An online data access prediction and optimization approach for distributed systems

Current scientific applications have been producing large amounts of data. The processing, handling and analysis of such data require large-scale computing infrastructures such as clusters and grids. In this area, studies aim at improving the performance of data-intensive applications by optimizing data accesses. In order to achieve this goal, distributed storage systems have been considering techniques of data replication, migration, distribution, and access parallelism. However, the main drawback of those studies is that they do not take into account application behavior to perform data access optimization. This limitation motivated this paper which applies strategies to support the online prediction of application behavior in order to optimize data access operations on distributed systems, without requiring any information on past executions. In order to accomplish such a goal, this approach organizes application behaviors as time series and, then, analyzes and classifies those series according to their properties. By knowing properties, the approach selects modeling techniques to represent series and perform predictions, which are, later on, used to optimize data access operations. This new approach was implemented and evaluated using the OptorSim simulator, sponsored by the LHC-CERN project and widely employed by the scientific community. Experiments confirm this new approach reduces application execution time in about 50 percent, specially when handling large amounts of data.

Platinum-Based Nanoalloys PtnTM55-n (TM=Co, Rh, Au): A Density Functional Theory Investigation

Structural and electronic properties of the PtnTM55-n (TM = Co, Rh, Au) nanoalloys are investigated using density functional theory within the generalized gradient approximation and employing the all-electron projected augmented wave method. For TM = Co and Rh, the excess energy, which measures the relative energy stability of the nanoalloys, is negative for all Pt compositions. We found that the excess energy has similar values for a wide range of Pt compositions, i.e., n = 20-42 and n = 28-42 for Co and Rh, respectively, with the core shell icosahedron-like configuration (n = 42) being slightly more stable for both Co and Rh systems because of the larger release of the strain energy due to the smaller atomic size of the Co and Rh atoms. For TM = Au, the excess energy is positive for all compositions, except for n = 13, which is energetically favorable due to the formation of the core-shell structure (Pt in the core and Au atoms at the surface). Thus, our calculations confirm that the formation of core-shell structures plays an important role to increase the stability of nanoalloys. The center of gravity of the occupied d-states changes almost linearly as a function of the Pt composition, and hence, based on the d-band model, the magnitude of the adsorption energy of an adsorbate can be tuned by changing the Pt composition. The magnetic moments of PtnCo55-n decrease almost linearly as a function of the Pt composition; however, the same does not hold for PtRh and PtAu. We found an enhancement of the magnetic moments of PtRh by a few times by increasing Pt composition, which we explain by the compression effects induced by the large size of the Pt atoms compared with the Rh atoms.

Study of the Influence of Localized Vibrational Modes in Charge Transport Properties at Nanoscale Systems.

In molecular and atomic devices the interaction between electrons and ionic vibrations has an important role in electronic transport. The electron-phonon coupling can cause the loss of the electron's phase coherence, the opening of new conductance channels and the suppression of purely elastic ones. From the technological viewpoint phonons might restrict the efficiency of electronic devices by energy dissipation, causing heating, power loss and instability. The state of the art in electron transport calculations consists in combining ab initio calculations via Density Functional Theory (DFT) with Non-Equilibrium Green's Function formalism (NEGF). In order to include electron-phonon interactions, one needs in principle to include a self-energy scattering term in the open system Hamiltonian which takes into account the effect of the phonons over the electrons and vice versa. Nevertheless this term could be obtained approximately by perturbative methods. In the First Born Approximation one considers only the first order terms of the electronic Green's function expansion. In the Self-Consistent Born Approximation, the interaction self-energy is calculated with the perturbed electronic Green's function in a self-consistent way. In this work we describe how to incorporate the electron-phonon interaction to the SMEAGOL program (Spin and Molecular Electronics in Atomically Generated Orbital Landscapes), an ab initio code for electronic transport based on the combination of DFT + NEGF. This provides a tool for calculating the transport properties of materials' specific system, particularly in molecular electronics. Preliminary results will be presented, showing the effects produced by considering the electron-phonon interaction in nanoscale devices.

The use of remote sensing imagery for monitoring recovery in the aftermath of a natural disaster: the Hurricane Katrina Case

Although Recovery is often defined as the less studied and documented phase of the Emergency Management Cycle, a wide literature is available for describing characteristics and sub-phases of this process. Previous works do not allow to gain an overall perspective because of a lack of systematic consistent monitoring of recovery utilizing advanced technologies such as remote sensing and GIS technologies. Taking into consideration the key role of Remote Sensing in Response and Damage Assessment, this thesis is aimed to verify the appropriateness of such advanced monitoring techniques to detect recovery advancements over time, with close attention to the main characteristics of the study event: Hurricane Katrina storm surge. Based on multi-source, multi-sensor and multi-temporal data, the post-Katrina recovery was analysed using both a qualitative and a quantitative approach. The first phase was dedicated to the investigation of the relation between urban types, damage and recovery state, referring to geographical and technological parameters. Damage and recovery scales were proposed to review critical observations on remarkable surge- induced effects on various typologies of structures, analyzed at a per-building level. This wide-ranging investigation allowed a new understanding of the distinctive features of the recovery process. A quantitative analysis was employed to develop methodological procedures suited to recognize and monitor distribution, timing and characteristics of recovery activities in the study area. Promising results, gained by applying supervised classification algorithms to detect localization and distribution of blue tarp, have proved that this methodology may help the analyst in the detection and monitoring of recovery activities in areas that have been affected by medium damage. The study found that Mahalanobis Distance was the classifier which provided the most accurate results, in localising blue roofs with 93.7% of blue roof classified correctly and a producer accuracy of 70%. It was seen to be the classifier least sensitive to spectral signature alteration. The application of the dissimilarity textural classification to satellite imagery has demonstrated the suitability of this technique for the detection of debris distribution and for the monitoring of demolition and reconstruction activities in the study area. Linking these geographically extensive techniques with expert per-building interpretation of advanced-technology ground surveys provides a multi-faceted view of the physical recovery process. Remote sensing and GIS technologies combined to advanced ground survey approach provides extremely valuable capability in Recovery activities monitoring and may constitute a technical basis to lead aid organization and local government in the Recovery management.

Argumentation and artifacts for intelligent multi-agent systems

Reasoning under uncertainty is a human capacity that in software system is necessary and often hidden. Argumentation theory and logic make explicit non-monotonic information in order to enable automatic forms of reasoning under uncertainty. In human organization Distributed Cognition and Activity Theory explain how artifacts are fundamental in all cognitive process. Then, in this thesis we search to understand the use of cognitive artifacts in an new argumentation framework for an agent-based artificial society.

Transportation theory and planning

The aim of this research is to analyze the transport system and its subcomponents in order to highlight which are the design tools for physical and/or organizational projects related to transport supply systems. A characteristic of the transport systems is that the change of their structures can recoil on several entities, groups of entities, which constitute the community. The construction of a new infrastructure can modify both the transport service characteristic for all the user of the entire network; for example, the construction of a transportation infrastructure can change not only the transport service characteristics for the users of the entire network in which it is part of, but also it produces economical, social, and environmental effects. Therefore, the interventions or the improvements choices must be performed using a rational decision making approach. This approach requires that these choices are taken through the quantitative evaluation of the different effects caused by the different intervention plans. This approach becomes even more necessary when the decisions are taken in behalf of the community. Then, in order to understand how to develop a planning process in Transportation I will firstly analyze the transport system and the mathematical models used to describe it: these models provide us significant indicators which can be used to evaluate the effects of possible interventions. In conclusion, I will move on the topics related to the transport planning, analyzing the planning process, and the variables that have to be considered to perform a feasibility analysis or to compare different alternatives. In conclusion I will perform a preliminary analysis of a new transit system which is planned to be developed in New York City.

Reconstructing Quantum Field Theory from an Educational Perspective

The research work concerns the analysis of the foundations of Quantum Field Theory carried out from an educational perspective. The whole research has been driven by two questions: • How the concept of object changes when moving from classical to contemporary physics? • How are the concepts of field and interaction shaped and conceptualized within contemporary physics? What makes quantum field and interaction similar to and what makes them different from the classical ones? The whole work has been developed through several studies: 1. A study aimed to analyze the formal and conceptual structures characterizing the description of the continuous systems that remain invariant in the transition from classical to contemporary physics. 2. A study aimed to analyze the changes in the meanings of the concepts of field and interaction in the transition to quantum field theory. 3. A detailed study of the Klein-Gordon equation aimed at analyzing, in a case considered emblematic, some interpretative (conceptual and didactical) problems in the concept of field that the university textbooks do not address explicitly. 4. A study concerning the application of the “Discipline-Culture” Model elaborated by I. Galili to the analysis of the Klein-Gordon equation, in order to reconstruct the meanings of the equation from a cultural perspective. 5. A critical analysis, in the light of the results of the studies mentioned above, of the existing proposals for teaching basic concepts of Quantum Field Theory and particle physics at the secondary school level or in introductory physics university courses.

Neutronics analyses for fast spectrum nuclear systems and scenario studies for advanced nuclear fuel cycles

The present PhD thesis summarizes the three-years study about the neutronic investigation of a new concept nuclear reactor aiming at the optimization and the sustainable management of nuclear fuel in a possible European scenario. A new generation nuclear reactor for the nuclear reinassance is indeed desired by the actual industrialized world, both for the solution of the energetic question arising from the continuously growing energy demand together with the corresponding reduction of oil availability, and the environment question for a sustainable energy source free from Long Lived Radioisotopes and therefore geological repositories. Among the Generation IV candidate typologies, the Lead Fast Reactor concept has been pursued, being the one top rated in sustainability. The European Lead-cooled SYstem (ELSY) has been at first investigated. The neutronic analysis of the ELSY core has been performed via deterministic analysis by means of the ERANOS code, in order to retrieve a stable configuration for the overall design of the reactor. Further analyses have been carried out by means of the Monte Carlo general purpose transport code MCNP, in order to check the former one and to define an exact model of the system. An innovative system of absorbers has been conceptualized and designed for both the reactivity compensation and regulation of the core due to cycle swing, as well as for safety in order to guarantee the cold shutdown of the system in case of accident. Aiming at the sustainability of nuclear energy, the steady-state nuclear equilibrium has been investigated and generalized into the definition of the ``extended'' equilibrium state. According to this, the Adiabatic Reactor Theory has been developed, together with a New Paradigm for Nuclear Power: in order to design a reactor that does not exchange with the environment anything valuable (thus the term ``adiabatic''), in the sense of both Plutonium and Minor Actinides, it is required indeed to revert the logical design scheme of nuclear cores, starting from the definition of the equilibrium composition of the fuel and submitting to the latter the whole core design. The New Paradigm has been applied then to the core design of an Adiabatic Lead Fast Reactor complying with the ELSY overall system layout. A complete core characterization has been done in order to asses criticality and power flattening; a preliminary evaluation of the main safety parameters has been also done to verify the viability of the system. Burn up calculations have been then performed in order to investigate the operating cycle for the Adiabatic Lead Fast Reactor; the fuel performances have been therefore extracted and inserted in a more general analysis for an European scenario. The present nuclear reactors fleet has been modeled and its evolution simulated by means of the COSI code in order to investigate the materials fluxes to be managed in the European region. Different plausible scenarios have been identified to forecast the evolution of the European nuclear energy production, including the one involving the introduction of Adiabatic Lead Fast Reactors, and compared to better analyze the advantages introduced by the adoption of new concept reactors. At last, since both ELSY and the ALFR represent new concept systems based upon innovative solutions, the neutronic design of a demonstrator reactor has been carried out: such a system is intended to prove the viability of technology to be implemented in the First-of-a-Kind industrial power plant, with the aim at attesting the general strategy to use, to the largest extent. It was chosen then to base the DEMO design upon a compromise between demonstration of developed technology and testing of emerging technology in order to significantly subserve the purpose of reducing uncertainties about construction and licensing, both validating ELSY/ALFR main features and performances, and to qualify numerical codes and tools.

Computer simulations of charged systems in partially periodic geometries

This work presents algorithms for the calculation of the electrostatic interaction in partially periodic systems. The framework for these algorithms is provided by the simulation package ESPResSo, of which the author was one of the main developers. The prominent features of the program are listed and the internal structure is described. In the following, algorithms for the calculation of the Coulomb sum in three dimensionally periodic systems are described. These methods are the foundations for the algorithms for partially periodic systems presented in this work. Starting from the MMM2D method for systems with one non-periodic coordinate, the ELC method for these systems is developed. This method consists of a correction term which allows to use methods for three dimensional periodicity also for the case of two periodic coordinates. The computation time of this correction term is neglible for large numbers of particles. The performance of MMM2D and ELC are demonstrated by results from the implementations contained in ESPResSo. It is also discussed, how different dielectric constants inside and outside of the simulation box can be realized. For systems with one periodic coordinate, the MMM1D method is derived from the MMM2D method. This method is applied to the problem of the attraction of like-charged rods in the presence of counterions, and results of the strong coupling theory for the equilibrium distance of the rods at infinite counterion-coupling are checked against results from computer simulations. The degree of agreement between the simulations at finite coupling and the theory can be characterized by a single parameter gamma_RB. In the special case of T=0, one finds under certain circumstances flat configurations, in which all charges are located in the rod-rod plane. The energetically optimal configuration and its stability are determined analytically, which depends on only one parameter gamma_z, similar to gamma_RB. These findings are in good agreement with results from computer simulations.

Rheology and Fourier-transform rheology on water-based systems

The influence of shear fields on water-based systems was investigated within this thesis. The non-linear rheological behaviour of spherical and rod-like particles was examined with Fourier-Transform rheology under LAOS conditions. As a model system for spherical particles two different kinds of polystyrene dispersions, with a solid content higher than 0.3 each, were synthesised within this work. Due to the differences in polydispersity and Debye-length, differences were also found in the rheology. In the FT-rheology both kinds of dispersions showed a similar rise in the intensities of the magnitudes of the odd higher harmonics, which were predicted by a model. The in some cases additionally appearing second harmonics were not predicted. A novel method to analyse the time domain signal was developed, that splits the time domain signal up in four characteristic functions. Those characteristic functions correspond to rheological phenomena. In some cases the intensities of the Fourier components can interfere negatively. FD-virus particles were used as a rod-like model system, which already shows a highly non-linear behaviour at concentrations below 1. % wt. Predictions for the dependence of the higher harmonics from the strain amplitude described the non-linear behaviour well at large, but no so good at small strain amplitudes. Additionally the trends of the rheological behaviour could be described by a theory for rod-like particles. An existing rheo-optical set-up was enhanced by reducing the background birefringence by a factor of 20 and by increasing the time resolution by a factor of 24. Additionally a combination of FT-rheology and rheo-optics was achieved. The influence of a constant shear field on the crystallisation process of zinc oxide in the presence of a polymer was examined. The crystallites showed a reduction in length by a factor of 2. The directed addition of polymers in combination with a defined shear field can be an easy way for a defined change of the form of crystallites.

Thermal relaxation for particle systems in interaction with several bosonic heat reservoirs

The present thesis is concerned with the study of a quantum physical system composed of a small particle system (such as a spin chain) and several quantized massless boson fields (as photon gasses or phonon fields) at positive temperature. The setup serves as a simplified model for matter in interaction with thermal "radiation" from different sources. Hereby, questions concerning the dynamical and thermodynamic properties of particle-boson configurations far from thermal equilibrium are in the center of interest. We study a specific situation where the particle system is brought in contact with the boson systems (occasionally referred to as heat reservoirs) where the reservoirs are prepared close to thermal equilibrium states, each at a different temperature. We analyze the interacting time evolution of such an initial configuration and we show thermal relaxation of the system into a stationary state, i.e., we prove the existence of a time invariant state which is the unique limit state of the considered initial configurations evolving in time. As long as the reservoirs have been prepared at different temperatures, this stationary state features thermodynamic characteristics as stationary energy fluxes and a positive entropy production rate which distinguishes it from being a thermal equilibrium at any temperature. Therefore, we refer to it as non-equilibrium stationary state or simply NESS. The physical setup is phrased mathematically in the language of C*-algebras. The thesis gives an extended review of the application of operator algebraic theories to quantum statistical mechanics and introduces in detail the mathematical objects to describe matter in interaction with radiation. The C*-theory is adapted to the concrete setup. The algebraic description of the system is lifted into a Hilbert space framework. The appropriate Hilbert space representation is given by a bosonic Fock space over a suitable L2-space. The first part of the present work is concluded by the derivation of a spectral theory which connects the dynamical and thermodynamic features with spectral properties of a suitable generator, say K, of the time evolution in this Hilbert space setting. That way, the question about thermal relaxation becomes a spectral problem. The operator K is of Pauli-Fierz type. The spectral analysis of the generator K follows. This task is the core part of the work and it employs various kinds of functional analytic techniques. The operator K results from a perturbation of an operator L0 which describes the non-interacting particle-boson system. All spectral considerations are done in a perturbative regime, i.e., we assume that the strength of the coupling is sufficiently small. The extraction of dynamical features of the system from properties of K requires, in particular, the knowledge about the spectrum of K in the nearest vicinity of eigenvalues of the unperturbed operator L0. Since convergent Neumann series expansions only qualify to study the perturbed spectrum in the neighborhood of the unperturbed one on a scale of order of the coupling strength we need to apply a more refined tool, the Feshbach map. This technique allows the analysis of the spectrum on a smaller scale by transferring the analysis to a spectral subspace. The need of spectral information on arbitrary scales requires an iteration of the Feshbach map. This procedure leads to an operator-theoretic renormalization group. The reader is introduced to the Feshbach technique and the renormalization procedure based on it is discussed in full detail. Further, it is explained how the spectral information is extracted from the renormalization group flow. The present dissertation is an extension of two kinds of a recent research contribution by Jakšić and Pillet to a similar physical setup. Firstly, we consider the more delicate situation of bosonic heat reservoirs instead of fermionic ones, and secondly, the system can be studied uniformly for small reservoir temperatures. The adaption of the Feshbach map-based renormalization procedure by Bach, Chen, Fröhlich, and Sigal to concrete spectral problems in quantum statistical mechanics is a further novelty of this work.

Numerical and analytical approaches to strongly correlated electron systems

In this thesis we consider three different models for strongly correlated electrons, namely a multi-band Hubbard model as well as the spinless Falicov-Kimball model, both with a semi-elliptical density of states in the limit of infinite dimensions d, and the attractive Hubbard model on a square lattice in d=2. In the first part, we study a two-band Hubbard model with unequal bandwidths and anisotropic Hund's rule coupling (J_z-model) in the limit of infinite dimensions within the dynamical mean-field theory (DMFT). Here, the DMFT impurity problem is solved with the use of quantum Monte Carlo (QMC) simulations. Our main result is that the J_z-model describes the occurrence of an orbital-selective Mott transition (OSMT), in contrast to earlier findings. We investigate the model with a high-precision DMFT algorithm, which was developed as part of this thesis and which supplements QMC with a high-frequency expansion of the self-energy. The main advantage of this scheme is the extraordinary accuracy of the numerical solutions, which can be obtained already with moderate computational effort, so that studies of multi-orbital systems within the DMFT+QMC are strongly improved. We also found that a suitably defined Falicov-Kimball (FK) model exhibits an OSMT, revealing the close connection of the Falicov-Kimball physics to the J_z-model in the OSM phase. In the second part of this thesis we study the attractive Hubbard model in two spatial dimensions within second-order self-consistent perturbation theory. This model is considered on a square lattice at finite doping and at low temperatures. Our main result is that the predictions of first-order perturbation theory (Hartree-Fock approximation) are renormalized by a factor of the order of unity even at arbitrarily weak interaction (U->0). The renormalization factor q can be evaluated as a function of the filling n for 00, the q-factor vanishes, signaling the divergence of self-consistent perturbation theory in this limit. Thus we present the first asymptotically exact results at weak-coupling for the negative-U Hubbard model in d=2 at finite doping.

Quantum effects and dynamics in hydrogen-bonded systems: a first-principles approach to spectroscopic experiments

Computer simulations have become an important tool in physics. Especially systems in the solid state have been investigated extensively with the help of modern computational methods. This thesis focuses on the simulation of hydrogen-bonded systems, using quantum chemical methods combined with molecular dynamics (MD) simulations. MD simulations are carried out for investigating the energetics and structure of a system under conditions that include physical parameters such as temperature and pressure. Ab initio quantum chemical methods have proven to be capable of predicting spectroscopic quantities. The combination of these two features still represents a methodological challenge. Furthermore, conventional MD simulations consider the nuclei as classical particles. Not only motional effects, but also the quantum nature of the nuclei are expected to influence the properties of a molecular system. This work aims at a more realistic description of properties that are accessible via NMR experiments. With the help of the path integral formalism the quantum nature of the nuclei has been incorporated and its influence on the NMR parameters explored. The effect on both the NMR chemical shift and the Nuclear Quadrupole Coupling Constants (NQCC) is presented for intra- and intermolecular hydrogen bonds. The second part of this thesis presents the computation of electric field gradients within the Gaussian and Augmented Plane Waves (GAPW) framework, that allows for all-electron calculations in periodic systems. This recent development improves the accuracy of many calculations compared to the pseudopotential approximation, which treats the core electrons as part of an effective potential. In combination with MD simulations of water, the NMR longitudinal relaxation times for 17O and 2H have been obtained. The results show a considerable agreement with the experiment. Finally, an implementation of the calculation of the stress tensor into the quantum chemical program suite CP2K is presented. This enables MD simulations under constant pressure conditions, which is demonstrated with a series of liquid water simulations, that sheds light on the influence of the exchange-correlation functional used on the density of the simulated liquid.

The AMS-02 Experiment and the Dark Matter Search

AMS-02 is running after great scientific goals since one year and a half: a final setting up for dark matter searches has been achieved, allowing to study the so important antiparticle to particle ratios, which will probably be the first dark matter signals ever corroborated. Even if primary cosmic rays fluxes are subjected to a lot of uncertainties sources, some statements can be done and have been written down about dark matter properties: DM should be a heavy Majorana fermion or Spin 0 or 1 boson, with a mass from about 1 TeV to 10 TeV - unveiling a new TeV-ish search age - which could be able to originate antiparticle fluxes enhancements at high energies, both for positrons and antiprotons. All the observations, direct and indirect, point to these new paradigms or can be traced back to them quite easily. These enhancements perfectly fall into the research window of AMS-02, allowing the experiment to attack each today credible theory. Also an investigation of the Sommerfeld effect-associated dark boson will be possible, in terms of antiparticle to particle ratios substructures. The first great AMS-02 measurement is the positron fraction: an official paper is going to be submitted in few months, where the correct behavior of the apparatus will be reviewed and the full positron fraction rate will be analyzed up to 200 GeV. In this concern, one of the objectives of this work is to test the AMS-02 capability and versatility in doing these dark matter researches, thanks to an orbital temporal (and geomagnetic) stability. The goal has been accomplished: the experiment is very stable in time, so that the temporal error associated to the positron fraction measurement is compatible with zero, offering a beyond belief opportunity to measure CR antiparticle to particle ratios.

On the renormalization flow representation of field theory and some applications

In this thesis we discuss a representation of quantum mechanics and quantum and statistical field theory based on a functional renormalization flow equation for the one-particle-irreducible average effective action, and we employ it to get information on some specific systems.