Numerical study of the enlarged O(5) symmetry of the 3D antiferromagnetic RP^(2) spin model

We investigate by means of Monte Carlo simulation and finite-size scaling analysis the critical properties of the three dimensional O (5) non-linear σ model and of the antiferromagnetic RP^(2) model, both of them regularized on a lattice. High accuracy estimates are obtained for the critical exponents, universal dimensionless quantities and critical couplings. It is concluded that both models belong to the same universality class, provided that rather non-standard identifications are made for the momentum-space propagator of the RP^(2) model. We have also investigated the phase diagram of the RP^(2) model extended by a second-neighbor interaction. A rich phase diagram is found, where most of the phase transitions are of the first order.

Application of Numerical Methods to Study Arrangement and Fracture of Lithium-Ion Microstructure

The focus of this work is to develop and employ numerical methods that provide characterization of granular microstructures, dynamic fragmentation of brittle materials, and dynamic fracture of three-dimensional bodies.

We first propose the fabric tensor formalism to describe the structure and evolution of lithium-ion electrode microstructure during the calendaring process. Fabric tensors are directional measures of particulate assemblies based on inter-particle connectivity, relating to the structural and transport properties of the electrode. Applying this technique to X-ray computed tomography of cathode microstructure, we show that fabric tensors capture the evolution of the inter-particle contact distribution and are therefore good measures for the internal state of and electronic transport within the electrode.

We then shift focus to the development and analysis of fracture models within finite element simulations. A difficult problem to characterize in the realm of fracture modeling is that of fragmentation, wherein brittle materials subjected to a uniform tensile loading break apart into a large number of smaller pieces. We explore the effect of numerical precision in the results of dynamic fragmentation simulations using the cohesive element approach on a one-dimensional domain. By introducing random and non-random field variations, we discern that round-off error plays a significant role in establishing a mesh-convergent solution for uniform fragmentation problems. Further, by using differing magnitudes of randomized material properties and mesh discretizations, we find that employing randomness can improve convergence behavior and provide a computational savings.

The Thick Level-Set model is implemented to describe brittle media undergoing dynamic fragmentation as an alternative to the cohesive element approach. This non-local damage model features a level-set function that defines the extent and severity of degradation and uses a length scale to limit the damage gradient. In terms of energy dissipated by fracture and mean fragment size, we find that the proposed model reproduces the rate-dependent observations of analytical approaches, cohesive element simulations, and experimental studies.

Lastly, the Thick Level-Set model is implemented in three dimensions to describe the dynamic failure of brittle media, such as the active material particles in the battery cathode during manufacturing. The proposed model matches expected behavior from physical experiments, analytical approaches, and numerical models, and mesh convergence is established. We find that the use of an asymmetrical damage model to represent tensile damage is important to producing the expected results for brittle fracture problems.

The impact of this work is that designers of lithium-ion battery components can employ the numerical methods presented herein to analyze the evolving electrode microstructure during manufacturing, operational, and extraordinary loadings. This allows for enhanced designs and manufacturing methods that advance the state of battery technology. Further, these numerical tools have applicability in a broad range of fields, from geotechnical analysis to ice-sheet modeling to armor design to hydraulic fracturing.

Time-dependency of Rocks and Implications Associated with Tunnelling

The formulation of a geotechnical model and the associated prediction of the mechanical behaviour is a challenge engineers need to overcome in order to optimize tunnel design and meet project requirements. Special challenges arise in cases where rocks and rockmasses are susceptible to time-effects and time-dependent processes govern. Progressive rockmass deformation and instability, time-dependent overloading of support and delayed failures are commonly the result of time-dependent phenomena. The research work presented in this thesis serves as an attempt to provide more insight into the time-dependent behaviour of rocks. Emphasis is given on investigating and analyzing creep deformation and time-dependent stress relaxation phenomenon at the laboratory scale and in-depth analyses are presented. This thesis further develops the understanding of these phenomena and practical yet scientific tools for estimating and predicting the long-term strength and the maximum stress relaxation of rock materials are proposed. The identification of the existence of three distinct behavioural stages during stress relaxation is presented and discussed. The main observations associated with time-dependent behaviour are employed in numerical analyses and applied at the tunnel scale. A new approach for simulating and capturing the time-dependent behaviour coupled with the tunnel advancement effect is also developed and analyzed. Guidance is provided to increase the understanding of the support-rockmass interaction and the main implications and significance of time-dependent behaviour associated with rock tunnelling are discussed. The work presented in this thesis advances the scientific understanding of time-dependent rock and rockmass behaviour, increases the awareness of how such phenomena are captured numerically, and lays out a framework for dealing with such deformations when predicting tunnel deformations. Practical aspects of this thesis are also presented, which will increase their usage in the associated industries and close the gap between the scientific and industry communities.

Sedimentology of a Middle Jurassic Base-of-Slope environment, Cutri Formation, Mallorca

The Cutri Formation’s, type location, exposed in the NW of Mallorca, Spain has previously been described by Álvaro et al., (1989) and further interpreted by Abbots (1989) unpublished PhD thesis as a base-of-slope carbonate apron. Incorporating new field and laboratory analysis this paper enhances this interpretation. From this analysis, it can be shown without reasonable doubt that the Cutri Formation was deposited in a carbonate base-of-slope environment on the palaeowindward side of a Mid-Jurassic Tethyan platform. Key evidence such as laterally extensive exposures, abundant deposits of calciturbidtes and debris flows amongst hemipelagic deposits strongly support this interpretation.

Development of a model to predict the life of pneumatic conveyor bends subject to erosive wear

The erosion processes resulting from flow of fluids (gas-solid or liquid-solid) are encountered in nature and many industrial processes. The common feature of these erosion processes is the interaction of the fluid (particle) with its boundary thus resulting in the loss of material from the surface. This type of erosion in detrimental to the equipment used in pneumatic conveying systems. The puncture of pneumatic conveyor bends in industry causes several problems. Some of which are: (1) Escape of the conveyed product causing health and dust hazard; (2) Repairing and cleaning up after punctures necessitates shutting down conveyors, which will affect the operation of the plant, thus reducing profitability. The most common occurrence of process failure in pneumatic conveying systems is when pipe sections at the bends wear away and puncture. The reason for this is particles of varying speed, shape, size and material properties strike the bend wall with greater intensity than in straight sections of the pipe. Currently available models for predicting the lifetime of bends are inaccurate (over predict by 80%. The provision of an accurate predictive method would lead to improvements in the structure of the planned maintenance programmes of processes, thus reducing unplanned shutdowns and ultimately the downtime costs associated with these unplanned shutdowns. This is the main motivation behind the current research. The paper reports on two aspects of the first phases of the study-undertaken for the current project. These are (1) Development and implementation; and (2) Testing of the modelling environment. The model framework encompasses Computational Fluid Dynamics (CFD) related engineering tools, based on Eulerian (gas) and Lagrangian (particle) approaches to represent the two distinct conveyed phases, to predict the lifetime of conveyor bends. The method attempts to account for the effect of erosion on the pipe wall via particle impacts, taking into account the angle of attack, impact velocity, shape/size and material properties of the wall and conveyed material, within a CFD framework. Only a handful of researchers use CFD as the basis of predicting the particle motion, see for example [1-4] . It is hoped that this would lead to more realistic predictions of the wear profile. Results, for two, three-dimensional test cases using the commercially available CFD PHOENICS are presented. These are reported in relation to the impact intensity and sensitivity to the inlet particle distributions.

Formulation and analysis of a diffusion-velocity particle model for transport-dispersion equations

The modelling of diffusive terms in particle methods is a delicate matter and several models were proposed in the literature to take such terms into account. The diffusion velocity method (DVM), originally designed for the diffusion of passive scalars, turns diffusive terms into convective ones by expressing them as a divergence involving a so-called diffusion velocity. In this paper, DVM is extended to the diffusion of vectorial quantities in the three-dimensional Navier–Stokes equations, in their incompressible, velocity–vorticity formulation. The integration of a large eddy simulation (LES) turbulence model is investigated and a DVM general formulation is proposed. Either with or without LES, a novel expression of the diffusion velocity is derived, which makes it easier to approximate and which highlights the analogy with the original formulation for scalar transport. From this statement, DVM is then analysed in one dimension, both analytically and numerically on test cases to point out its good behaviour.

A numerical model for prediction of oil, trajectory due to extraction activity in the north coasts of the Persian Gulf

This thesis considers a three- dimensional numerical model based on 3-D Navier— Stokes and continuity equations involving various wind speeds (North west), water surface levels, horizontal shier stresses, eddy viscosity, densities of oil and gas condensate- water mixture flows. The model is used to simulate the prediction of the surface movement of oil and gas condensate slicks from spill accident in the north coasts of Persian Gulf.

The interaction between two oppositely travelling, horizontally offset, antisymmetric quasi-geostrophic hetons

We investigate numerically the nonlinear interactions between hetons. Hetons are baroclinic structures consisting of two vortices of opposite sign lying at different depths. Hetons are long-lived. They most often translate (they can sometimes rotate) and therefore they can noticeably contribute to the transport of scalar properties in the oceans. Heton interactions can interrupt this translation and thus this transport, by inducing a reconfiguration of interacting hetons into more complex baroclinic multipoles. More specifically, we study here the general case of two hetons, which collide with an offset between their translation axes. For this purpose, we use the point vortex theory, the ellipsoidal vortex model and direct simulations in the three-dimensional quasi-geostrophic contour surgery model. More specifically, this paper shows that there are in general three regimes for the interaction. For small horizontal offsets between the hetons, their vortices recombine as same-depth dipoles which escape at an angle. The angle depends in particular on the horizontal offset. It is a right angle for no offset, and the angle is shallower for small but finite offsets. The second limiting regime is for large horizontal offsets where the two hetons remain the same hetonic structures but are deflected by the weaker mutual interaction. Finally, the intermediate regime is for moderate offsets. This is the regime where the formation of a metastable quadrupole is possible. The formation of this quadrupole greatly restrains transport. Indeed, it constrains the vortices to reside in a closed area. It is shown that the formation of such structures is enhanced by the quasi-periodic deformation of the vortices. Indeed, these structures are nearly unobtainable for singular vortices (point vortices) but may be obtained using deformable, finite-core vortices.

A four-dimensional analysis of the thermal structure in the Gulf of Lion

The Theoretical and Experimental Tomography in the Sea Experiment (THETIS 1) took place in the Gulf of Lion to observe the evolution of the temperature field and the process of deep convection during the 1991-1992 winter. The temperature measurements consist, of moored sensors, conductivity-temperature-depth and expendable bathythermograph surveys, ana acoustic tomography. Because of this diverse data set and since the field evolves rather fast, the analysis uses a unified framework, based on estimation theory and implementing a Kalman filter. The resolution and the errors associated with the model are systematically estimated. Temperature is a good tracer of water masses. The time-evolving three-dimensional view of the field resulting from the analysis shows the details of the three classical convection phases: preconditioning, vigourous convection, and relaxation. In all phases, there is strong spatial nonuniformity, with mesoscale activity, short timescales, and sporadic evidence of advective events (surface capping, intrusions of Levantine Intermediate Water (LIW)). Deep convection, reaching 1500 m, was observed in late February; by late April the field had not yet returned to its initial conditions (strong deficit of LIW). Comparison with available atmospheric flux data shows that advection acts to delay the occurence of convection and confirms the essential role of buoyancy fluxes. For this winter, the deep. mixing results in an injection of anomalously warm water (Delta T similar or equal to 0.03 degrees) to a depth of 1500 m, compatible with the deep warming previously reported.

Towards a predictive model of Ca²⁺ puffs

We investigate key characteristics of Ca²⁺ puffs in deterministic and stochastic frameworks that all incorporate the cellular morphology of IP[subscript]3 receptor channel clusters. In a first step, we numerically study Ca²⁺ liberation in a three dimensional representation of a cluster environment with reaction-diffusion dynamics in both the cytosol and the lumen. These simulations reveal that Ca²⁺ concentrations at a releasing cluster range from 80 µM to 170 µM and equilibrate almost instantaneously on the time scale of the release duration. These highly elevated Ca²⁺ concentrations eliminate Ca²⁺ oscillations in a deterministic model of an IP[subscript]3R channel cluster at physiological parameter values as revealed by a linear stability analysis. The reason lies in the saturation of all feedback processes in the IP[subscript]3R gating dynamics, so that only fluctuations can restore experimentally observed Ca²⁺ oscillations. In this spirit, we derive master equations that allow us to analytically quantify the onset of Ca²⁺ puffs and hence the stochastic time scale of intracellular Ca²⁺ dynamics. Moving up the spatial scale, we suggest to formulate cellular dynamics in terms of waiting time distribution functions. This approach prevents the state space explosion that is typical for the description of cellular dynamics based on channel states and still contains information on molecular fluctuations. We illustrate this method by studying global Ca²⁺ oscillations.

Geologia e geometalurgia dos minérios de fosfato na base do manto de intemperismo da mina do Barreiro, Araxá

Tese (doutorado)—Universidade de Brasília, Instituto de Geociências, Programa de Pós-Graduação em Geologia, 2015.

Specific shear-dependent viscoelastic third-grade fluid model

A specific modified constitutive equation for a third-grade fluid is proposed so that the model be suitable for applications where shear-thinning or shear-thickening may occur. For that, we use the Cosserat theory approach reducing the exact three-dimensional equations to a system depending only on time and on a single spatial variable. This one-dimensional system is obtained by integrating the linear momentum equation over the cross-section of the tube, taking a velocity field approximation provided by the Cosserat theory. From this reduced system, we obtain the unsteady equations for the wall shear stress and mean pressure gradient depending on the volume flow rate, Womersley number, viscoelastic coefficient and flow index over a finite section of the tube geometry with constant circular cross-section.

Inversion of ambient seismic noise HVSR to evaluate velocity and structural models of the Lower Tagus Basin, Portugal

During its history, several significant earthquakes have shaken the Lower Tagus Valley (Portugal). These earthquakes were destructive; some strong earthquakes were produced by large ruptures in offshore structures located southwest of the Portuguese coastline, and other moderate earthquakes were produced by local faults. In recent years, several studies have successfully obtained strong-ground motion syntheses for the Lower Tagus Valley using the finite difference method. To confirm the velocity model of this sedimentary basin obtained from geophysical and geological data, we analysed the ambient seismic noise measurements by applying the horizontal to vertical spectral ratio (HVSR) method. This study reveals the dependence of the frequency and amplitude of the low-frequency (HVSR) peaks (0.2–2 Hz) on the sediment thickness. We have obtained the depth of the Cenozoic basement along a profile transversal to the basin by the inversion of these ratios, imposing constraints from seismic reflection, boreholes, seismic sounding and gravimetric and magnetic potentials. This technique enables us to improve the existing three-dimensional model of the Lower Tagus Valley structure. The improved model will be decisive for the improvement of strong motion predictions in the earthquake hazard analysis of this highly populated basin. The methodology discussed can be applied to any other sedimentary basin.

A 3D biomimetic in vitro model: a novel strategy to investigate glioma biology

Gliomas are one of the most frequent primary malignant brain tumors. Acquisition of stem-like features likely contributes to the malignant nature of high-grade gliomas and may be responsible for the initiation, growth, and recurrence of these tumors. In this regard, although the traditional 2D cell culture system has been widely used in cancer research, it shows limitations in maintaining the stemness properties of cancer and in mimicking the in vivo microenvironment. In order to overcome these limitations, different three-dimensional (3D) culture systems have been developed to mimic better the tumor microenvironment. Cancer cells cultured in 3D structures may represent a more reliable in vitro model due to increased cell-cell and cell-extracellular matrix (ECM) interaction. Several attempts to recreate brain cancer tissue in vitro are described in literature. However, to date, it is still unclear which main characteristics the ideal model should reproduce. The overall goal of this project was the development of a 3D in vitro model able to reproduce the brain ECM microenvironment and to recapitulate pathological condition for the study of tumor stroma interactions, tumor invasion ability, and molecular phenotype of glioma cells. We performed an in silico bioinformatic analysis using GEPIA2 Software to compare the expression level of seven matrix protein in the LGG tumors with healthy tissues. Then, we carried out a FFPE retrospective study in order to evaluate the percentage of expression of selected proteins. Thus, we developed a 3D scaffold composed by Hyaluronic Acid and Collagen IV in a ratio of 50:50. We used two astrocytoma cell lines, HTB-12 and HTB-13. In conclusion, we developed an in vitro 3D model able to reproduce the composition of brain tumor ECM, demonstrating that it is a feasible platform to investigate the interaction between tumor cells and the matrix.

Hyperhoneycomb Iridate β-li_{2}iro_{3} As A Platform For Kitaev Magnetism.

A complex iridium oxide β-Li_{2}IrO_{3} crystallizes in a hyperhoneycomb structure, a three-dimensional analogue of honeycomb lattice, and is found to be a spin-orbital Mott insulator with J_{eff}=1/2 moment. Ir ions are connected to the three neighboring Ir ions via Ir-O_{2}-Ir bonding planes, which very likely gives rise to bond-dependent ferromagnetic interactions between the J_{eff}=1/2 moments, an essential ingredient of Kitaev model with a spin liquid ground state. Dominant ferromagnetic interaction between J_{eff}=1/2 moments is indeed confirmed by the temperature dependence of magnetic susceptibility χ(T) which shows a positive Curie-Weiss temperature θ_{CW}∼+40  K. A magnetic ordering with a very small entropy change, likely associated with a noncollinear arrangement of J_{eff}=1/2 moments, is observed at T_{c}=38  K. With the application of magnetic field to the ordered state, a large moment of more than 0.35  μ_{B}/Ir is induced above 3 T, a substantially polarized J_{eff}=1/2 state. We argue that the close proximity to ferromagnetism and the presence of large fluctuations evidence that the ground state of hyperhoneycomb β-Li_{2}IrO_{3} is located in close proximity of a Kitaev spin liquid.