Development of a Coupling Model for Fluid-Structure Interaction using the Mesh-free Finite Element Method and the Lattice Boltzmann Method

In the presented thesis work, the meshfree method with distance fields was coupled with the lattice Boltzmann method to obtain solutions of fluid-structure interaction problems. The thesis work involved development and implementation of numerical algorithms, data structure, and software. Numerical and computational properties of the coupling algorithm combining the meshfree method with distance fields and the lattice Boltzmann method were investigated. Convergence and accuracy of the methodology was validated by analytical solutions. The research was focused on fluid-structure interaction solutions in complex, mesh-resistant domains as both the lattice Boltzmann method and the meshfree method with distance fields are particularly adept in these situations. Furthermore, the fluid solution provided by the lattice Boltzmann method is massively scalable, allowing extensive use of cutting edge parallel computing resources to accelerate this phase of the solution process. The meshfree method with distance fields allows for exact satisfaction of boundary conditions making it possible to exactly capture the effects of the fluid field on the solid structure.

Improving magnetic coupling for battery charging through 3D magnetic flux

The spatial distribution of the magnetic field and the coupling between the coils in the Wireless Power Transfer (WPT) systems is an important aspect to consider in the system design and efficiency optimization. The presented study in this paper is based on tests performed on a physical model. The transmitting (primary) equipment, is an electrical three-phase system, capable to be connected in star or delta (both electrically and geometrically). The measured results allow to describe graphically the magnetic field distribution in three dimensions. The analytical formulas aim to help to understand and to quantify the physical phenomena but they cannot be considered a universal approach and the measurement results help to understand better the observable facts. In the WPT, the key issues that will influence the efficiency, are the alignment of the coils, the spatial orientation of the magnetic field, the detachment and the tilt between the windings, all they changing the magnetic coupling between the transmitter and the receiver of energy. This research is directed not only to the magnetic field distribution but finally, to optimize the energy transfer efficiency.

Isogeometric analysis of large-deformation thin shells using RHT-splines for multiple-patch coupling

We present an isogeometric thin shell formulation for multi-patches based on rational splines over hierarchical T-meshes (RHT-splines). Nitsche’s method is employed to efficiently couple the patches. The RHT-splines have the advantages of allowing a computationally feasible local refine- ment, are free from linear independence, possess high order continuity and satisfy the partition of unity and non-negativity, properties. In addition, C 1 continuity of the RHT-splines obviates to use of rotational degrees of freedom. The good performance of the present method is demonstrated by a number of numerical examples.

A staggered approach for the coupling of Cahn–Hilliard type diffusion and finite strain elasticity

We develop an algorithm and computational implementation for simulation of problems that combine Cahn–Hilliard type diffusion with finite strain elasticity. We have in mind applications such as the electro-chemo- mechanics of lithium ion (Li-ion) batteries. We concentrate on basic computational aspects. A staggered algorithm is pro- posed for the coupled multi-field model. For the diffusion problem, the fourth order differential equation is replaced by a system of second order equations to deal with the issue of the regularity required for the approximation spaces. Low order finite elements are used for discretization in space of the involved fields (displacement, concentration, nonlocal concentration). Three (both 2D and 3D) extensively worked numerical examples show the capabilities of our approach for the representation of (i) phase separation, (ii) the effect of concentration in deformation and stress, (iii) the effect of Electronic supplementary material The online version of this article (doi:10.1007/s00466-015-1235-1) contains supplementary material, which is available to authorized users. B P. Areias pmaa@uevora.pt 1 Department of Physics, University of Évora, Colégio Luís António Verney, Rua Romão Ramalho, 59, 7002-554 Évora, Portugal 2 ICIST, Lisbon, Portugal 3 School of Engineering, Universidad de Cuenca, Av. 12 de Abril s/n. 01-01-168, Cuenca, Ecuador 4 Institute of Structural Mechanics, Bauhaus-University Weimar, Marienstraße 15, 99423 Weimar, Germany strain in concentration, and (iv) lithiation. We analyze con- vergence with respect to spatial and time discretization and found that very good results are achievable using both a stag- gered scheme and approximated strain interpolation.

Least-squares finite strain hexahedral element/constitutive coupling based on parametrized configurations and the Löwdin frame

Two novelties are introduced: (i) a finite-strain semi-implicit integration algorithm compatible with current element technologies and (ii) the application to assumed-strain hexahedra. The Löwdin algo- rithm is adopted to obtain evolving frames applicable to finite strain anisotropy and a weighted least- squares algorithm is used to determine the mixed strain. Löwdin frames are very convenient to model anisotropic materials. Weighted least-squares circumvent the use of internal degrees-of-freedom. Het- erogeneity of element technologies introduce apparently incompatible constitutive requirements. Assumed-strain and enhanced strain elements can be either formulated in terms of the deformation gradient or the Green–Lagrange strain, many of the high-performance shell formulations are corotational and constitutive constraints (such as incompressibility, plane stress and zero normal stress in shells) also depend on specific element formulations. We propose a unified integration algorithm compatible with possibly all element technologies. To assess its validity, a least-squares based hexahedral element is implemented and tested in depth. Basic linear problems as well as 5 finite-strain examples are inspected for correctness and competitive accuracy.

Coupling instrumentation and methodology in the search for traces of life on the early Earth and Mars

Evaluating the nature of the earliest, often controversial, traces of life in the geological record (dating to the Palaeoarchaean, up to ~3.5 billion years before the present) is of fundamental relevance for placing constraints on the potential that life emerged on Mars at approximately the same time (the Noachian period). In their earliest histories, the two planets shared many palaeoenvironmental similarities, before the surface of Mars rapidly became inhospitable to life as we know it. Multi-scalar, multi-modal analyses of fossiliferous rocks from the Barberton greenstone belt of South Africa and the East Pilbara terrane of Western Australia are a window onto primitive prokaryotic ecoystems. Complementary petrographic, morphological, (bio)geochemical and nanostructural analyses of chert horizons and the carbonaceous material within using a wide range of techniques – including optical microscopy, SEM-EDS, Raman spectroscopy, PIXE, µCT, laser ablation ICP-MS, high-resolution TEM-based analytical techniques and secondary ion mass spectrometry – can characterise, at scales from macroscopic to nanoscopic, the fossilised biomes of the earliest Earth. These approaches enable the definition of the palaeoenvironments, and potentially metabolic networks, preserved in ancient rocks. Modifying these protocols is necessary for Martian exploration using rovers, since the range and power of space instrumentation is significantly reduced relative to terrestrial laboratories. Understanding the crucial observations possible using highly complementary rover-based payloads is therefore critical in scientific protocols aiming to detect traces of life on Mars.

Evaluation of most promising options for the C1 to C2-coupling: alternative formate coupling

This thesis work contains an overview of potential alternative options to couple formate produced from CO2 with other coupling partners than formate itself. Ultimately, the intent is to produce high value chemicals from CO2 at a high selectivity and conversion, whilst keeping the required utility of electrons in the electrochemical CO2 conversion at a minimum. To select and find new coupling partners, a framework was developed upon which a broad variety of candidates were assessed and ranked. A multi-stage process was used to select first potential classes of molecules. For each class, a variety of commercially available compounds was analysed in depth for its potential suitability in the reaction with the active carbonite intermediate. This analysis has shown that a wide variety of factors come into play and especially the reactivity of the hydride catalyst poses a mayor challenge. The three major potential classes of compounds suitable for the coupling are carbon oxides (CO2 & CO), and aldehydes. As a second step the remaining options were ranked to identify which compound to test first. In this ranking the reactants sustainability, ease of commercial operation and commercial attractiveness of the compound were considered. The highest-ranking compounds that proposed the highest potential are CO2, benzaldehyde and para-formaldehyde. In proof-of-principle experiments CO2 could successfully be incorporated in the form of carbonate, oxalate and potentially formate. The overall incorporation efficiency based on the hydride consumption was shown to be 50%. It is suggested to continue this work with mechanistic studies to understand the reaction in detail as, based on further gained knowledge, the reaction can then be optimized towards optimal CO2 incorporation in the form of oxalate.

Wireless Power Link Design for Both High-Power Inductive Coupling and Smart Metasurfaces Exploitation

As future technologies are going to be autonomous under the umbrella of the Internet of things (IoT) we can expect WPT to be the solution for intelligent devices. WPT has many industrial and medical applications both in the near-field and far-field domains. Considering the impact of WPT, this thesis is an attempt to design and realize both near-field and far-field WPT solutions for different application scenarios. A 27 MHz high frequency inductive wireless power link has been designed together with the Class-E switching inverter to compensate for the efficiency loss because of the varying weak coupling between transmitter and receiver because of their mutual misalignment. Then a system of three coils was introduced for SWIPT. The outer coil for WPT and the inner two coils were designed to fulfil the purpose of communication and testing, operating at frequencies different from the WPT coil. In addition to that, a trapping filter technique has also been adopted to ensure the EM isolation of the coils. Moreover, a split ring resonator-based dual polarization converter has been designed with good efficiency over a wide frequency range. The gap or cuts have been introduced in the adjacent sides of the square ring to make it a dual-polarization converter. The converter is also stable over a wide range of incident angles. Furthermore, a meta-element based intelligent surface has been designed to work in the reflection mode at 5 GHz. In this research activity, interdigital capacitors (IDCs) instead of ICs are introduced and a thin layer of the HfZrO between substrate and meta elements is placed whose response can be tuned and controlled with the applied voltage to achieve IRS.

Green approach to Palladium Cross-Coupling reactions and development of new methodologies based on highly abundant metals

Transition metal catalyzed cross-coupling reactions represent among the most versatile and useful tools in organic synthesis for the carbon-carbon (C-C) bond formation and have a prominent role in both the academic and pharmaceutical segments. Among them, palladium catalyzed cross-coupling reactions are currently the most versatile. In this thesis, the applications, impact and development of green palladium cross-coupling reactions are discussed. Specifically, we discuss the translation of the Twelve Principles of Green Chemistry and their applications in pharmaceutical organometallic chemistry to stimulate the development of cost-effective and sustainable catalytic processes for the synthesis of active pharmaceutical ingredients (API). The Heck-Cassar-Sonogashira (HCS) and the Suzuki-Miyaura (SM) protocols, using HEP/H2O as green mixture and sulfonated phosphine ligands, allowed to recycle and recover the catalyst, always guaranteeing high yields and fast conversion under mild conditions, with aryl iodides, bromides, triflates and chlorides. No catalyst leakage or metal contamination of the final product were observed during the HCS and SM reactions, respecting the very low limits for metal impurities in medicines established by the International Conference of Harmonization Guidelines Q3D (ICH Q3D). In addition, a deep understanding of the reaction mechanism is very important if the final target is to develop efficient protocols that can be applied at industrial level. Experimental and theoretical studies pointed out the presence of two catalytic cycles depending on the counterion, shedding light on the role of base in catalyst reduction and acetylene coordination in the HCS coupling. Finally, the development of a cross-coupling reaction to form aryldifluoronitriles in the presence of copper is discussed, highlighting the importance of inserting fluorine atoms within biological structures and the use of readily available metals such as copper as an alternative to palladium.

Exploring the Higgs-muon coupling at a multi-TeV muon collider

We investigate the potential of a high-energy muon collider in measuring the muon Yukawa coupling (y_μ) in the production of two, three and four heavy bosons via muon-antimuon annihilations. We study the sensitivity of these processes to deviations of y_μ from the Standard Model prediction, parametrized by an effective dimension-6 operator in the Standard Model Effective Field Theory (SMEFT) framework. We also consider the κ framework, in which the deviation is simply parametrized by a strength modification of the μ+μ−h vertex alone. Both frameworks lead to an energy enhancement of the cross sections with one or more vector bosons, although the κ framework yields stronger effects, especially for the production of four bosons. On the contrary, for purely-Higgs final states the cross section is suppressed in the κ framework, while it is extremely sensitive to deviations in the SMEFT. We show that the triple-Higgs production is the most sensitive process to spot new physics effects on y_μ.

Metals And (metallo)proteins Identification In Vitreous Humor Focusing On Post-mortem Biochemistry.

This work describes the evaluation of metals and (metallo)proteins in vitreous humor samples and their correlations with some biological aspects in different post-mortem intervals (1-7 days), taking into account both decomposing and non-decomposing bodies. After qualitative evaluation of the samples involving 26 elements, representative metal ions (Fe, Mg and Mo) are determined by inductively coupled plasma mass spectrometry after using mini-vial decomposition system for sample preparation. A significant trend for Fe is found with post-mortem time for decomposing bodies because of a significant increase of iron concentration when comparing samples from bodies presenting 3 and 7 days post-mortem interval. An important clue to elucidate the role of metals is the coupling of liquid chromatography with inductively coupled plasma mass spectrometry for identification of metals linked to proteins, as well as mass spectrometry for the identification of those proteins involved in the post-mortem interval.

Esi(+)-ms And Gc-ms Study Of The Hydrolysis Of N-azobenzyl Derivatives Of Chitosan.

New N-p-chloro-, N-p-bromo-, and N-p-nitrophenylazobenzylchitosan derivatives, as well as the corresponding azophenyl and azophenyl-p-sulfonic acids, were synthesized by coupling N-benzylvchitosan with aryl diazonium salts. The synthesized molecules were analyzed by UV-Vis, FT-IR, 1H-NMR and 15N-NMR spectroscopy. The capacity of copper chelation by these materials was studied by AAS. Chitosan and the derivatives were subjected to hydrolysis and the products were analyzed by ESI(+)-MS and GC-MS, confirming the formation of N-benzyl chitosan. Furthermore, the MS results indicate that a nucleophilic aromatic substitution (SnAr) reaction occurs under hydrolysis conditions, yielding chloroaniline from N-p-bromo-, and N-p-nitrophenylazo-benzylchitosan as well as bromoaniline from N-p-chloro-, and N-p-nitrophenylazobenzyl-chitosan.

Cardioprotective Mechanism Of S-nitroso-n-acetylcysteine Via S-nitrosated Betadrenoceptor-2 In The Ldlr-/- Mice.

Previous studies from our group have demonstrated the protective effect of S-nitroso-N-acetylcysteine (SNAC) on the cardiovascular system in dyslipidemic LDLr-/- mice that develop atheroma and left ventricular hypertrophy after 15 days on a high fat diet. We have shown that SNAC treatment attenuates plaque development via the suppression of vascular oxidative stress and protects the heart from structural and functional myocardial alterations, such as heart arrhythmia, by reducing cardiomyocyte sensitivity to catecholamines. Here we investigate the ability of SNAC to modulate oxidative stress and cell survival in cardiomyocytes during remodeling and correlation with β₂-AR signaling in mediating this protection. Ventricular superoxide (O₂⁻) and hydrogen peroxide (H₂O₂) generation was measured by HPLC methods to allow quantification of dihydroethidium (DHE) products. Ventricular histological sections were stained using terminal dUTP nick-end labeling (TUNEL) to identify nuclei with DNA degradation (apoptosis) and this was confirmed by Western blot for cleaved caspase-3 and caspase-7 protein expression. The findings show that O₂⁻ and H₂O₂ production and also cell apoptosis were increased during left ventricular hypertrophy (LVH). SNAC treatment reduced oxidative stress during on cardiac remodeling, measured by decreased H₂O₂ and O₂⁻ production (65% and 52%, respectively), and a decrease in the ratio of p-Ser1177 eNOS/total eNOS. Left ventricle (LV) from SNAC-treated mice revealed a 4-fold increase in β₂-AR expression associated with coupling change to Gi; β₂-ARs-S-nitrosation (β₂-AR-SNO) increased 61%, while apoptosis decreased by 70%. These results suggest that the cardio-protective effect of SNAC treatment is primarily through its anti-oxidant role and is associated with β₂-ARs overexpression and β₂-AR-SNO via an anti-apoptotic pathway.

Enhanced Glucose-induced Intracellular Signaling Promotes Insulin Hypersecretion: Pancreatic Beta-cell Functional Adaptations In A Model Of Genetic Obesity And Prediabetes.

Obesity is associated with insulin resistance and is known to be a risk factor for type-2 diabetes. In obese individuals, pancreatic beta-cells try to compensate for the increased insulin demand in order to maintain euglycemia. Most studies have reported that this adaptation is due to morphological changes. However, the involvement of beta-cell functional adaptations in this process needs to be clarified. For this purpose, we evaluated different key steps in the glucose-stimulated insulin secretion (GSIS) in intact islets from female ob/ob obese mice and lean controls. Obese mice showed increased body weight, insulin resistance, hyperinsulinemia, glucose intolerance and fed hyperglycemia. Islets from ob/ob mice exhibited increased glucose-induced mitochondrial activity, reflected by enhanced NAD(P)H production and mitochondrial membrane potential hyperpolarization. Perforated patch-clamp examination of beta-cells within intact islets revealed several alterations in the electrical activity such as increased firing frequency and higher sensitivity to low glucose concentrations. A higher intracellular Ca(2+) mobilization in response to glucose was also found in ob/ob islets. Additionally, they displayed a change in the oscillatory pattern and Ca(2+) signals at low glucose levels. Capacitance experiments in intact islets revealed increased exocytosis in individual ob/ob beta-cells. All these up-regulated processes led to increased GSIS. In contrast, we found a lack of beta-cell Ca(2+) signal coupling, which could be a manifestation of early defects that lead to beta-cell malfunction in the progression to diabetes. These findings indicate that beta-cell functional adaptations are an important process in the compensatory response to obesity.