DEVELOPMENT OF PRECIPITATION HARDENABLE AL-SC-ZR-HF QUATERNARY ALLOYS THROUGH THERMODYNAMIC MODELING, AND ROOM-TEMPERATURE AND ELEVATED TEMPERATURE HARDNESS

Aluminum alloyed with small atomic fractions of Sc, Zr, and Hf has been shown to exhibit high temperature microstructural stability that may improve high temperature mechanical behavior. These quaternary alloys were designed using thermodynamic modeling to increase the volume fraction of precipitated tri-aluminide phases to improve thermal stability. When aged during a multi-step, isochronal heat treatment, two compositions showed a secondary room-temperature hardness peak up to 700 MPa at 450°C. Elevated temperature hardness profiles also indicated an increase in hardness from 200-300°C, attributed to the precipitation of Al3Sc, however, no secondary hardness response was observed from the Al3Zr or Al3Hf phases in this alloy.

MODELING AND EXPERIMENTAL SETUP OF AN HCCI ENGINE

For the past three decades the automotive industry is facing two main conflicting challenges to improve fuel economy and meet emissions standards. This has driven the engineers and researchers around the world to develop engines and powertrain which can meet these two daunting challenges. Focusing on the internal combustion engines there are very few options to enhance their performance beyond the current standards without increasing the price considerably. The Homogeneous Charge Compression Ignition (HCCI) engine technology is one of the combustion techniques which has the potential to partially meet the current critical challenges including CAFE standards and stringent EPA emissions standards. HCCI works on very lean mixtures compared to current SI engines, resulting in very low combustion temperatures and ultra-low NOx emissions. These engines when controlled accurately result in ultra-low soot formation. On the other hand HCCI engines face a problem of high unburnt hydrocarbon and carbon monoxide emissions. This technology also faces acute combustion controls problem, which if not dealt properly with yields highly unfavorable operating conditions and exhaust emissions. This thesis contains two main parts. One part deals in developing an HCCI experimental setup and the other focusses on developing a grey box modelling technique to control HCCI exhaust gas emissions. The experimental part gives the complete details on modification made on the stock engine to run in HCCI mode. This part also comprises details and specifications of all the sensors, actuators and other auxiliary parts attached to the conventional SI engine in order to run and monitor the engine in SI mode and future SI-HCCI mode switching studies. In the latter part around 600 data points from two different HCCI setups for two different engines are studied. A grey-box model for emission prediction is developed. The grey box model is trained with the use of 75% data and the remaining data is used for validation purpose. An average of 70% increase in accuracy for predicting engine performance is found while using the grey-box over an empirical (black box) model during this study. The grey-box model provides a solution for the difficulty faced for real time control of an HCCI engine. The grey-box model in this thesis is the first study in literature to develop a control oriented model for predicting HCCI engine emissions for control.

Lattice Boltzmann Modeling and Specialized Laboratory Techniques to Determine the Permeability of Megaporous Karst Rock

The Pleistocene carbonate rock Biscayne Aquifer of south Florida contains laterally-extensive bioturbated ooltic zones characterized by interconnected touching-vug megapores that channelize most flow and make the aquifer extremely permeable. Standard petrophysical laboratory techniques may not be capable of accurately measuring such high permeabilities. Instead, innovative procedures that can measure high permeabilities were applied. These fragile rocks cannot easily be cored or cut to shapes convenient for conducting permeability measurements. For the laboratory measurement, a 3D epoxy-resin printed rock core was produced from computed tomography data obtained from an outcrop sample. Permeability measurements were conducted using a viscous fluid to permit easily observable head gradients (~2 cm over 1 m) simultaneously with low Reynolds number flow. For a second permeability measurement, Lattice Boltzmann Method flow simulations were computed on the 3D core renderings. Agreement between the two estimates indicates an accurate permeability was obtained that can be applied to future studies.

Planar solid oxide fuel cell modeling and optimization targeting the stack's temperature gradient minimization

Minimization of undesirable temperature gradients in all dimensions of a planar solid oxide fuel cell (SOFC) is central to the thermal management and commercialization of this electrochemical reactor. This article explores the effective operating variables on the temperature gradient in a multilayer SOFC stack and presents a trade-off optimization. Three promising approaches are numerically tested via a model-based sensitivity analysis. The numerically efficient thermo-chemical model that had already been developed by the authors for the cell scale investigations (Tang et al. Chem. Eng. J. 2016, 290, 252-262) is integrated and extended in this work to allow further thermal studies at commercial scales. Initially, the most common approach for the minimization of stack's thermal inhomogeneity, i.e., usage of the excess air, is critically assessed. Subsequently, the adjustment of inlet gas temperatures is introduced as a complementary methodology to reduce the efficiency loss due to application of excess air. As another practical approach, regulation of the oxygen fraction in the cathode coolant stream is examined from both technical and economic viewpoints. Finally, a multiobjective optimization calculation is conducted to find an operating condition in which stack's efficiency and temperature gradient are maximum and minimum, respectively.

Layered Information Modeling and a Knowledge Organization Paradigm: Inherent Classification and the Design of Interoperable Systems

In knowledge technology work, as expressed by the scope of this conference, there are a number of communities, each uncovering new methods, theories, and practices. The Library and Information Science (LIS) community is one such community. This community, through tradition and innovation, theories and practice, organizes knowledge and develops knowledge technologies formed by iterative research hewn to the values of equal access and discovery for all. The Information Modeling community is another contributor to knowledge technologies. It concerns itself with the construction of symbolic models that capture the meaning of information and organize it in ways that are computer-based, but human understandable. A recent paper that examines certain assumptions in information modeling builds a bridge between these two communities, offering a forum for a discussion on common aims from a common perspective. In a June 2000 article, Parsons and Wand separate classes from instances in information modeling in order to free instances from what they call the “tyranny” of classes. They attribute a number of problems in information modeling to inherent classification – or the disregard for the fact that instances can be conceptualized independent of any class assignment. By faceting instances from classes, Parsons and Wand strike a sonorous chord with classification theory as understood in LIS. In the practice community and in the publications of LIS, faceted classification has shifted the paradigm of knowledge organization theory in the twentieth century. Here, with the proposal of inherent classification and the resulting layered information modeling, a clear line joins both the LIS classification theory community and the information modeling community. Both communities have their eyes turned toward networked resource discovery, and with this conceptual conjunction a new paradigmatic conversation can take place. Parsons and Wand propose that the layered information model can facilitate schema integration, schema evolution, and interoperability. These three spheres in information modeling have their own connotation, but are not distant from the aims of classification research in LIS. In this new conceptual conjunction, established by Parsons and Ward, information modeling through the layered information model, can expand the horizons of classification theory beyond LIS, promoting a cross-fertilization of ideas on the interoperability of subject access tools like classification schemes, thesauri, taxonomies, and ontologies. This paper examines the common ground between the layered information model and faceted classification, establishing a vocabulary and outlining some common principles. It then turns to the issue of schema and the horizons of conventional classification and the differences between Information Modeling and Library and Information Science. Finally, a framework is proposed that deploys an interpretation of the layered information modeling approach in a knowledge technologies context. In order to design subject access systems that will integrate, evolve and interoperate in a networked environment, knowledge organization specialists must consider a semantic class independence like Parsons and Wand propose for information modeling.

Investigating the Roles and Requirements, Manifestations and Management of Metadata in the Creation of Reliable and Preservation of Authentic Electronic Entities Created by Dynamic, Interactive and Experiential Systems: Report on the Work and Findings of the Interpares 2 Description Cross Domain Group

Metadata that is associated with either an information system or an information object for purposes of description, administration, legal requirements, technical functionality, use and usage, and preservation, plays a critical role in ensuring the creation, management, preservation and use and re-use of trustworthymaterials, including records. Recordkeeping1 metadata, of which one key type is archival description, plays a particularly important role in documenting the reliability and authenticity of records and recordkeeping systemsas well as the various contexts (legal-administrative, provenancial, procedural, documentary, and technical) within which records are created and kept as they move across space and time. In the digital environment, metadata is also the means by which it is possible to identify how record components – those constituent aspects of a digital record that may be managed, stored and used separately by the creator or the preserver – can be reassembled to generate an authentic copy of a record or reformulated per a user’s request as a customized output package.Issues relating to the creation, capture, management and preservation of adequate metadata are, therefore, integral to any research study addressing the reliability and authenticity of digital entities, regardless of the community, sector or institution within which they are being created. The InterPARES 2 Description Cross-Domain Group (DCD) examined the conceptualization, definitions, roles, and current functionality of metadata and archival description in terms of requirements generated by InterPARES 12. Because of the needs to communicate the work of InterPARES in a meaningful way across not only other disciplines, but also different archival traditions; to interface with, evaluate and inform existing standards, practices and other research projects; and to ensure interoperability across the three focus areas of InterPARES2, the Description Cross-Domain also addressed its research goals with reference to wider thinking about and developments in recordkeeping and metadata. InterPARES2 addressed not only records, however, but a range of digital information objects (referred to as “entities” by InterPARES 2, but not to be confused with the term “entities” as used in metadata and database applications) that are the products and by-products of government, scientific and artistic activities that are carried out using dynamic, interactive or experiential digital systems. The nature of these entities was determined through a diplomatic analysis undertaken as part of extensive case studies of digital systems that were conducted by the InterPARES 2 Focus Groups. This diplomatic analysis established whether the entities identified during the case studies were records, non-records that nevertheless raised important concerns relating to reliability and authenticity, or “potential records.” To be determined to be records, the entities had to meet the criteria outlined by archival theory – they had to have a fixed documentary format and stable content. It was not sufficient that they be considered to be or treated as records by the creator. “Potential records” is a new construct that indicates that a digital system has the potential to create records upon demand, but does not actually fix and set aside records in the normal course of business. The work of the Description Cross-Domain Group, therefore, addresses the metadata needs for all three categories of entities.Finally, since “metadata” as a term is used today so ubiquitously and in so many different ways by different communities, that it is in peril of losing any specificity, part of the work of the DCD sought to name and type categories of metadata. It also addressed incentives for creators to generate appropriate metadata, as well as issues associated with the retention, maintenance and eventual disposition of the metadata that aggregates around digital entities over time.

Liquid Mixtures Involving Hydrogenated and Fluorinated Alcohols: Thermodynamics, Spectroscopy, and Simulation

This article reports a combined thermodynamic, spectroscopic, and computational study on the interactions and structure of binary mixtures of hydrogenated and fluorinated substances that simultaneously interact through strong hydrogen bonding. Four binary mixtures of hydrogenated and fluorinated alcohols have been studied, namely, (ethanol + 2,2,2-trifluoroethanol (TFE)), (ethanol + 2,2,3,3,4,4,4-heptafluoro-1-butanol), (1-butanol (BuOH) + TFE), and (BuOH + 2,2,3,3,4,4,4-heptafluoro-1-butanol). Excess molar volumes and vibrational spectra of all four binary mixtures have been measured as a function of composition at 298 K, and molecular dynamics simulations have been performed. The systems display a complex behavior when compared with mixtures of hydrogenated alcohols and mixtures of alkanes and perfluoroalkanes. The combined analysis of the results from different approaches indicates that this results from a balance between preferential hydrogen bonding between the hydrogenated and fluorinated alcohols and the unfavorable dispersion forces between the hydrogenated and fluorinated chains. As the chain length increases, the contribution of dispersion increases and overcomes the contribution of H-bonds. In terms of the liquid structure, the simulations suggest the possibility of segregation between the hydrogenated and fluorinated segments, a hypothesis corroborated by the spectroscopic results. Furthermore, a quantitative analysis of the infrared spectra reveals that the presence of fluorinated groups induces conformational changes in the hydrogenated chains from the usually preferred all-trans to more globular arrangements involving gauche conformations. Conformational rearrangements at the CCOH dihedral angle upon mixing are also disclosed by the spectra.

Flow Phenomena: Fluids, Heat and Mass

In this book are published results of high-tech application of computational modeling and simulation the dynamics of different flows, heat and mass transfer in different fields of science and engineering.

Searching for novel targets to control wheat Head Blight Disease-I-Protein identification, 3D modeling and virtual screening.

2016

Dry grinding technology for automotive gears manufacturing: process modeling and optimization

The following thesis focused on the dry grinding process modelling and optimization for automotive gears production. A FEM model was implemented with the aim at predicting process temperatures and preventing grinding thermal defects on the material surface. In particular, the model was conceived to facilitate the choice of the grinding parameters during the design and the execution of the dry-hard finishing process developed and patented by the company Samputensili Machine Tools (EMAG Group) on automotive gears. The proposed model allows to analyse the influence of the technological parameters, comprising the grinding wheel specifications. Automotive gears finished by dry-hard finishing process are supposed to reach the same quality target of the gears finished through the conventional wet grinding process with the advantage of reducing production costs and environmental pollution. But, the grinding process allows very high values of specific pressure and heat absorbed by the material, therefore, removing the lubricant increases the risk of thermal defects occurrence. An incorrect design of the process parameters set could cause grinding burns, which affect the mechanical performance of the ground component inevitably. Therefore, a modelling phase of the process could allow to enhance the mechanical characteristics of the components and avoid waste during production. A hierarchical FEM model was implemented to predict dry grinding temperatures and was represented by the interconnection of a microscopic and a macroscopic approach. A microscopic single grain grinding model was linked to a macroscopic thermal model to predict the dry grinding process temperatures and so to forecast the thermal cycle effect caused by the process parameters and the grinding wheel specification choice. Good agreement between the model and the experiments was achieved making the dry-hard finishing an efficient and reliable technology to implement in the gears automotive industry.

Measurement and simulation of conducted disturbances on DC power grids of a HVDC system with an active DC/DC converter

With the increasing of the distributed generation, DC microgrids have become more and more common in the electrical network. To connect devices in a microgrid, converter are necessary, but they are also source of disturbances due to their functioning. In this thesis, measurement and simulation of conducted emissions, within the frequency range 2-150kHz, of a DC/DC buck converter are studied.

Measurement of CP violation with $B^0_{(s)} \to h^+ h^{\prime-}$ decays, $|V_{cb}|$ with $B^0_{s}\to D^{(*)-}_s \mu^+ \nu_\mu$ decays, and simulation and characterisation of the LHCb Upgrade II ECAL

The time-dependent CP asymmetries of the $B^0\to\pi^+\pi^-$ and $B^0_s\toK^+K^-$ decays and the time-integrated CP asymmetries of the $B^0\toK^+\pi^-$ and $B^0_s\to\pi^+K^-$ decays are measured, using the $p-p$ collision data collected with the LHCb detector and corresponding to the full Run2. The results are compatible with previous determinations of these quantities from LHCb, except for the CP-violation parameters of the $B^0_s\to K^+K^-$ decays, that show a discrepancy exceeding 3 standard deviations between different data-taking periods. The investigations being conducted to understand the discrepancy are documented. The measurement of the CKM matrix element $|V_{cb}|$ using $B^0_{s}\to D^{(*)-}_s\mu^+ \nu_\mu$ is also reported, using the $p-p$ collision data collected with the LHCb detector and corresponding to the full Run1. The measurement leads to $|V_{cb}| = (41.4\pm0.6\pm0.9\pm1.2)\times 10^{-3}$, where the first uncertainty is statistical, the second is systematic, and the third is due to external inputs. This measurement is compatible with the world averages and constitutes the first measurement of $|V_{cb}|$ at a hadron collider and the absolute first one with decays of the $B^0_s$ meson. The analysis also provides the very first measurements of the branching ratio and form factors parameters of the signal decay modes. The study of the characteristics ruling the response of an electromagnetic calorimeter (ECAL) to profitably operate in the high luminosity regime foreseen for the Upgrade2 of LHCb is reported in the final part of this Thesis. A fast and flexible simulation framework is developed to this purpose. Physics performance of different configurations of the ECAL are evaluated using samples of fully simulated $B^0\to \pi^+\pi^-\pi^0$ and $B^0\to K^{*0}e^+e^-$ decays. The results are used to guide the development of the future ECAL and are reported in the Framework Technical Design Report of the LHCb Upgrade2 detector.

Numerical modeling and experimental validation of the recrystallization behaviour in the extrusion of 6XXX aluminum alloys

The microstructure of 6XXX aluminum alloys deeply affects mechanical, crash, corrosion and aesthetic properties of extruded profiles. Unfortunately, grain structure evolution during manufacturing processes is a complex phenomenon because several process and material parameters such as alloy chemical composition, temperature, extrusion speed, tools geometries, quenching and thermal treatment parameters affect the grain evolution during the manufacturing process. The aim of the present PhD thesis was the analysis of the recrystallization kinetics during the hot extrusion of 6XXX aluminum alloys and the development of reliable recrystallization models to be used in FEM codes for the microstructure prediction at a die design stage. Experimental activities have been carried out in order to acquire data for the recrystallization models development, validation and also to investigate the effect of process parameters and die design on the microstructure of the final component. The experimental campaign reported in this thesis involved the extrusion of AA6063, AA6060 and AA6082 profiles with different process parameters in order to provide a reliable amount of data for the models validation. A particular focus was made to investigate the PCG defect evolution during the extrusion of medium-strength alloys such as AA6082. Several die designs and process conditions were analysed in order to understand the influence of each of them on the recrystallization behaviour of the investigated alloy. From the numerical point of view, innovative models for the microstructure prediction were developed and validated over the extrusion of industrial-scale profiles with complex geometries, showing a good matching in terms of the grain size and surface recrystallization prediction. The achieved results suggest the reliability of the developed models and their application in the industrial field for process and material properties optimization at a die-design stage.

Physical modeling and numerical simulations of degradation mechanisms in devices and insulators for power applications

In this thesis, a TCAD approach for the investigation of charge transport in amorphous silicon dioxide is presented for the first time. The proposed approach is used to investigate high-voltage silicon oxide thick TEOS capacitors embedded in the back-end inter-level dielectric layers for galvanic insulation applications. In the first part of this thesis, a detailed review of the main physical and chemical properties of silicon dioxide and the main physical models for the description of charge transport in insulators are presented. In the second part, the characterization of high-voltage MIM structures at different high-field stress conditions up to the breakdown is presented. The main physical mechanisms responsible of the observed results are then discussed in details. The third part is dedicated to the implementation of a TCAD approach capable of describing charge transport in silicon dioxide layers in order to gain insight into the microscopic physical mechanisms responsible of the leakage current in MIM structures. In particular, I investigated and modeled the role of charge injection at contacts and charge build-up due to trapping and de-trapping mechanisms in the oxide layer to the purpose of understanding its behavior under DC and AC stress conditions. In addition, oxide breakdown due to impact-ionization of carriers has been taken into account in order to have a complete representation of the oxide behavior at very high fields. Numerical simulations have been compared against experiments to quantitatively validate the proposed approach. In the last part of the thesis, the proposed approach has been applied to simulate the breakdown in realistic structures under different stress conditions. The TCAD tool has been used to carry out a detailed analysis of the most relevant physical quantities, in order to gain a detailed understanding on the main mechanisms responsible for breakdown and guide design optimization.