Three-dimensial patchy lattice model: Ring formation and phase separation

We investigate the structural and thermodynamic properties of a model of particles with 2 patches of type A and 10 patches of type B. Particles are placed on the sites of a face centered cubic lattice with the patches oriented along the nearest neighbor directions. The competition between the self- assembly of chains, rings, and networks on the phase diagram is investigated by carrying out a systematic investigation of this class of models, using an extension ofWertheim's theory for associating fluids and Monte Carlo numerical simulations. We varied the ratio r epsilon(AB)/epsilon(AA) of the interaction between patches A and B, epsilon(AB), and between A patches, epsilon(AA) (epsilon(BB) is set to theta) as well as the relative position of the A patches, i.e., the angle. between the (lattice) directions of the A patches. We found that both r and theta (60 degrees, 90 degrees, or 120 degrees) have a profound effect on the phase diagram. In the empty fluid regime (r < 1/2) the phase diagram is reentrant with a closed miscibility loop. The region around the lower critical point exhibits unusual structural and thermodynamic behavior determined by the presence of relatively short rings. The agreement between the results of theory and simulation is excellent for theta = 120 degrees but deteriorates as. decreases, revealing the need for new theoretical approaches to describe the structure and thermodynamics of systems dominated by small rings. (C) 2014 AIP Publishing LLC.

Equilibrium distributions of discrete non-autonomous graphs

We introduce the notions of equilibrium distribution and time of convergence in discrete non-autonomous graphs. Under some conditions we give an estimate to the convergence time to the equilibrium distribution using the second largest eigenvalue of some matrices associated with the system.

On semigroups of endomorphisms of a chain with restricted range

Let X be a finite or infinite chain and let be the monoid of all endomorphisms of X. In this paper, we describe the largest regular subsemigroup of and Green's relations on. In fact, more generally, if Y is a nonempty subset of X and is the subsemigroup of of all elements with range contained in Y, we characterize the largest regular subsemigroup of and Green's relations on. Moreover for finite chains, we determine when two semigroups of the type are isomorphic and calculate their ranks.

Topological entropy of catalytic sets: Hypercycles revisited

The dynamics of catalytic networks have been widely studied over the last decades because of their implications in several fields like prebiotic evolution, virology, neural networks, immunology or ecology. One of the most studied mathematical bodies for catalytic networks was initially formulated in the context of prebiotic evolution, by means of the hypercycle theory. The hypercycle is a set of self-replicating species able to catalyze other replicator species within a cyclic architecture. Hypercyclic organization might arise from a quasispecies as a way to increase the informational containt surpassing the so-called error threshold. The catalytic coupling between replicators makes all the species to behave like a single and coherent evolutionary multimolecular unit. The inherent nonlinearities of catalytic interactions are responsible for the emergence of several types of dynamics, among them, chaos. In this article we begin with a brief review of the hypercycle theory focusing on its evolutionary implications as well as on different dynamics associated to different types of small catalytic networks. Then we study the properties of chaotic hypercycles with error-prone replication with symbolic dynamics theory, characterizing, by means of the theory of topological Markov chains, the topological entropy and the periods of the orbits of unimodal-like iterated maps obtained from the strange attractor. We will focus our study on some key parameters responsible for the structure of the catalytic network: mutation rates, autocatalytic and cross-catalytic interactions.

Integrating protein structural information

Dissertação apresentada para obtenção de Grau de Doutor em Bioquímica,Bioquímica Estrutural, pela Universidade Nova de Lisboa, Faculdade de Ciências e Tecnologia

Síntese de um novo polímero conjugado e reticulável e sua aplicação em células fotovoltaicas

Trabalho Final de Mestrado para obtenção do Grau de Mestre em Engenharia Química e Biológica

El paisaje del área fuente cenozoica, evolución e implicaciones; correlación con el registro sedimentario de las cuencas

Erosion surfaces are the main geomorphological features of the Hesperian Massif. However, three other physiographic elements define the present state of the landscape. Such are big mountain blocks with polygonal borders building at great scale mountain chains, some more modest ridges following hercynian structural trends, and finally the strong incision of the fluvial net. On the other hand, paleoalterations and associated sediments are the only available ways for relief correlation and interpretation. It consists of a triple relationship giving good results when the regional stratigraphy is well known. Tectonic massifs, differential relief sand incisions are originated by geotectonic alpine disturbances during the Tertiary. The three events are consecutive in time with overlapping lapses which the prior and following element: differencial reliefs as a mesozoic heritage occur first, afterwards morphostructural blocks responding directly to the alpine deformation, and finally the fluvial incision as a delayed answer to the preceding morphostructural changes. The relationship relief sedimentation confirms widely this idea, since an association exists between a siderolitic Cretaceous-lower Paleogene and the differential reliefs, between arkoses from the upper Paleogene and the tectonic morphostructural blocks and between the Neogene Series Ocres and the terraces.

Solution-Processable Donor-Acceptor-Donor Oligomers with Cross-Linkable Functionality

Electron-acceptor units, combined with bithiophene substituted with flexible chains end-functionalized with cross-linkable moieties, provide soluble donor-acceptor-donor (DAD) it-conjugated oligomer-type molecules with cross-linking ability and broad absorption in the visible spectrum. A study on the cross-linking conditions of the new oligomers to yield insoluble polymer networks is presented, including conditions for obtaining polymer films over poly(3,4-ethylenedioxythiophene):polystyrene sulfonate-covered substrates. The combination of the DAD molecular design and cross-linking functionality opens prospects for applications in solution-processed small-molecule solar cells with morphologically-stable organic layers.

Da embalagem à confiança: viagem ao maravilhoso mundo das marcas próprias

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

Algorithms and methodologies for decision support in energy efficiency on buildings

Dissertação apresentada na faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa para a obtenção do grau de Mestre em Engenharia Electrotécnica e de Computadores

Low temperature structural transitions in dipolar hard spheres: the influence on magnetic properties

We investigate the structural chain-to-ring transition at low temperature in a gas of dipolar hard spheres (DRS). Due to the weakening of entropic contribution, ring formation becomes noticeable when the effective dipole-dipole magnetic interaction increases, It results in the redistribution of particles from usually observed flexible chains into flexible rings. The concentration (rho) of DI-IS plays a crucial part in this transition: at a very low rho only chains and rings are observed, whereas even a slight increase of the volume fraction leads to the formation of branched or defect structures. As a result, the fraction of DHS aggregated in defect-free rings turns out to be a non-monotonic function of rho. The average ring size is found to be a slower increasing function of rho when compared Lo that of chains. Both theory and computer simulations confirm the dramatic influence of the ring formation on the rho-dependence of the initial magnetic susceptibility (chi) when the temperature decreases. The rings clue to their zero total dipole moment are irresponsive to a weak magnetic field and drive to the strong decrease of the initial magnetic susceptibility. (C) 2014 Elsevier B.V. All rights reserved.

Temperature-induced structural transitions in self-assembling magnetic nanocolloids

With the help of a unique combination of density functional theory and computer simulations, we discover two possible scenarios, depending on concentration, for the hierarchical self-assembly of magnetic nanoparticles on cooling. We show that typically considered low temperature clusters, i.e. defect-free chains and rings, merge into more complex branched structures through only three types of defects: four-way X junctions, three-way Y junctions and two-way Z junctions. Our accurate calculations reveal the predominance of weakly magnetically responsive rings cross-linked by X defects at the lowest temperatures. We thus provide a strategy to fine-tune magnetic and thermodynamic responses of magnetic nanocolloids to be used in medical and microfluidics applications.

The need of performance indicators for collaborative business ecosystems

During last decades there has been a trend to build collaboration platforms as enablers for groups of enterprises to jointly provide integrated services and products. As a result, the notion of business ecosystem is getting wider acceptance. However, a critical issue that is still open, despite some efforts in this area, is the identification of adequate performance indicators to measure and motivate sustainable collaboration. This work-in-progress addresses this concern, briefly presenting the state of the art of relevant contributing areas such as, collaborative networks, business ecosystems, enterprise performance indicators, social networks analysis, and supply chains. Complementarily, through an assessment of current gaps, the research challenges are identified and an approach for further development is proposed.

Uma abordagem à incorporação de lenhinosulfonatos e materiais reciclados em misturas de SBR para produção sustentável de solas

Mestrado em Engenharia Química - Ramo Otimização Energética na Indústria Química

Group decision making for selection of an information system in a business context

The main objective of this work is to report on the development of a multi-criteria methodology to support the assessment and selection of an Information System (IS) framework in a business context. The objective is to select a technological partner that provides the engine to be the basis for the development of a customized application for shrinkage reduction on the supply chains management. Furthermore, the proposed methodology di ers from most of the ones previously proposed in the sense that 1) it provides the decision makers with a set of pre-defined criteria along with their description and suggestions on how to measure them and 2)it uses a continuous scale with two reference levels and thus no normalization of the valuations is required. The methodology here proposed is has been designed to be easy to understand and use, without a specific support of a decision making analyst.