Analysis and control of transient spectra using time-dependent density functional theory.

215 p.

Computational analysis and physico-chemical characterization of an inclusion compound between praziquantel and methyl-beta-cyclodextrin for use as an alternative in the treatment of schistosomiasis

Schistosomiasis is still an endemic disease in many regions, with 250 million people infected with Schistosoma and about 500,000 deaths per year. Praziquantel (PZQ) is the drug of choice for schistosomiasis treatment, however it is classified as Class II in the Biopharmaceutics Classification System, as its low solubility hinders its performance in biological systems. The use of cyclodextrins is a useful tool to increase the solubility and bioavailability of drugs. The aim of this work was to prepare an inclusion compound of PZQ and methyl-beta-cyclodextrin (MeCD), perform its physico-chemical characterization, and explore its in vitro cytotoxicity. SEM showed a change of the morphological characteristics of PZQ:MeCD crystals, and IR data supported this finding, with changes after interaction with MeCD including effects on the C-H of the aromatic ring, observed at 758 cm(-1). Differential scanning calorimetry measurements revealed that complexation occurred in a 1:1 molar ratio, as evidenced by the lack of a PZQ transition temperature after inclusion into the MeCD cavity. In solution, the PZQ UV spectrum profile in the presence of MeCD was comparable to the PZQ spectrum in a hydrophobic solvent. Phase solubility diagrams showed that there was a 5.5-fold increase in PZQ solubility, and were indicative of a type A(L) isotherm, that was used to determine an association constant (K(a)) of 140.8 M(-1). No cytotoxicity of the PZQ:MeCD inclusion compound was observed in tests using 3T3 cells. The results suggest that the association of PZQ with MeCD could be a good alternative for the treatment of schistosomiasis.

Low cost 3D global instability analysis and flow sensitivity based on dynamic mode decomposition and high-order numerical tools

We explore the recently developed snapshot-based dynamic mode decomposition (DMD) technique, a matrix-free Arnoldi type method, to predict 3D linear global flow instabilities. We apply the DMD technique to flows confined in an L-shaped cavity and compare the resulting modes to their counterparts issued from classic, matrix forming, linear instability analysis (i.e. BiGlobal approach) and direct numerical simulations. Results show that the DMD technique, which uses snapshots generated by a 3D non-linear incompressible discontinuous Galerkin Navier?Stokes solver, provides very similar results to classical linear instability analysis techniques. In addition, we compare DMD results issued from non-linear and linearised Navier?Stokes solvers, showing that linearisation is not necessary (i.e. base flow not required) to obtain linear modes, as long as the analysis is restricted to the exponential growth regime, that is, flow regime governed by the linearised Navier?Stokes equations, and showing the potential of this type of analysis based on snapshots to general purpose CFD codes, without need of modifications. Finally, this work shows that the DMD technique can provide three-dimensional direct and adjoint modes through snapshots provided by the linearised and adjoint linearised Navier?Stokes equations advanced in time. Subsequently, these modes are used to provide structural sensitivity maps and sensitivity to base flow modification information for 3D flows and complex geometries, at an affordable computational cost. The information provided by the sensitivity study is used to modify the L-shaped geometry and control the most unstable 3D mode.

Analysis and improvement of the envelope, heating and ventilation of a low energy building with district heating

In this thesis project, a building in Vegagatan 12, Gävle has been analysed in order to see why it does consume more energy than it was expected. This building is a low energy building certified by Miljöbyggnad and it should use less than 55kWh/m2 year and nowadays it is using 62.23 kWh/m2. To get the needed data, some information about the building has been gathered, some measurements have been done in the building and some calculations have been done with those measurements. Finally, some possible solutions have been offered to reduce the energy use of the building. Insulating the floor, the pipes and the walls, reducing the indoor temperature in winter... All of these changes need the help of environmentally friendly attitudes, which is a very important fact in low energy buildings.

National Myths and Heroes: a Case of Vytautas the Great in Lithuania

The main focus of the thesis concentrates on nationalism and how it is expressed through national myth and a hero. As a case study for Lithuania the cult of Vytautas the Great is used. Theses present how the myth of Vytautas the Great was created and why particularly the Grand duke became a national symbol. It also examines how main nationalism theories are reflected in this case. The main purpose of the thesis is to find out how this myth matches the needs of the current Lithuanian society – the last year schoolchildren (eighteen – nineteen years old) in particular. The main method used in the empirical part of the thesis is qualitative analysis: primary source material was gathered by using semi – structured interviews and the results were analyzed by employing thematic analysis. The theoretical part of the study presents the core nationalism and ethnic identity theories and describes the concepts of national myth and hero as well as their connection and influence for the society and Lithuanians precisely. In this study nationalism is understood as a phenomenon that holds a nation together and is reflected via certain national symbols such as national myths and heroes by forming a national identity the meaning of which is different for each generation. The analysis of the results in this study has showed that the idea of Vytautas the Great as a national hero – symbol, created in the interwar Lithuanian society has lost its significance for the current schoolchildren and has been replaced by other images. However, at the same time the Grand duke is still perceived as an embodiment of the main national Lithuanian virtues.

Crystallization, preliminary X-ray analysis and molecular-replacement solution of haemoglobin-II from the fish matrinxa (Brycon cephalus)

Haemoglobins constitute a set of proteins with interesting structural and functional properties, especially when the two large animal groups reptiles and fishes are focused on. Here, the crystallization and preliminary X-ray analysis of haemoglobin-II from the South American fish matrinxa (Brycon cephalus) is reported. X-ray diffraction data have been collected to 3.0 Angstrom resolution using synchrotron radiation (LNLS). Crystals were determined to belong to space group P2(1) and preliminary structural analysis revealed the presence of two tetramers in the asymmetric unit. The structure was determined using the standard molecular-replacement technique.

Inter-industry analysis and monetary policy evaluations in the Korean flow of funds accounts

This study mainly aims to provide an inter-industry analysis through the subdivision of various industries in flow of funds (FOF) accounts. Combined with the Financial Statement Analysis data from 2004 and 2005, the Korean FOF accounts are reconstructed to form "from-whom-to-whom" basis FOF tables, which are composed of 115 institutional sectors and correspond to tables and techniques of input–output (I–O) analysis. First, power of dispersion indices are obtained by applying the I–O analysis method. Most service and IT industries, construction, and light industries in manufacturing are included in the first quadrant group, whereas heavy and chemical industries are placed in the fourth quadrant since their power indices in the asset-oriented system are comparatively smaller than those of other institutional sectors. Second, investments and savings, which are induced by the central bank, are calculated for monetary policy evaluations. Industries are bifurcated into two groups to compare their features. The first group refers to industries whose power of dispersion in the asset-oriented system is greater than 1, whereas the second group indicates that their index is less than 1. We found that the net induced investments (NII)–total liabilities ratios of the first group show levels half those of the second group since the former's induced savings are obviously greater than the latter.

STABILITY ANALYSIS AND HAZARD ASSESSMENT OF THE NORTHERN SLOPES OF SAN VICENTE VOLCANO IN CENTRAL EL SALVADOR

Geologic hazards affect the lives of millions of people worldwide every year. El Salvador is a country that is regularly affected by natural disasters, including earthquakes, volcanic eruptions and tropical storms. Additionally, rainfall-induced landslides and debris flows are a major threat to the livelihood of thousands. The San Vicente Volcano in central El Salvador has a recurring and destructive pattern of landslides and debris flows occurring on the northern slopes of the volcano. In recent memory there have been at least seven major destructive debris flows on San Vicente volcano. Despite this problem, there has been no known attempt to study the inherent stability of these volcanic slopes and to determine the thresholds of rainfall that might lead to slope instability. This thesis explores this issue and outlines a suggested method for predicting the likelihood of slope instability during intense rainfall events. The material properties obtained from a field campaign and laboratory testing were used for a 2-D slope stability analysis on a recent landslide on San Vicente volcano. This analysis confirmed that the surface materials of the volcano are highly permeable and have very low shear strength and provided insight into the groundwater table behavior during a rainstorm. The biggest factors on the stability of the slopes were found to be slope geometry, rainfall totals and initial groundwater table location. Using the results from this analysis a stability chart was created that took into account these main factors and provided an estimate of the stability of a slope in various rainfall scenarios. This chart could be used by local authorities in the event of a known extreme rainfall event to help make decisions regarding possible evacuation. Recommendations are given to improve the methodology for future application in other areas as well as in central El Salvador.

Geospatial Data Indexing Analysis and Visualization via Web Services with Autonomic Resource Management

With the exponential growth of the usage of web-based map services, the web GIS application has become more and more popular. Spatial data index, search, analysis, visualization and the resource management of such services are becoming increasingly important to deliver user-desired Quality of Service. First, spatial indexing is typically time-consuming and is not available to end-users. To address this, we introduce TerraFly sksOpen, an open-sourced an Online Indexing and Querying System for Big Geospatial Data. Integrated with the TerraFly Geospatial database [1-9], sksOpen is an efficient indexing and query engine for processing Top-k Spatial Boolean Queries. Further, we provide ergonomic visualization of query results on interactive maps to facilitate the user’s data analysis. Second, due to the highly complex and dynamic nature of GIS systems, it is quite challenging for the end users to quickly understand and analyze the spatial data, and to efficiently share their own data and analysis results with others. Built on the TerraFly Geo spatial database, TerraFly GeoCloud is an extra layer running upon the TerraFly map and can efficiently support many different visualization functions and spatial data analysis models. Furthermore, users can create unique URLs to visualize and share the analysis results. TerraFly GeoCloud also enables the MapQL technology to customize map visualization using SQL-like statements [10]. Third, map systems often serve dynamic web workloads and involve multiple CPU and I/O intensive tiers, which make it challenging to meet the response time targets of map requests while using the resources efficiently. Virtualization facilitates the deployment of web map services and improves their resource utilization through encapsulation and consolidation. Autonomic resource management allows resources to be automatically provisioned to a map service and its internal tiers on demand. v-TerraFly are techniques to predict the demand of map workloads online and optimize resource allocations, considering both response time and data freshness as the QoS target. The proposed v-TerraFly system is prototyped on TerraFly, a production web map service, and evaluated using real TerraFly workloads. The results show that v-TerraFly can accurately predict the workload demands: 18.91% more accurate; and efficiently allocate resources to meet the QoS target: improves the QoS by 26.19% and saves resource usages by 20.83% compared to traditional peak load-based resource allocation.

Organisational cognitive neuroscience drives theoretical progress, or: the curious case of the straw man murder

In this critical essay, we respond to Lindebaum’s (2016) argument that neuroscientific methodologies and data have been accepted prematurely in proposing novel management theory. We acknowledge that building new management theories requires firm foundations. We also find his distinction between demand and supply side forces helpful as an analytical framework identifying the momentum for the contemporary production of management theory. Nevertheless, some of the arguments Lindebaum (2016) puts forward, on closer inspection, can be contested, especially those related to the supply side of organizational cognitive neuroscience (OCN) research: fMRI data, motherhood statements and ethical concerns. We put forward a more positive case for OCN methodologies and data, as well as clarifying exactly what OCN really means, and its consequences for the development of strong management theory.

Cross-country report:a first cross-country analysis and profiling of social enterprises prepared by the SEFORÏS research consortium

This cross-country report shares first insights from the World's Largest Panel Study of Social Enterprises, which covers seven European Countries (Germany, Hungary, Portugal, Romania, Spain, Sweden, the United Kingdom), China and Russia. It captures the behavior and characteristics of representative samples of social enterprises in these countries who are employers. The report covers a range of topics from profiling social enterprise directors and their social enterprises, to innovation activities and barriers, their entrepreneurial orientation, social missions, social impact metrics to summarizing policy recommendations that social entrepreneurs would like to see being implemented in their countries. Who should read this report? The report is written for social enterprises, social enterprises support organisations and policy makers who want to get an overview of social enterprise in the UK. Thank you to all the social entrepreneurs who made this report possible by participating in our study!

Reforming the Swedish employment-related social security system:activation, administrative modernization and strengthening local autonomy

The Swedish system of social security has often been regarded as comprehensive and comprehensive and inclusive. During major reforms in the 1990s and 2000s, it has maintained its essential character as a popular and well-endowed provider of social security and stability. Employment-related benefits are generous in financial terms, but come with the need for recipients to remain actively engaged in the economic or educational field. However, Sweden’s geographical and demographic diversity made it necessary to increase the role of local authorities in implementing active labour market policies. This article tracks these developments since the mid-1990s, both with regard to changing the benefits system and with regard to changing local government involvement. It argues that backed by broad political support, the Swedish system has achieved the necessary modernisation and adaptation to remain a viable alternative to more neo-liberal welfare retrenchment projects conducted in other European countries.

Linearity analysis and comparison study on the epoc® point-of-care blood analysis system in cardiopulmonary bypass patients

The epoc® blood analysis system (Epocal Inc., Ottawa, Ontario, Canada) is a newly developed in vitro diagnostic hand-held analyzer for testing whole blood samples at point-of-care, which provides blood gas, electrolytes, ionized calcium, glucose, lactate, and hematocrit/calculated hemoglobin rapidly. The analytical performance of the epoc® system was evaluated in a tertiary hospital, see related research article “Analytical evaluation of the epoc® point-of-care blood analysis system in cardiopulmonary bypass patients” [1]. Data presented are the linearity analysis for 9 parameters and the comparison study in 40 cardiopulmonary bypass patients on 3 epoc® meters, Instrumentation Laboratory GEM4000, Abbott iSTAT, Nova CCX, and Roche Accu-Chek Inform II and Performa glucose meters.

Principles of knowledge organization: analysis and structures in the networked environment

Knowledge organization in the networked environment is guided by standards. Standards in knowledge organization are built on principles. For example, NISO Z39.19-1993 Guide to the Construction of Monolingual Thesauri (now undergoing revision) and NISO Z39.85- 2001 Dublin Core Metadata Element Set are two standards used in many implementations. Both of these standards were crafted with knowledge organization principles in mind. Therefore it is standards work guided by knowledge organization principles which can affect design of information services and technologies. This poster outlines five threads of thought that inform knowledge organization principles in the networked environment. An understanding of each of these five threads informs system evaluation. The evaluation of knowledge organization systems should be tightly linked to a rigorous understanding of the principles of construction. Thus some foundational evaluation questions grow from an understanding of stan dard s and pr inciples: on what pr inciples is this know ledge organization system built? How well does this implementation meet the ideal conceptualization of those principles? How does this tool compare to others built on the same principles?