomial model is used in the control law, while a more sophisticated version, which presents close agreement with experimental data, is applied to describe the SMA behavior of the structural elements. This system has a rich dynamic response and can easily reach a chaotic behavior even at moderate loads and frequencies. Therefore, this approach has the advantage of not only obtaining a simpler control law, but also allows its robustness be evidenced. Numerical simulations are carried out in order to demonstrate the control system performance.