Numerical modelling of rock masses interacting with dams: the case of Ridracoli

A three-dimensional Direct Finite Element procedure is here presented which takes into account most of the factors affecting the interaction problem of the dam-water-foundation system, whilst keeping the computational cost at a reasonable level by introducing some simplified hypotheses. A truncated domain is defined, and the dynamic behaviour of the system is treated as a wave-scattering problem where the presence of the dam perturbs an original free-field system. The rock foundation truncated boundaries are enclosed by a set of free-field one-dimensional and two-dimensional systems which transmit the effective forces to the main model and apply adsorbing viscous boundaries to ensure radiation damping. The water domain is treated as an added mass moving with the dam. A strategy is proposed to keep the viscous dampers at the boundaries unloaded during the initial phases of analysis, when the static loads are initialised, and thus avoid spurious displacements. A focus is given to the nonlinear behaviour of the rock foundation, with concentrated plasticity along the natural discontinuities of the rock mass, immersed in an otherwise linear elastic medium with Rayleigh damping. The entire procedure is implemented in the commercial software Abaqus®, whose base code is enriched with specific user subroutines when needed. All the extra coding is attached to the Thesis and tested against analytical results and simple examples. Possible rock wedge instabilities induced by intense ground motion, which are not easily investigated within a comprehensive model of the dam-water-foundation system, are treated separately with a simplified decoupled dynamic approach derived from the classical Newmark method, integrated with FE calculation of dam thrust on the wedges during the earthquake. Both the described approaches are applied to the case study of the Ridracoli arch-gravity dam (Italy) in order to investigate its seismic response to the Maximum Credible Earthquake (MCE) in a full reservoir condition.

Modelling the influence of diradical character and aggregation on conjugated molecular materials

Molecular materials are made by the assembly of specifically designed molecules to obtain bulk structures with desired solid-state properties, enabling the development of materials with tunable chemical and physical properties. These properties result from the interplay of intra-molecular constituents and weak intermolecular interactions. Thus, small changes in individual molecular and electronic structure can substantially change the properties of the material in bulk. The purpose of this dissertation is, thus, to discuss and to contribute to the structure-property relationships governing the electronic, optical and charge transport properties of organic molecular materials through theoretical and computational studies. In particular, the main focus is on the interplay of intra-molecular properties and inter-molecular interactions in organic molecular materials. In my three-years of research activity, I have focused on three major areas: 1) the investigation of isolated-molecule properties for the class of conjugated chromophores displaying diradical character which are building blocks for promising functional materials; 2) the determination of intra- and intermolecular parameters governing charge transport in molecular materials and, 3) the development and application of diabatization procedures for the analysis of exciton states in molecular aggregates. The properties of diradicaloids are extensively studied both regarding their ground state (diradical character, aromatic vs quinoidal structures, spin dynamics, etc.) and the low-lying singlet excited states including the elusive double-exciton state. The efficiency of charge transport, for specific classes of organic semiconductors (including diradicaloids), is investigated by combining the effects of intra-molecular reorganization energy, inter-molecular electronic coupling and crystal packing. Finally, protocols aimed at unravelling the nature of exciton states are introduced and applied to different molecular aggregates. The role of intermolecular interactions and charge transfer contributions in determining the exciton state character and in modulating the H- to J- aggregation is also highlighted.

Modelling, simulations and monitoring for sustainable plant and animal production systems through precision technique

Protected crop production is a modern and innovative approach to cultivating plants in a controlled environment to optimize growth, yield, and quality. This method involves using structures such as greenhouses or tunnels to create a sheltered environment. These productive solutions are characterized by a careful regulation of variables like temperature, humidity, light, and ventilation, which collectively contribute to creating an optimal microclimate for plant growth. Heating, cooling, and ventilation systems are used to maintain optimal conditions for plant growth, regardless of external weather fluctuations. Protected crop production plays a crucial role in addressing challenges posed by climate variability, population growth, and food security. Similarly, animal husbandry involves providing adequate nutrition, housing, medical care and environmental conditions to ensure animal welfare. Then, sustainability is a critical consideration in all forms of agriculture, including protected crop and animal production. Sustainability in animal production refers to the practice of producing animal products in a way that minimizes negative impacts on the environment, promotes animal welfare, and ensures the long-term viability of the industry. Then, the research activities performed during the PhD can be inserted exactly in the field of Precision Agriculture and Livestock farming. Here the focus is on the computational fluid dynamic (CFD) approach and environmental assessment applied to improve yield, resource efficiency, environmental sustainability, and cost savings. It represents a significant shift from traditional farming methods to a more technology-driven, data-driven, and environmentally conscious approach to crop and animal production. On one side, CFD is powerful and precise techniques of computer modeling and simulation of airflows and thermo-hygrometric parameters, that has been applied to optimize the growth environment of crops and the efficiency of ventilation in pig barns. On the other side, the sustainability aspect has been investigated and researched in terms of Life Cycle Assessment analyses.

Gyrokinetic modelling of plasma transport and investigation on test particle dynamics

Turbulent plasmas inside tokamaks are modeled and studied using guiding center theory, applied to charged test particles, in a Hamiltonian framework. The equations of motion for the guiding center dynamics, under the conditions of a constant and uniform magnetic field and turbulent electrostatic field are derived by averaging over the fast gyroangle, for the first and second order in the guiding center potential, using invertible changes of coordinates such as Lie transforms. The equations of motion are then made dimensionless, exploiting temporal and spatial periodicities of the model chosen for the electrostatic potential. They are implemented numerically in Python. Fast Fourier Transform and its inverse are used. Improvements to the original Python scripts are made, notably the introduction of a power-law curve fitting to account for anomalous diffusion, the possibility to integrate the equations in two steps to save computational time by removing trapped trajectories, and the implementation of multicolored stroboscopic plots to distinguish between trapped and untrapped guiding centers. The post-processing of the results is made in MATLAB. The values and ranges of the parameters chosen for the simulations are selected based on numerous simulations used as feedback tools. In particular, a recurring value for the threshold to detect trapped trajectories is evidenced. Effects of the Larmor radius, the amplitude of the guiding center potential and the intensity of its second order term are studied by analyzing their diffusive regimes, their stroboscopic plots and the shape of guiding center potentials. The main result is the identification of cases anomalous diffusion depending on the values of the parameters (mostly the Larmor radius). The transitions between diffusive regimes are identified. The presence of highways for the super-diffusive trajectories are unveiled. The influence of the charge on these transitions from diffusive to ballistic behaviors is analyzed.

The Basic Reproduction Number Obtained From Jacobian And Next Generation Matrices - A Case Study Of Dengue Transmission Modelling.

The basic reproduction number is a key parameter in mathematical modelling of transmissible diseases. From the stability analysis of the disease free equilibrium, by applying Routh-Hurwitz criteria, a threshold is obtained, which is called the basic reproduction number. However, the application of spectral radius theory on the next generation matrix provides a different expression for the basic reproduction number, that is, the square root of the previously found formula. If the spectral radius of the next generation matrix is defined as the geometric mean of partial reproduction numbers, however the product of these partial numbers is the basic reproduction number, then both methods provide the same expression. In order to show this statement, dengue transmission modelling incorporating or not the transovarian transmission is considered as a case study. Also tuberculosis transmission and sexually transmitted infection modellings are taken as further examples.

A novel polar-based human face recognition computational model

Motivated by a recently proposed biologically inspired face recognition approach, we investigated the relation between human behavior and a computational model based on Fourier-Bessel (FB) spatial patterns. We measured human recognition performance of FB filtered face images using an 8-alternative forced-choice method. Test stimuli were generated by converting the images from the spatial to the FB domain, filtering the resulting coefficients with a band-pass filter, and finally taking the inverse FB transformation of the filtered coefficients. The performance of the computational models was tested using a simulation of the psychophysical experiment. In the FB model, face images were first filtered by simulated V1- type neurons and later analyzed globally for their content of FB components. In general, there was a higher human contrast sensitivity to radially than to angularly filtered images, but both functions peaked at the 11.3-16 frequency interval. The FB-based model presented similar behavior with regard to peak position and relative sensitivity, but had a wider frequency band width and a narrower response range. The response pattern of two alternative models, based on local FB analysis and on raw luminance, strongly diverged from the human behavior patterns. These results suggest that human performance can be constrained by the type of information conveyed by polar patterns, and consequently that humans might use FB-like spatial patterns in face processing.

Computational adjustment technique for digital mammographic images based on the digitizer characteristic curve

We evaluated the performance of a novel procedure for segmenting mammograms and detecting clustered microcalcifications in two types of image sets obtained from digitization of mammograms using either a laser scanner, or a conventional ""optical"" scanner. Specific regions forming the digital mammograms were identified and selected, in which clustered microcalcifications appeared or not. A remarkable increase in image intensity was noticed in the images from the optical scanner compared with the original mammograms. A procedure based on a polynomial correction was developed to compensate the changes in the characteristic curves from the scanners, relative to the curves from the films. The processing scheme was applied to both sets, before and after the polynomial correction. The results indicated clearly the influence of the mammogram digitization on the performance of processing schemes intended to detect microcalcifications. The image processing techniques applied to mammograms digitized by both scanners, without the polynomial intensity correction, resulted in a better sensibility in detecting microcalcifications in the images from the laser scanner. However, when the polynomial correction was applied to the images from the optical scanner, no differences in performance were observed for both types of images. (C) 2008 SPIE and IS&T [DOI: 10.1117/1.3013544]

Importance of considering a material micro-failure criterion in the numerical modelling of the shot peening process applied to parabolic leaf springs

Shot peening is a cold-working mechanical process in which a shot stream is propelled against a component surface. Its purpose is to introduce compressive residual stresses on component surfaces for increasing the fatigue resistance. This process is widely applied in springs due to the cyclical loads requirements. This paper presents a numerical modelling of shot peening process using the finite element method. The results are compared with experimental measurements of the residual stresses, obtained by the X-rays diffraction technique, in leaf springs submitted to this process. Furthermore, the results are compared with empirical and numerical correlations developed by other authors.

Reactivity, photolability, and computational studies of the ruthenium nitrosyl complex with a substituted cyclam fac-[Ru(NO)Cl(2)(kappa(3)N(4),N(8),N(11)(1-carboxypropyl)cyclam)]Cl center dot H(2)O

Chemical reactivity, photolability, and computational studies of the ruthenium nitrosyl complex with a substituted cyclam, fac-[Ru(NO)Cl(2)(kappa(3)N(4),N(8),N(11)(1-carboxypropyl)cyclam)]Cl center dot H(2)O ((1-carboxypropyl) cyclam = 3-(1,4,8,11-tetraazacyclotetradecan-1-yl) propionic acid)), (I) are described. Chloride ligands do not undergo aquation reactions (at 25 degrees C, pH 3). The rate of nitric oxide (NO) dissociation (k(obs-NO)) upon reduction of I is 2.8 s(-1) at 25 +/- 1 degrees C (in 0.5 mol L(-1) HCl), which is close to the highest value found for related complexes. The uncoordinated carboxyl of I has a pK(a) of similar to 3.3, which is close to that of the carboxyl of the non coordinated (1-carboxypropyl) cyclam (pK(a) = 3.4). Two additional pK(a) values were found for I at similar to 8.0 and similar to 11.5. Upon electrochemical reduction or under irradiation with light (lambda(irr) = 350 or 520 nm; pH 7.4), I releases NO in aqueous solution. The cyclam ring N bound to the carboxypropyl group is not coordinated, resulting in a fac configuration that affects the properties and chemical reactivities of I, especially as NO donor, compared with analogous trans complexes. Among the computational models tested, the B3LYP/ECP28MDF, cc-pVDZ resulted in smaller errors for the geometry of I. The computational data helped clarify the experimental acid-base equilibria and indicated the most favourable site for the second deprotonation, which follows that of the carboxyl group. Furthermore, it showed that by changing the pH it is possible to modulate the electron density of I with deprotonation. The calculated NO bond length and the Ru/NO charge ratio indicated that the predominant canonical structure is [Ru(III)NO], but the Ru-NO bond angles and bond index (b.i.) values were less clear; the angles suggested that [Ru(II)NO(+)] could contribute to the electronic structure of I and b.i. values indicated a contribution from [Ru(IV)NO(-)]. Considering that some experimental data are consistent with a [Ru(II)NO(+)] description, while others are in agreement with [Ru(III)NO], the best description for I would be a linear combination of the three canonical forms, with a higher weight for [Ru(II)NO(+)] and [Ru(III)NO].

A contribution for thermoeconomic modelling: A methodology proposal

This work presents a thermoeconomic optimization methodology for the analysis and design of energy systems. This methodology involves economic aspects related to the exergy conception, in order to develop a tool to assist the equipment selection, operation mode choice as well as to optimize the thermal plants design. It also presents the concepts related to exergy in a general scope and in thermoeconomics which combines the thermal sciences principles (thermodynamics, heat transfer, and fluid mechanics) and the economic engineering in order to rationalize energy systems investment decisions, development and operation. Even in this paper, it develops a thermoeconomic methodology through the use of a simple mathematical model, involving thermodynamics parameters and costs evaluation, also defining the objective function as the exergetic production cost. The optimization problem evaluation is developed for two energy systems. First is applied to a steam compression refrigeration system and then to a cogeneration system using backpressure steam turbine. (C) 2010 Elsevier Ltd. All rights reserved.

Fault Detection in Power Distribution Systems Using Automated Integration of Computational Intelligence Tools

The main purpose of this paper is to present architecture of automated system that allows monitoring and tracking in real time (online) the possible occurrence of faults and electromagnetic transients observed in primary power distribution networks. Through the interconnection of this automated system to the utility operation center, it will be possible to provide an efficient tool that will assist in decisionmaking by the Operation Center. In short, the desired purpose aims to have all tools necessary to identify, almost instantaneously, the occurrence of faults and transient disturbances in the primary power distribution system, as well as to determine its respective origin and probable location. The compilations of results from the application of this automated system show that the developed techniques provide accurate results, identifying and locating several occurrences of faults observed in the distribution system.

Thermal error evaluation and modelling of a CNC cylindrical grinding machine

With the relentless quest for improved performance driving ever tighter tolerances for manufacturing, machine tools are sometimes unable to meet the desired requirements. One option to improve the tolerances of machine tools is to compensate for their errors. Among all possible sources of machine tool error, thermally induced errors are, in general for newer machines, the most important. The present work demonstrates the evaluation and modelling of the behaviour of the thermal errors of a CNC cylindrical grinding machine during its warm-up period.

Improved finite element for 3D laminate frame analysis including warping for any cross-section

The most ordinary finite element formulations for 3D frame analysis do not consider the warping of cross-sections as part of their kinematics. So the stiffness, regarding torsion, should be directly introduced by the user into the computational software and the bar is treated as it is working under no warping hypothesis. This approach does not give good results for general structural elements applied in engineering. Both displacement and stress calculation reveal sensible deficiencies for both linear and non-linear applications. For linear analysis, displacements can be corrected by assuming a stiffness that results in acceptable global displacements of the analyzed structure. However, the stress calculation will be far from reality. For nonlinear analysis the deficiencies are even worse. In the past forty years, some special structural matrix analysis and finite element formulations have been proposed in literature to include warping and the bending-torsion effects for 3D general frame analysis considering both linear and non-linear situations. In this work, using a kinematics improvement technique, the degree of freedom ""warping intensity"" is introduced following a new approach for 3D frame elements. This degree of freedom is associated with the warping basic mode, a geometric characteristic of the cross-section, It does not have a direct relation with the rate of twist rotation along the longitudinal axis, as in existent formulations. Moreover, a linear strain variation mode is provided for the geometric non-linear approach, for which complete 3D constitutive relation (Saint-Venant Kirchhoff) is adopted. The proposed technique allows the consideration of inhomogeneous cross-sections with any geometry. Various examples are shown to demonstrate the accuracy and applicability of the proposed formulation. (C) 2009 Elsevier Inc. All rights reserved.

Performance of the Equivalent Reservoir Modelling Technique for Multi-Reservoir Hydropower Systems

This paper investigates the validity of a simplified equivalent reservoir representation of a multi-reservoir hydroelectric system for modelling its optimal operation for power maximization. This simplification, proposed by Arvanitidis and Rosing (IEEE Trans Power Appar Syst 89(2):319-325, 1970), imputes a potential energy equivalent reservoir with energy inflows and outflows. The hydroelectric system is also modelled for power maximization considering individual reservoir characteristics without simplifications. Both optimization models employed MINOS package for solution of the non-linear programming problems. A comparison between total optimized power generation over the planning horizon by the two methods shows that the equivalent reservoir is capable of producing satisfactory power estimates with less than 6% underestimation. The generation and total reservoir storage trajectories along the planning horizon obtained by equivalent reservoir method, however, presented significant discrepancies as compared to those found in the detailed modelling. This study is motivated by the fact that Brazilian generation system operations are based on the equivalent reservoir method as part of the power dispatch procedures. The potential energy equivalent reservoir is an alternative which eliminates problems with the dimensionality of state variables in a dynamic programming model.