Speed of travelling fronts: Two-dimensional and ballistic dispersal probability distributions

The speed of traveling fronts for a two-dimensional model of a delayed reactiondispersal process is derived analytically and from simulations of molecular dynamics. We show that the one-dimensional (1D) and two-dimensional (2D) versions of a given kernel do not yield always the same speed. It is also shown that the speeds of time-delayed fronts may be higher than those predicted by the corresponding non-delayed models. This result is shown for systems with peaked dispersal kernels which lead to ballistic transport

Development of Color Difference Equations Matching to Human Vision System

Research on color difference evaluation has been active in recent thirty years. Several color difference formulas were developed for industrial applications. The aims of this thesis are to develop the color density which is denoted by comb g and to propose the color density based chromaticity difference formulas. Color density is derived from the discrimination ellipse parameters and color positions in the xy , xyY and CIELAB color spaces, and the color based chromaticity difference formulas are compared with the line element formulas and CIE 2000 color difference formulas. As a result of the thesis, color density represents the perceived color difference accurately, and it could be used to characterize a color by the attribute of perceived color difference from this color.

Estudos espectroscópicos e estruturais dos polímeros de coordenação 2D, ∞[Tb(DPA)(HDPA)] e ∞[Gd(DPA)(HDPA)]

This paper presents the synthesis of the coordination polymers ∞[Ln(DPA)(HDPA)] (DPA=2,6-pyridinedicarboxylate; Ln= Tb and Gd), their structural and spectroscopic properties. The structural study reveals that the ∞[Ln(DPA)(HDPA)] has a single Ln+3 ion coordinated with two H2DPA ligands in tridentade coordination mode, while two others H2DPA establish a syn-bridge with a symmetry-related Ln3+, forming a two-dimensional structure. The spectroscopic studies show that ∞[Tb(DPA)(HDPA)] compound has high quantum yield (q x≈ 50.0%), due to the large contribution of radiative decay rate. Moreover triplet level is localized sufficiently over the emitter level 5D4 of theTb3+ ion, avoiding a retrotransference process between these states.

Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans

Azole derivatives are the main therapeutical resource against Candida albicans infection in immunocompromised patients. Nevertheless, the widespread use of azoles has led to reduced effectiveness and selection of resistant strains. In order to guide the development of novel antifungal drugs, 2D-QSAR models based on topological descriptors or molecular fragments were developed for a dataset of 74 molecules. The optimal fragment-based model (r² = 0.88, q² = 0.73 and r²pred = 0.62 with 6PCs) and descriptor-based model (r² = 0.82, q² = 0.79 and r²pred = 0.70 with 2 PCs), when analysed synergically, suggested that the triazolone ring and lipophilic properties are both important to antifungal activity.

Optimization and practical implementation of ultrafast 2D NMR experiments

Ultrafast 2D NMR is a powerful methodology that allows recording of a 2D NMR spectrum in a fraction of second. However, due to the numerous non-conventional parameters involved in this methodology its implementation is no trivial task. Here, an optimized experimental protocol is carefully described to ensure efficient implementation of ultrafast NMR. The ultrafast spectra resulting from this implementation are presented based on the example of two widely used 2D NMR experiments, COSY and HSQC, obtained in 0.2 s and 41 s, respectively.

Separation of Gas Bubbles from Circulation Waters and Pulp Suspensions in Open Channel Flow

The objective of this thesis was to study the removal of gases from paper mill circulation waters experimentally and to provide data for CFD modeling. Flow and bubble size measurements were carried out in a laboratory scale open gas separation channel. Particle Image Velocimetry (PIV) technique was used to measure the gas and liquid flow fields, while bubble size measurements were conducted using digital imaging technique with back light illumination. Samples of paper machine waters as well as a model solution were used for the experiments. The PIV results show that the gas bubbles near the feed position have the tendency to escape from the circulation channel at a faster rate than those bubbles which are further away from the feed position. This was due to an increased rate of bubble coalescence as a result of the relatively larger bubbles near the feed position. Moreover, a close similarity between the measured slip velocities of the paper mill waters and that of literature values was obtained. It was found that due to dilution of paper mill waters, the observed average bubble size was considerably large as compared to the average bubble sizes in real industrial pulp suspension and circulation waters. Among the studied solutions, the model solution has the highest average drag coefficient value due to its relatively high viscosity. The results were compared to a 2D steady sate CFD simulation model. A standard Euler-Euler k-ε turbulence model was used in the simulations. The channel free surface was modeled as a degassing boundary. From the drag models used in the simulations, the Grace drag model gave velocity fields closest to the experimental values. In general, the results obtained from experiments and CFD simulations are in good qualitative agreement.

Magnetic Resonance Experiments with Atomic Hydrogen

In this thesis three experiments with atomic hydrogen (H) at low temperatures T<1 K are presented. Experiments were carried out with two- (2D) and three-dimensional (3D) H gas, and with H atoms trapped in solid H2 matrix. The main focus of this work is on interatomic interactions, which have certain specific features in these three systems considered. A common feature is the very high density of atomic hydrogen, the systems are close to quantum degeneracy. Short range interactions in collisions between atoms are important in gaseous H. The system of H in H₂ differ dramatically because atoms remain fixed in the H₂ lattice and properties are governed by long-range interactions with the solid matrix and with H atoms. The main tools in our studies were the methods of magnetic resonance, with electron spin resonance (ESR) at 128 GHz being used as the principal detection method. For the first time in experiments with H in high magnetic fields and at low temperatures we combined ESR and NMR to perform electron-nuclear double resonance (ENDOR) as well as coherent two-photon spectroscopy. This allowed to distinguish between different types of interactions in the magnetic resonance spectra. Experiments with 2D H gas utilized the thermal compression method in homogeneous magnetic field, developed in our laboratory. In this work methods were developed for direct studies of 3D H at high density, and for creating high density samples of H in H₂. We measured magnetic resonance line shifts due to collisions in the 2D and 3D H gases. First we observed that the cold collision shift in 2D H gas composed of atoms in a single hyperfine state is much smaller than predicted by the mean-field theory. This motivated us to carry out similar experiments with 3D H. In 3D H the cold collision shift was found to be an order of magnitude smaller for atoms in a single hyperfine state than that for a mixture of atoms in two different hyperfine states. The collisional shifts were found to be in fair agreement with the theory, which takes into account symmetrization of the wave functions of the colliding atoms. The origin of the small shift in the 2D H composed of single hyperfine state atoms is not yet understood. The measurement of the shift in 3D H provides experimental determination for the difference of the scattering lengths of ground state atoms. The experiment with H atoms captured in H2 matrix at temperatures below 1 K originated from our work with H gas. We found out that samples of H in H2 were formed during recombination of gas phase H, enabling sample preparation at temperatures below 0.5 K. Alternatively, we created the samples by electron impact dissociation of H₂ molecules in situ in the solid. By the latter method we reached highest densities of H atoms reported so far, 3.5(5)x10¹⁹ cm^-3. The H atoms were found to be stable for weeks at temperatures below 0.5 K. The observation of dipolar interaction effects provides a verification for the density measurement. Our results point to two different sites for H atoms in H2 lattice. The steady-state nuclear polarizations of the atoms were found to be non-thermal. The possibility for further increase of the impurity H density is considered. At higher densities and lower temperatures it might be possible to observe phenomena related to quantum degeneracy in solid.

Methods and Models for Accelerating Dynamic Simulation of Fluid Power Circuits

The objective of this dissertation is to improve the dynamic simulation of fluid power circuits. A fluid power circuit is a typical way to implement power transmission in mobile working machines, e.g. cranes, excavators etc. Dynamic simulation is an essential tool in developing controllability and energy-efficient solutions for mobile machines. Efficient dynamic simulation is the basic requirement for the real-time simulation. In the real-time simulation of fluid power circuits there exist numerical problems due to the software and methods used for modelling and integration. A simulation model of a fluid power circuit is typically created using differential and algebraic equations. Efficient numerical methods are required since differential equations must be solved in real time. Unfortunately, simulation software packages offer only a limited selection of numerical solvers. Numerical problems cause noise to the results, which in many cases leads the simulation run to fail. Mathematically the fluid power circuit models are stiff systems of ordinary differential equations. Numerical solution of the stiff systems can be improved by two alternative approaches. The first is to develop numerical solvers suitable for solving stiff systems. The second is to decrease the model stiffness itself by introducing models and algorithms that either decrease the highest eigenvalues or neglect them by introducing steady-state solutions of the stiff parts of the models. The thesis proposes novel methods using the latter approach. The study aims to develop practical methods usable in dynamic simulation of fluid power circuits using explicit fixed-step integration algorithms. In this thesis, twomechanisms whichmake the systemstiff are studied. These are the pressure drop approaching zero in the turbulent orifice model and the volume approaching zero in the equation of pressure build-up. These are the critical areas to which alternative methods for modelling and numerical simulation are proposed. Generally, in hydraulic power transmission systems the orifice flow is clearly in the turbulent area. The flow becomes laminar as the pressure drop over the orifice approaches zero only in rare situations. These are e.g. when a valve is closed, or an actuator is driven against an end stopper, or external force makes actuator to switch its direction during operation. This means that in terms of accuracy, the description of laminar flow is not necessary. But, unfortunately, when a purely turbulent description of the orifice is used, numerical problems occur when the pressure drop comes close to zero since the first derivative of flow with respect to the pressure drop approaches infinity when the pressure drop approaches zero. Furthermore, the second derivative becomes discontinuous, which causes numerical noise and an infinitely small integration step when a variable step integrator is used. A numerically efficient model for the orifice flow is proposed using a cubic spline function to describe the flow in the laminar and transition areas. Parameters for the cubic spline function are selected such that its first derivative is equal to the first derivative of the pure turbulent orifice flow model in the boundary condition. In the dynamic simulation of fluid power circuits, a tradeoff exists between accuracy and calculation speed. This investigation is made for the two-regime flow orifice model. Especially inside of many types of valves, as well as between them, there exist very small volumes. The integration of pressures in small fluid volumes causes numerical problems in fluid power circuit simulation. Particularly in realtime simulation, these numerical problems are a great weakness. The system stiffness approaches infinity as the fluid volume approaches zero. If fixed step explicit algorithms for solving ordinary differential equations (ODE) are used, the system stability would easily be lost when integrating pressures in small volumes. To solve the problem caused by small fluid volumes, a pseudo-dynamic solver is proposed. Instead of integration of the pressure in a small volume, the pressure is solved as a steady-state pressure created in a separate cascade loop by numerical integration. The hydraulic capacitance V/Be of the parts of the circuit whose pressures are solved by the pseudo-dynamic method should be orders of magnitude smaller than that of those partswhose pressures are integrated. The key advantage of this novel method is that the numerical problems caused by the small volumes are completely avoided. Also, the method is freely applicable regardless of the integration routine applied. The superiority of both above-mentioned methods is that they are suited for use together with the semi-empirical modelling method which necessarily does not require any geometrical data of the valves and actuators to be modelled. In this modelling method, most of the needed component information can be taken from the manufacturer’s nominal graphs. This thesis introduces the methods and shows several numerical examples to demonstrate how the proposed methods improve the dynamic simulation of various hydraulic circuits.

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.

Sulfuric acid - glucose separation using mixed-recycle steady state recycling chromatography

Batch chromatography is a widely used separation technique in a variety of fields meeting difficult separations. Several technologies for improving the performance of chromatography have been studied, including mixed-recycle steady state recycling (MR-SSR) chromatography. Design of MR-SSR has been commonly limited on 100 % purity constraint cases and empirical work. In this study a predictive design method was used to optimize feed pulse size and design a number of experimental MR-SSR separations for a solution of 20 % sulfuric acid and 100 g/L glucose. The design was under target product fraction purities of 98.7 % for H2SO4 and 95 % for glucose. The experiments indicate a maximum of 59 % increase in sulfuric acid productivity and 82 % increase for glucose when compared to corresponding batch separation. Eluent consumption was lowered by approximately 50 % using recycling chromatography. Within this study the target purities and yields set in design were not completely met, and further optimization of the process is deemed necessary.

Low-flow estimates in regions of extrapolation of the regionalization equations: a new concept

ABSTRACT Knowledge of natural water availability, which is characterized by low flows, is essential for planning and management of water resources. One of the most widely used hydrological techniques to determine streamflow is regionalization, but the extrapolation of regionalization equations beyond the limits of sample data is not recommended. This paper proposes a new method for reducing overestimation errors associated with the extrapolation of regionalization equations for low flows. The method is based on the use of a threshold value for the maximum specific low flow discharge estimated at the gauging sites that are used in the regionalization. When a specific low flow, which has been estimated using the regionalization equation, exceeds the threshold value, the low flow can be obtained by multiplying the drainage area by the threshold value. This restriction imposes a physical limit to the low flow, which reduces the error of overestimating flows in regions of extrapolation. A case study was done in the Urucuia river basin, in Brazil, and the results showed the regionalization equation to perform positively in reducing the risk of extrapolation.

Word Equations and Related Topics. Independence, Decidability and Characterizations

The three main topics of this work are independent systems and chains of word equations, parametric solutions of word equations on three unknowns, and unique decipherability in the monoid of regular languages. The most important result about independent systems is a new method giving an upper bound for their sizes in the case of three unknowns. The bound depends on the length of the shortest equation. This result has generalizations for decreasing chains and for more than three unknowns. The method also leads to shorter proofs and generalizations of some old results. Hmelevksii’s theorem states that every word equation on three unknowns has a parametric solution. We give a significantly simplified proof for this theorem. As a new result we estimate the lengths of parametric solutions and get a bound for the length of the minimal nontrivial solution and for the complexity of deciding whether such a solution exists. The unique decipherability problem asks whether given elements of some monoid form a code, that is, whether they satisfy a nontrivial equation. We give characterizations for when a collection of unary regular languages is a code. We also prove that it is undecidable whether a collection of binary regular languages is a code.

Microbusiness: A new social business model to alleviate poverty in developing countries?

Poverty alleviation views have shifted from seeing the poor as victims or as potential consumers, to seeing them as gainers. Social businesses include microfinancing and microfranchising, which engage people at the bottom of the pyramid using business instead of charity. There are, however, social business firms that do not fit to the existing social business model theory. These firms provide markets to poor producers and mix traditional, local craftsmanship with western design. Social business models evolve faster than the academic literature can study them. This study contributes to filling this gap. The purpose of this Master’s thesis is to develop the concept of social business as poverty alleviation method in developing countries. It also aims; 1) to describe the means for poverty alleviation in developing countries; 2) to introduce microbusiness as a social business model; and 3) to examine the challenges of microbusinesses. Qualitative case study is used as a research strategy and theme interviews as a data collecting method. The empirical data is gathered from four interviews of Finnish or Finnish-owned firms that employ microbusiness – Mifuko, Tensira, Mangomaa and Tikau – and this is supported with secondary data including articles on case companies. The results show that microbusiness is a valid new social business model that aims at poverty alleviation by engaging the poor at the bottom of the pyramid. It is possible to map the value proposition, value constellation, and economic and social profit equations of the case firms. Two major types of firms emerge from the results; the first consists of design-oriented firms that emphasize the quality and design of the products, and the second consists of bazaar-like firms whose product portfolio is less sophisticated and who promote more the stories of the products – not the design. All microbusiness firms provide markets, promote traditional handicrafts, form close relationships to their producers, and aim at enhancing lives through their businesses. The attitudes towards social businesses are sometimes negative, but this is changing for the better. In conclusion, microbusiness answers to two different needs at the same time – consumers’ needs for ethical products and the social needs of the producers – but the social need is the ultimate reason why the entrepreneurs started business. Microbusiness continues as a poverty alleviation tool that sees the poor as gainers; by providing them steady employment, microbusiness increases the poor’s self-esteem and enables them for a better living. Academic literature has not been able to offer enough alternative business models to cover all social businesses; the current study contributes to this by concluding that microbusiness is another social business model.

Numerical study of Petrov-Galerkin formulations for the shallow water wave equations

The behavior of Petrov-Galerkin formulations for shallow water wave equations is evaluated numerically considering typical one-dimensional propagation problems. The formulations considered here use stabilizing operators to improve classical Galerkin approaches. Their advantages and disadvantages are pointed out according to the intrinsic time scale (free parameter) which has a particular importance in this kind of problem. The influence of the Courant number and the performance of the formulation in dealing with spurious oscillations are adressed.