Modelling of combustion and sorbent reactions in three-dimensional flow environment of a circulating fluidized bed furnace

This thesis presents a three-dimensional, semi-empirical, steady state model for simulating the combustion, gasification, and formation of emissions in circulating fluidized bed (CFB) processes. In a large-scale CFB furnace, the local feeding of fuel, air, and other input materials, as well as the limited mixing rate of different reactants produce inhomogeneous process conditions. To simulate the real conditions, the furnace should be modelled three-dimensionally or the three-dimensional effects should be taken into account. The only available methods for simulating the large CFB furnaces three-dimensionally are semi-empirical models, which apply a relatively coarse calculation mesh and a combination of fundamental conservation equations, theoretical models and empirical correlations. The number of such models is extremely small. The main objective of this work was to achieve a model which can be applied to calculating industrial scale CFB boilers and which can simulate all the essential sub-phenomena: fluid dynamics, reactions, the attrition of particles, and heat transfer. The core of the work was to develop the model frame and the required sub-models for determining the combustion and sorbent reactions. The objective was reached, and the developed model was successfully used for studying various industrial scale CFB boilers combusting different types of fuel. The model for sorbent reactions, which includes the main reactions for calcitic limestones, was applied for studying the new possible phenomena occurring in the oxygen-fired combustion. The presented combustion and sorbent models and principles can be utilized in other model approaches as well, including other empirical and semi-empirical model approaches, and CFD based simulations. The main achievement is the overall model frame which can be utilized for the further development and testing of new sub-models and theories, and for concentrating the knowledge gathered from the experimental work carried out at bench scale, pilot scale and industrial scale apparatus, and from the computational work performed by other modelling methods.

A Farewell to Flat Biology. Three-dimensional Cell Culture Models in Cancer Drug Target Identification and Validation

Cells of epithelial origin, e.g. from breast and prostate cancers, effectively differentiate into complex multicellular structures when cultured in three-dimensions (3D) instead of conventional two-dimensional (2D) adherent surfaces. The spectrum of different organotypic morphologies is highly dependent on the culture environment that can be either non-adherent or scaffold-based. When embedded in physiological extracellular matrices (ECMs), such as laminin-rich basement membrane extracts, normal epithelial cells differentiate into acinar spheroids reminiscent of glandular ductal structures. Transformed cancer cells, in contrast, typically fail to undergo acinar morphogenic patterns, forming poorly differentiated or invasive multicellular structures. The 3D cancer spheroids are widely accepted to better recapitulate various tumorigenic processes and drug responses. So far, however, 3D models have been employed predominantly in the Academia, whereas the pharmaceutical industry has yet to adopt a more widely and routine use. This is mainly due to poor characterisation of cell models, lack of standardised workflows and high throughput cell culture platforms, and the availability of proper readout and quantification tools. In this thesis, a complete workflow has been established entailing well-characterised 3D cell culture models for prostate cancer, a standardised 3D cell culture routine based on high-throughput-ready platform, automated image acquisition with concomitant morphometric image analysis, and data visualisation, in order to enable large-scale high-content screens. Our integrated suite of software and statistical analysis tools were optimised and validated using a comprehensive panel of prostate cancer cell lines and 3D models. The tools quantify multiple key cancer-relevant morphological features, ranging from cancer cell invasion through multicellular differentiation to growth, and detect dynamic changes both in morphology and function, such as cell death and apoptosis, in response to experimental perturbations including RNA interference and small molecule inhibitors. Our panel of cell lines included many non-transformed and most currently available classic prostate cancer cell lines, which were characterised for their morphogenetic properties in 3D laminin-rich ECM. The phenotypes and gene expression profiles were evaluated concerning their relevance for pre-clinical drug discovery, disease modelling and basic research. In addition, a spontaneous model for invasive transformation was discovered, displaying a highdegree of epithelial plasticity. This plasticity is mediated by an abundant bioactive serum lipid, lysophosphatidic acid (LPA), and its receptor LPAR1. The invasive transformation was caused by abrupt cytoskeletal rearrangement through impaired G protein alpha 12/13 and RhoA/ROCK, and mediated by upregulated adenylyl cyclase/cyclic AMP (cAMP)/protein kinase A, and Rac/ PAK pathways. The spontaneous invasion model tangibly exemplifies the biological relevance of organotypic cell culture models. Overall, this thesis work underlines the power of novel morphometric screening tools in drug discovery.

Effect of wave frequency on the nonlinear interaction between Görtler vortices and three-dimensional Tollmien-Schlichting waves

The nonlinear interaction between Görtler vortices (GV) and three-dimensional Tollmien-Schlichting (TS) waves nonlinear interaction is studied with a spatial, nonparallel model based on the Parabolized Stability Equations (PSE). In this investigation the effect of TS wave frequency on the nonlinear interaction is studied. As verified in previous investigations using the same numerical model, the relative amplitudes and growth rates are the dominant parameters in GV/TS wave interaction. In this sense, the wave frequency influence is important in defining the streamwise distance traveled by the disturbances in the unstable region of the stability diagram and in defining the amplification rates that they go through.

Remote sensing for three-dimensional modelling of hydromorphology

Successful management of rivers requires an understanding of the fluvial processes that govern them. This, in turn cannot be achieved without a means of quantifying their geomorphology and hydrology and the spatio-temporal interactions between them, that is, their hydromorphology. For a long time, it has been laborious and time-consuming to measure river topography, especially in the submerged part of the channel. The measurement of the flow field has been challenging as well, and hence, such measurements have long been sparse in natural environments. Technological advancements in the field of remote sensing in the recent years have opened up new possibilities for capturing synoptic information on river environments. This thesis presents new developments in fluvial remote sensing of both topography and water flow. A set of close-range remote sensing methods is employed to eventually construct a high-resolution unified empirical hydromorphological model, that is, river channel and floodplain topography and three-dimensional areal flow field. Empirical as well as hydraulic theory-based optical remote sensing methods are tested and evaluated using normal colour aerial photographs and sonar calibration and reference measurements on a rocky-bed sub-Arctic river. The empirical optical bathymetry model is developed further by the introduction of a deep-water radiance parameter estimation algorithm that extends the field of application of the model to shallow streams. The effect of this parameter on the model is also assessed in a study of a sandy-bed sub-Arctic river using close-range high-resolution aerial photography, presenting one of the first examples of fluvial bathymetry modelling from unmanned aerial vehicles (UAV). Further close-range remote sensing methods are added to complete the topography integrating the river bed with the floodplain to create a seamless high-resolution topography. Boat- cart- and backpack-based mobile laser scanning (MLS) are used to measure the topography of the dry part of the channel at a high resolution and accuracy. Multitemporal MLS is evaluated along with UAV-based photogrammetry against terrestrial laser scanning reference data and merged with UAV-based bathymetry to create a two-year series of seamless digital terrain models. These allow the evaluation of the methodology for conducting high-resolution change analysis of the entire channel. The remote sensing based model of hydromorphology is completed by a new methodology for mapping the flow field in 3D. An acoustic Doppler current profiler (ADCP) is deployed on a remote-controlled boat with a survey-grade global navigation satellite system (GNSS) receiver, allowing the positioning of the areally sampled 3D flow vectors in 3D space as a point cloud and its interpolation into a 3D matrix allows a quantitative volumetric flow analysis. Multitemporal areal 3D flow field data show the evolution of the flow field during a snow-melt flood event. The combination of the underwater and dry topography with the flow field yields a compete model of river hydromorphology at the reach scale.

Variability of the Atlantic thermohaline circulation described by three-dimensional empirical orthogonal functions

We describe the use of bivariate 3d empirical orthogonal functions (EOFs) in characterising low frequency variability of the Atlantic thermohaline circulation (THC) in the Hadley Centre global climate model, HadCM3. We find that the leading two modes are well correlated with an index of the meridional overturning circulation (MOC) on decadal timescales, with the leading mode alone accounting for 54% of the decadal variance. Episodes of coherent oscillations in the sub-space of the leading EOFs are identified; these episodes are of great interest for the predictability of the THC, and could indicate the existence of different regimes of natural variability. The mechanism identified for the multi-decadal variability is an internal ocean mode, dominated by changes in convection in the Nordic Seas, which lead the changes in the MOC by a few years. Variations in salinity transports from the Arctic and from the North Atlantic are the main feedbacks which control the oscillation. This mode has a weak feedback onto the atmosphere and hence a surface climatic influence. Interestingly, some of these climate impacts lead the changes in the overturning. There are also similarities to observed multi-decadal climate variability.

Monitoring and modelling the three-dimensional flow of water under drip irrigation

The interpretation of soil water dynamics under drip irrigation systems is relevant for crop production as well as on water use and management. In this study a three-dimensional representation of the flow of water under drip irrigation is presented. The work includes analysis of the water balance at point scale as well as area-average, exploring uncertainties in water balance estimations depending on the number of locations sampled. The water flow was monitored by detailed profile water content measurements before irrigation, after irrigation and 24 h later with a dense array of soil moisture access tubes radially distributed around selected drippers. The objective was to develop a methodology that could be used on selected occasions to obtain 'snap shots' of the detailed three-dimensional patterns of soil moisture. Such patterns are likely to be very complex, as spatial variability will be induced for a number of reasons, such as strong horizontal gradients in soil moisture, variations between individual sources in the amount of water applied and spatial variability is soil hydraulic properties. Results are compared with a widely used numerical model, Hydrus-2D. The observed dynamic of the water content distribution is in good agreement with model simulations, although some discrepancies concerning the horizontal distribution of the irrigation bulb are noted due to soil heterogeneity. (c) 2006 Elsevier B.V. All rights reserved.

Object-based three-dimensional X-ray imaging

A form of three-dimensional X-ray imaging, called Object 3-D, is introduced, where the relevant subject material is represented as discrete ‘objects’. The surface of each such object is derived accurately from the projections of its outline, and of its other discontinuities, in about ten conventional X-ray views, distributed in solid angle. This technique is suitable for many applications, and permits dramatic savings in radiation exposure and in data acquisition and manipulation. It is well matched to user-friendly interactive displays.

Three-dimensional random Voronoi tessellations: From cubic crystal lattices to Poisson point processes

We perturb the SC, BCC, and FCC crystal structures with a spatial Gaussian noise whose adimensional strength is controlled by the parameter a, and analyze the topological and metrical properties of the resulting Voronoi Tessellations (VT). The topological properties of the VT of the SC and FCC crystals are unstable with respect to the introduction of noise, because the corresponding polyhedra are geometrically degenerate, whereas the tessellation of the BCC crystal is topologically stable even against noise of small but finite intensity. For weak noise, the mean area of the perturbed BCC and FCC crystals VT increases quadratically with a. In the case of perturbed SCC crystals, there is an optimal amount of noise that minimizes the mean area of the cells. Already for a moderate noise (a>0.5), the properties of the three perturbed VT are indistinguishable, and for intense noise (a>2), results converge to the Poisson-VT limit. Notably, 2-parameter gamma distributions are an excellent model for the empirical of of all considered properties. The VT of the perturbed BCC and FCC structures are local maxima for the isoperimetric quotient, which measures the degre of sphericity of the cells, among space filling VT. In the BCC case, this suggests a weaker form of the recentluy disproved Kelvin conjecture. Due to the fluctuations of the shape of the cells, anomalous scalings with exponents >3/2 is observed between the area and the volumes of the cells, and, except for the FCC case, also for a->0. In the Poisson-VT limit, the exponent is about 1.67. As the number of faces is positively correlated with the sphericity of the cells, the anomalous scaling is heavily reduced when we perform powerlaw fits separately on cells with a specific number of faces.

Fractional order modeling of large three-dimensional RC networks

An incidence matrix analysis is used to model a three-dimensional network consisting of resistive and capacitive elements distributed across several interconnected layers. A systematic methodology for deriving a descriptor representation of the network with random allocation of the resistors and capacitors is proposed. Using a transformation of the descriptor representation into standard state-space form, amplitude and phase admittance responses of three-dimensional random RC networks are obtained. Such networks display an emergent behavior with a characteristic Jonscher-like response over a wide range of frequencies. A model approximation study of these networks is performed to infer the admittance response using integral and fractional order models. It was found that a fractional order model with only seven parameters can accurately describe the responses of networks composed of more than 70 nodes and 200 branches with 100 resistors and 100 capacitors. The proposed analysis can be used to model charge migration in amorphous materials, which may be associated to specific macroscopic or microscopic scale fractal geometrical structures in composites displaying a viscoelastic electromechanical response, as well as to model the collective responses of processes governed by random events described using statistical mechanics.

Comparison of polar ozone loss rates simulated by one-dimensional and three-dimensional models with Match observations in recent Antarctic and Arctic winters

Simulations of ozone loss rates using a three-dimensional chemical transport model and a box model during recent Antarctic and Arctic winters are compared with experimental loss rates. The study focused on the Antarctic winter 2003, during which the first Antarctic Match campaign was organized, and on Arctic winters 1999/2000, 2002/2003. The maximum ozone loss rates retrieved by the Match technique for the winters and levels studied reached 6 ppbv/sunlit hour and both types of simulations could generally reproduce the observations at 2-sigma error bar level. In some cases, for example, for the Arctic winter 2002/2003 at 475 K level, an excellent agreement within 1-sigma standard deviation level was obtained. An overestimation was also found with the box model simulation at some isentropic levels for the Antarctic winter and the Arctic winter 1999/2000, indicating an overestimation of chlorine activation in the model. Loss rates in the Antarctic show signs of saturation in September, which have to be considered in the comparison. Sensitivity tests were performed with the box model in order to assess the impact of kinetic parameters of the ClO-Cl2O2 catalytic cycle and total bromine content on the ozone loss rate. These tests resulted in a maximum change in ozone loss rates of 1.2 ppbv/sunlit hour, generally in high solar zenith angle conditions. In some cases, a better agreement was achieved with fastest photolysis of Cl2O2 and additional source of total inorganic bromine but at the expense of overestimation of smaller ozone loss rates derived later in the winter.

Mobile-to-mobile MIMO transmit-receive diversity systems: analysis and performance in three-dimensional double-correlated channels

Mobile-to-mobile (M-to-M) communications are expected to play a crucial role in future wireless systems and networks. In this paper, we consider M-to-M multiple-input multiple-output (MIMO) maximal ratio combining system and assess its performance in spatially correlated channels. The analysis assumes double-correlated Rayleigh-and-Lognormal fading channels and is performed in terms of average symbol error probability, outage probability, and ergodic capacity. To obtain the receive and transmit spatial correlation functions needed for the performance analysis, we used a three-dimensional (3D) M-to-M MIMO channel model, which takes into account the effects of fast fading and shadowing. The expressions for the considered metrics are derived as a function of the average signal-to-noise ratio per receive antenna in closed-form and are further approximated using the recursive adaptive Simpson quadrature method. Numerical results are provided to show the effects of system parameters, such as distance between antenna elements, maximum elevation angle of scatterers, orientation angle of antenna array in the x–y plane, angle between the x–y plane and the antenna array orientation, and degree of scattering in the x–y plane, on the system performance. Copyright © 2011 John Wiley & Sons, Ltd.

The three-dimensional morphology of simulated and observed convective storms over southern England

A set of high-resolution radar observations of convective storms has been collected to evaluate such storms in the UK Met Office Unified Model during the DYMECS project (Dynamical and Microphysical Evolution of Convective Storms). The 3-GHz Chilbolton Advanced Meteorological Radar was set up with a scan-scheduling algorithm to automatically track convective storms identified in real-time from the operational rainfall radar network. More than 1,000 storm observations gathered over fifteen days in 2011 and 2012 are used to evaluate the model under various synoptic conditions supporting convection. In terms of the detailed three-dimensional morphology, storms in the 1500-m grid-length simulations are shown to produce horizontal structures a factor 1.5–2 wider compared to radar observations. A set of nested model runs at grid lengths down to 100m show that the models converge in terms of storm width, but the storm structures in the simulations with the smallest grid lengths are too narrow and too intense compared to the radar observations. The modelled storms were surrounded by a region of drizzle without ice reflectivities above 0 dBZ aloft, which was related to the dominance of ice crystals and was improved by allowing only aggregates as an ice particle habit. Simulations with graupel outperformed the standard configuration for heavy-rain profiles, but the storm structures were a factor 2 too wide and the convective cores 2 km too deep.

Fast three dimensional r-adaptive mesh redistribution

This paper describes a fast and reliable method for redistributing a computational mesh in three dimensions which can generate a complex three dimensional mesh without any problems due to mesh tangling. The method relies on a three dimensional implementation of the parabolic Monge–Ampère (PMA) technique, for finding an optimally transported mesh. The method for implementing PMA is described in detail and applied to both static and dynamic mesh redistribution problems, studying both the convergence and the computational cost of the algorithm. The algorithm is applied to a series of problems of increasing complexity. In particular very regular meshes are generated to resolve real meteorological features (derived from a weather forecasting model covering the UK area) in grids with over 2×107 degrees of freedom. The PMA method computes these grids in times commensurate with those required for operational weather forecasting.

Na5(Ga4S)(GaS4)3·6H2O: a three-dimensional thiogallate containing a novel octahedral building block

The new thiogallate Na5(Ga4S)(GaS4)3·6H2O has been prepared solvothermally, using 3,5-dimethyl pyridine as a solvent, and characterised by powder and single crystal X-ray diffraction. This material, which exhibits a three-dimensional crystal structure, crystallises in the cubic space group View the MathML sourceF4¯3c (a = 17.557(4) Å). The crystal structure contains octahedral building blocks [Ga4S (GaS4)6]20−, linked into a three-dimensional network with a perovskite-type topology, and sodium hydrate clusters, [Na5(H2O)6]5+, filling the cavities in the [Ga4S(GaS4)6/2]5− framework. UV–Vis diffuse reflectance measurements indicate that this material is a wide band gap semiconductor, with a band gap of ca. 4.4 eV.

Understanding three-dimensional effects in polarized observations with the ground-based ADMIRARI radiometer during the CHUVA campaign

Measurements of down-welling microwave radiation from raining clouds performed with the Advanced Microwave Radiometer for Rain Identification (ADMIRARI) radiometer at 10.7-21-36.5 GHz during the Global Precipitation Measurement Ground Validation ""Cloud processes of the main precipitation systems in Brazil: A contribution to cloud resolving modeling and to the Global Precipitation Measurement"" (CHUVA) campaign held in Brazil in March 2010 represent a unique test bed for understanding three-dimensional (3D) effects in microwave radiative transfer processes. While the necessity of accounting for geometric effects is trivial given the slant observation geometry (ADMIRARI was pointing at a fixed 30 elevation angle), the polarization signal (i.e., the difference between the vertical and horizontal brightness temperatures) shows ubiquitousness of positive values both at 21.0 and 36.5 GHz in coincidence with high brightness temperatures. This signature is a genuine and unique microwave signature of radiation side leakage which cannot be explained in a 1D radiative transfer frame but necessitates the inclusion of three-dimensional scattering effects. We demonstrate these effects and interdependencies by analyzing two campaign case studies and by exploiting a sophisticated 3D radiative transfer suited for dichroic media like precipitating clouds.