Molecular modeling of asymmetric induction in heterogeneously catalyzed hydrogenation of the C=O bond

Modifiering av metallytor med starkt adsorberade kirala organiska molekyler är eventuellt den mest relevanta teknik man vet i dag för att skapa kirala ytor. Den kan utnyttjas i katalytisk produktion av enantiomeriskt rena kirala föreningar som behövs t.ex. som läkemedel och aromkemikalier. Trots många fördelar av asymmetrisk heterogen katalys jämfört med andra sätt för att få kirala föreningar, har den ändå inte blivit ett allmänt verktyg för storskaliga tillämpningar. Detta beror t.ex. på brist på djupare kunskaper i katalytiska reaktionsmekanismer och ursprunget för asymmetrisk induktion. I denna studie användes molekylmodelleringstekniker för att studera asymmetriska, heterogena katalytiska system, speciellt hydrering av prokirala karbonylföreningar till motsvarande kirala alkoholer på cinchona-alkaloidmodifierade Pt-katalysatorer. 1-Fenyl-1,2-propandion (PPD) och några andra föreningar, som innehåller en prokiral C=O-grupp, användes som reaktanter. Konformationer av reaktanter och cinchona-alkaloider (som kallas modifierare) samt vätebundna 1:1-komplex mellan dem studerades i gas- och lösningsfas med metoder som baserar sig på vågfunktionsteori och täthetsfunktionalteori (DFT). För beräkningen av protonaffiniteter användes också högst noggranna kombinationsmetoder såsom G2(MP2). Den relativa populationen av modifierarnas konformationer varierade som funktion av modifieraren, dess protonering och lösningsmedlet. Flera reaktant–modifierareinteraktionsgeometrier beaktades. Slutsatserna på riktning av stereoselektivitet baserade sig på den relativa termodynamiska stabiliteten av de diastereomeriska reaktant–modifierare-komplexen samt energierna hos π- och π*-orbitalerna i den reaktiva karbonylgruppen. Adsorption och reaktioner på Pt(111)-ytan betraktades med DFT. Regioselektivitet i hydreringen av PPD och 2,3-hexandion kunde förklaras med molekyl–yta-interaktioner. Storleken och formen av klustret använt för att beskriva Pt-ytan inverkade inte bara på adsorptionsenergierna utan också på de relativa stabiliteterna av olika adsorptionsstrukturer av en molekyl. Populationerna av modifierarnas konformationer i gas- och lösningsfas korrelerade inte med populationerna på Pt-ytan eller med enantioselektiviteten i hydreringen av PPD på Pt–cinchona-katalysatorer. Vissa modifierares konformationer och reaktant–modifierare-interaktionsgeometrier var stabila bara på metallytan. Teoretiskt beräknade potentialenergiprofiler för hydrering av kirala α-hydroxiketoner på Pt implicerade preferens för parvis additionsmekanism för väte och selektiviteter i harmoni med experimenten. De uppnådda resultaten ökar uppfattningen om kirala heterogena katalytiska system och kunde därför utnyttjas i utvecklingen av nya, mera aktiva och selektiva kirala katalysatorer.

From pioneering mission to autonomous church : Lutheran mission cooperation and church building in Thailand 1976-1994

Det lutherska missionsarbetet i Thailand startade inte förrän år 1976 då norska lutherska missionärer anlände till landet. Ett par år senare inledde Finska Missionssällskapet samarbete med norrmännen och med tiden anslöt sig även tre asiatiska lutherska kyrkor till missionssamarbetet i Thailand. Från första början var målet för missionsarbetet att grunda en självständig luthersk kyrka i Thailand. Detta skedde år 1994, 18 år efter att arbetet i Thailand hade inletts. I avhandlingen granskas vilka arbetsmetoder och verksamhetsformer som användes och hur grundandet av en självständig nationell luthersk kyrka förbereddes och förverkligades. I avhandlingen synas även den lutherska missionen i Thailand i förhållande till samtida internationellt missionstänkande och strömningar inom den kristna världsmissionen. Slutligen sätts den lutherska missionen i Thailand in i en thailändsk kulturell och religiös kontext.

Hiilijalanjäljen laskeminen purku- ja korjausrakentamiskohteille

Tämä opinnäytetyö on tehty yhteistyössä Lappeenrannan teknillisen yliopiston ja Enviroc Oy:n kanssa. Työn tarkoituksena on ollut kehittää suomalaisiin olosuhteisiin soveltuva laskentamalli purku- ja korjausrakentamiskohteiden hiilijalanjäljelle. Kehitettyä mallia voi käyttää yrityksessä lainsäädännön vaatimusten noudattamisen todentamiseen sekä purku- ja korjausrakentamiskohteiden toimintatapojen vertailuun. Työssä käsitellään purku- ja korjausrakentamiskohteiden hiilijalanjälkeen vaikuttavia asioita, joita ovat työmaan energiankulutus sekä syntyvien jätteiden lajittelu, kuljetukset, käsittely ja hyödyntäminen tai loppusijoitus. Laskentamalli on kehitetty laskemalla esimerkkikohteille hiilijalanjäljet elinkaarimallintamisen avulla. Työssä on tarkasteltu myös vaihtoehtoisia jäteskenaarioita sekä laskentamallin luotettavuutta. Työn lopputuloksena on saatu kolmen eri kokoluokan esimerkkikohteen hiilijalanjäljet ja laskentamallin periaatekaaviot. Jätteiden toimituspisteiden ja jätejakeiden kulkureittien vaihtelevuuden sekä eri kohteista muodostuvien erityyppisten jätejakeiden johdosta yhden kokonaisvaltaisen laskentamallin kehittäminen on haasteellista. Myös tietojen hankinta kohteista ja jatkokäsittelyistä ja etenkin primääritietojen saaminen on ongelmallista. Tämänhetkinen laskentamalli perustuu enimmäkseen sekundääritietoihin ja arvioihin, joten mallin luotettavuuden lisäämiseksi olisi panostettava primääritiedon määrän lisäämiseen. Laskennan perusteella jäteskenaariovaihtoehdoista lajitteleva toimintamalli osoittautui hiilijalanjäljen kannalta suotuisimmaksi pienemmissä kohteissa ja käsittelylaitospainotteinen malli suuressa kohteessa. Merkittäviä tekijöitä kohteiden hiilijalanjälkien muodostumiselle olivat metallien käsittely, jätteiden poltto sekä neitsytraaka-aineista valmistetun teräksen ja fossiilisten polttoaineiden vältetyt päästöt. Merkittävimmiksi kasvihuonekaasuiksi purku- ja korjausrakentamiskohteiden laskennassa osoittautuivat hiilidioksidin lisäksi halogenoidut hiilivedyt ja metaani.

Knowledge Sharing between Generations in an Organisation - Retention of the Old or Building the New?

The study explores knowledge transfer between retiring employees and their successors in expert work. My aim is to ascertain whether there is knowledge development or building new knowledge related to this organisational knowledge transfer between generations; in other words, is the transfer of knowledge from experienced, retiring employees to their successors merely retention of the existing organisational knowledge by distributing it from one individual to another or does this transfer lead to building new and meaningful organisational knowledge. I call knowledge transfer between generations and the possibly related knowledge building in this study knowledge sharing between generations. The study examines the organisation and knowledge management from a knowledge-based and constructionist view. From this standpoint, I see knowledge transfer as an interactive process, and the exploration is based on how the people involved in this process understand and experience the phenomenon studied. The research method is organisational ethnography. I conducted the analysis of data using thematic analysis and the articulation method, which has not been used before in organisational knowledge studies. The primary empirical data consists of theme interviews with twelve employees involved in knowledge transfer in the organisation being studied and five follow-up theme interviews. Six of the interviewees are expert duty employees due to retire shortly, and six are their successors. All those participating in the follow-up interviews are successors of those soon to retire from their expert responsibilities. The organisation in the study is a medium-sized Finnish firm, which designs and manufactures electrical equipment and systems for the global market. The results of the study show that expert work-related knowledge transfer between generations can mean knowledge building which produces new, meaningful knowledge for the organisation. This knowledge is distributed in the organisation to all those that find it useful in increasing the efficiency and competitiveness of the whole organisation. The transfer and building of knowledge together create an act of knowledge sharing between generations where the building of knowledge presupposes transfer. Knowledge sharing proceeds between the expert and the novice through eight phases. During the phases of knowledge transfer the expert guides the novice to absorb the knowledge to be transferred. With the expert’s help the novice gradually comes to understand the knowledge and in the end he or she is capable of using it in his or her work. During the phases of knowledge building the expert helps the novice to further develop the knowledge being transferred so that it becomes new, useful knowledge for the organisation. After that the novice takes the built knowledge to use in his or her work. Based on the results of the study, knowledge sharing between generations takes place in interaction and ends when knowledge is taken to use. The results I obtained in the interviews by the articulation method show that knowledge sharing between generations is shaped by the novices’ conceptions of their own work goals, knowledge needs and duties. These are not only based on the official definition of the work, but also how the novices find their work or how they prioritise the given objectives and responsibilities. The study shows that the novices see their work primarily as maintenance or development. Those primarily involved in maintenance duties do not necessarily need knowledge defined as transferred between generations. Therefore, they do not necessarily transfer knowledge with their assigned experts, even though this can happen in favourable circumstances. They do not build knowledge because their view of their work goals and duties does not require the building of new knowledge. Those primarily involved in development duties, however, do need knowledge available from their assigned experts. Therefore, regardless of circumstances they transfer knowledge with their assigned experts and also build knowledge because their work goals and duties create a basis for building new knowledge. The literature on knowledge transfer between generations has focused on describing either the knowledge being transferred or the means by which it is transferred. Based on the results of this study, however, knowledge sharing between generations, that is, transfer and building is determined by how the novice considers his or her own knowledge needs and work practices. This is why studies on knowledge sharing between generations and its implementation should be based not only on the knowledge content and how it is shared, but also on the context of the work in which the novice interprets and shares knowledge. The existing literature has not considered the possibility that knowledge transfer between generations may mean building knowledge. The results of this study, however, show that this is possible. In knowledge building, the expert’s existing organisational knowledge is combined with the new knowledge that the novice brings to the organisation. In their interaction this combination of the expert’s “old” and the novice’s “new” knowledge becomes new, meaningful organisational knowledge. Previous studies show that knowledge development between the members of an organisation is the prerequisite for organisational renewal which in turn is essential for improved competitiveness. Against this background, knowledge building enables organisational renewal and thus enhances competitiveness. Hence, when knowledge transfer between generations is followed by knowledge building, the organisation kills two birds with one stone. In knowledge transfer the organisation retains the existing knowledge and thus maintains its competitiveness. In knowledge building the organisation developsnew knowledge and thus improves its competitiveness.

Liiketoimintaprosessien mittaaminen ja mallintaminen

Tutkimuksessa tutkitaan mallintamista ja mittaamista osana liiketoimintaproses-sien parantamista, sekä näiden asioiden kuvaamista soveltuvalla työkalulla. Ensin esitetään teoreettinen viitekehys siihen, kuinka prosesseja voidaan mitata ja mal-lintaa. Sitten raportoidaan käytännössä suoritettu kehitystyö, jolle on määritetty lähtö- ja tavoitetila. Työn onnistumista mitataan johtajahaastatteluin ja saatuja tuloksia verrataan teoriaan. Tutkimuksessa yhdistettiin analyyttinen mallinrakennus, tieteellinen ongelman-ratkaisutoiminta sekä konsultointi tarkoituksena saada aikaan kohde organisaati-olle sopiva konstruktio esitettyyn ongelmaan. Johtajahaastattelut analysoitiin ja suoritettiin kvalitatiivinen tarveanalyysi. Haastatteluja täydennettiin muulla kerä-tyllä aineistolla ja analyysin tarkkuutta pyritään kasvattamaan eri lähdeaineistojen ristivertailuilla. Yrityksissä on niin liiketoiminnalle elintärkeitä ydinprosesseja kuin niitä tukevia tukiprosessejakin. Niiden toiminta perustuu ennalta suunniteltuihin ja uudelleen-käytettäviin menetelmiin. Prosessit tulee sopeuttaa yrityksen arkkitehtuuriin ja niitä on jatkuvasti kehitettävä. Kehittäminen voidaan toteuttaa suurilla kertamuu-toksilla, jatkuvalla laadun parantamisella tai niiden yhdistelmänä. Mallintamisella ja mittaamisella on tärkeä tehtävä liiketoimintaprosessien kehit-tämisessä. Niiden avulla voidaan helpottaa erityisesti prosessien suunnittelua luomalla konkreettisia malleja ja mittareita prosesseista. Toteutuksessa käytettiin prototyyppilähestymistapaa ja työn onnistumista arvioivat yhtiön johtajat. Tutki-muksen tuloksia ovat eri tason prosessimallit, joiden luomisessa käytettiin eri mallintamistekniikoita, sekä mittaristot mittaamaan yrityksen tuottavuutta ja te-hokkuutta.

Applications of graph transformation in tools for domain-specific modeling languages

The use of domain-specific languages (DSLs) has been proposed as an approach to cost-e ectively develop families of software systems in a restricted application domain. Domain-specific languages in combination with the accumulated knowledge and experience of previous implementations, can in turn be used to generate new applications with unique sets of requirements. For this reason, DSLs are considered to be an important approach for software reuse. However, the toolset supporting a particular domain-specific language is also domain-specific and is per definition not reusable. Therefore, creating and maintaining a DSL requires additional resources that could be even larger than the savings associated with using them. As a solution, di erent tool frameworks have been proposed to simplify and reduce the cost of developments of DSLs. Developers of tool support for DSLs need to instantiate, customize or configure the framework for a particular DSL. There are di erent approaches for this. An approach is to use an application programming interface (API) and to extend the basic framework using an imperative programming language. An example of a tools which is based on this approach is Eclipse GEF. Another approach is to configure the framework using declarative languages that are independent of the underlying framework implementation. We believe this second approach can bring important benefits as this brings focus to specifying what should the tool be like instead of writing a program specifying how the tool achieves this functionality. In this thesis we explore this second approach. We use graph transformation as the basic approach to customize a domain-specific modeling (DSM) tool framework. The contributions of this thesis includes a comparison of di erent approaches for defining, representing and interchanging software modeling languages and models and a tool architecture for an open domain-specific modeling framework that e ciently integrates several model transformation components and visual editors. We also present several specific algorithms and tool components for DSM framework. These include an approach for graph query based on region operators and the star operator and an approach for reconciling models and diagrams after executing model transformation programs. We exemplify our approach with two case studies MICAS and EFCO. In these studies we show how our experimental modeling tool framework has been used to define tool environments for domain-specific languages.

Charge transport in disordered materials : simulations, theory, and numerical modeling of hopping transport and electron-hole recombination

Min avhandling behandlar hur oordnade material leder elektrisk ström. Bland materialen som studeras finns ledande polymerer, d.v.s. plaster som leder ström, och mer allmänt organiska halvledare. Av de här materialen har man kunnat bygga elektroniska komponenter, och man hoppas på att kunna trycka hela kretsar av organiska material. För de här tillämpningarna är det viktigt att förstå hur materialen själva leder elektrisk ström. Termen oordnade material syftar på material som saknar kristallstruktur. Oordningen gör att elektronernas tillstånd blir lokaliserade i rummet, så att en elektron i ett visst tillstånd är begränsad t.ex. till en molekyl eller ett segment av en polymer. Det här kan jämföras med kristallina material, där ett elektrontillstånd är utspritt över hela kristallen (men i stället har en väldefinierad rörelsemängd). Elektronerna (eller hålen) i det oordnade materialet kan röra sig genom att tunnelera mellan de lokaliserade tillstånden. Utgående från egenskaperna för den här tunneleringsprocessen, kan man bestämma transportegenskaperna för hela materialet. Det här är utgångspunkten för den så kallade hopptransportmodellen, som jag har använt mig av. Hopptransportmodellen innehåller flera drastiska förenklingar. Till exempel betraktas elektrontillstånden som punktformiga, så att tunneleringssannolikheten mellan två tillstånd endast beror på avståndet mellan dem, och inte på deras relativa orientation. En annan förenkling är att behandla det kvantmekaniska tunneleringsproblemet som en klassisk process, en slumpvandring. Trots de här grova approximationerna visar hopptransportmodellen ändå många av de fenomen som uppträder i de verkliga materialen som man vill modellera. Man kan kanske säga att hopptransportmodellen är den enklaste modell för oordnade material som fortfarande är intressant att studera. Man har inte hittat exakta analytiska lösningar för hopptransportmodellen, därför använder man approximationer och numeriska metoder, ofta i form av datorberäkningar. Vi har använt både analytiska metoder och numeriska beräkningar för att studera olika aspekter av hopptransportmodellen. En viktig del av artiklarna som min avhandling baserar sig på är att jämföra analytiska och numeriska resultat. Min andel av arbetet har främst varit att utveckla de numeriska metoderna och applicera dem på hopptransportmodellen. Därför fokuserar jag på den här delen av arbetet i avhandlingens introduktionsdel. Ett sätt att studera hopptransportmodellen numeriskt är att direkt utföra en slumpvandringsprocess med ett datorprogram. Genom att föra statisik över slumpvandringen kan man beräkna olika transportegenskaper i modellen. Det här är en så kallad Monte Carlo-metod, eftersom själva beräkningen är en slumpmässig process. I stället för att följa rörelsebanan för enskilda elektroner, kan man beräkna sannolikheten vid jämvikt för att hitta en elektron i olika tillstånd. Man ställer upp ett system av ekvationer, som relaterar sannolikheterna för att hitta elektronen i olika tillstånd i systemet med flödet, strömmen, mellan de olika tillstånden. Genom att lösa ekvationssystemet fås sannolikhetsfördelningen för elektronerna. Från sannolikhetsfördelningen kan sedan strömmen och materialets transportegenskaper beräknas. En aspekt av hopptransportmodellen som vi studerat är elektronernas diffusion, d.v.s. deras slumpmässiga rörelse. Om man betraktar en samling elektroner, så sprider den med tiden ut sig över ett större område. Det är känt att diffusionshastigheten beror av elfältet, så att elektronerna sprider sig fortare om de påverkas av ett elektriskt fält. Vi har undersökt den här processen, och visat att beteendet är väldigt olika i endimensionella system, jämfört med två- och tredimensionella. I två och tre dimensioner beror diffusionskoefficienten kvadratiskt av elfältet, medan beroendet i en dimension är linjärt. En annan aspekt vi studerat är negativ differentiell konduktivitet, d.v.s. att strömmen i ett material minskar då man ökar spänningen över det. Eftersom det här fenomenet har uppmätts i organiska minnesceller, ville vi undersöka om fenomenet också kan uppstå i hopptransportmodellen. Det visade sig att det i modellen finns två olika mekanismer som kan ge upphov till negativ differentiell konduktivitet. Dels kan elektronerna fastna i fällor, återvändsgränder i systemet, som är sådana att det är svårare att ta sig ur dem då elfältet är stort. Då kan elektronernas medelhastighet och därmed strömmen i materialet minska med ökande elfält. Elektrisk växelverkan mellan elektronerna kan också leda till samma beteende, genom en så kallad coulombblockad. En coulombblockad kan uppstå om antalet ledningselektroner i materialet ökar med ökande spänning. Elektronerna repellerar varandra och ett större antal elektroner kan leda till att transporten blir långsammare, d.v.s. att strömmen minskar.

Use data from permanent sampling points in growth and yield modeling

This study was carried to evaluate the efficiency of the Bitterlich method in growth and yield modeling of the even-aged Eucalyptus stands. 25 plots were setup in Eucalyptus grandis cropped under a high bole system in the Central Western Region of Minas Gerais, Brazil. The sampling points were setup in the center of each plot. The data of four annual mesurements were colleted and used to adjust the three model types using the age, the site index and the basal area as independent variables. The growths models were fitted for volume and mass of trees. The efficiency of the Bitterlich method was confirmed for generating the data for growth and yield modeling.

Hipsometric relationship modeling using data sampled in tree scaling and inventory plots

This work evaluated eight hypsometric models to represent tree height-diameter relationship, using data obtained from the scaling of 118 trees and 25 inventory plots. Residue graphic analysis and percent deviation mean criteria, qui-square test precision, residual standard error between real and estimated heights and the graybill f test were adopted. The identity of the hypsometric models was also verified by applying the F(Ho) test on the plot data grouped to the scaling data. It was concluded that better accuracy can be obtained by using the model prodan, with h and d1,3 data measured in 10 trees by plots grouped into these scaling data measurements of even-aged forest stands.

Modeling and Analysis of Noise and Interconnects for On-Chip Communication Link Design

This thesis considers modeling and analysis of noise and interconnects in onchip communication. Besides transistor count and speed, the capabilities of a modern design are often limited by on-chip communication links. These links typically consist of multiple interconnects that run parallel to each other for long distances between functional or memory blocks. Due to the scaling of technology, the interconnects have considerable electrical parasitics that affect their performance, power dissipation and signal integrity. Furthermore, because of electromagnetic coupling, the interconnects in the link need to be considered as an interacting group instead of as isolated signal paths. There is a need for accurate and computationally effective models in the early stages of the chip design process to assess or optimize issues affecting these interconnects. For this purpose, a set of analytical models is developed for on-chip data links in this thesis. First, a model is proposed for modeling crosstalk and intersymbol interference. The model takes into account the effects of inductance, initial states and bit sequences. Intersymbol interference is shown to affect crosstalk voltage and propagation delay depending on bus throughput and the amount of inductance. Next, a model is proposed for the switching current of a coupled bus. The model is combined with an existing model to evaluate power supply noise. The model is then applied to reduce both functional crosstalk and power supply noise caused by a bus as a trade-off with time. The proposed reduction method is shown to be effective in reducing long-range crosstalk noise. The effects of process variation on encoded signaling are then modeled. In encoded signaling, the input signals to a bus are encoded using additional signaling circuitry. The proposed model includes variation in both the signaling circuitry and in the wires to calculate the total delay variation of a bus. The model is applied to study level-encoded dual-rail and 1-of-4 signaling. In addition to regular voltage-mode and encoded voltage-mode signaling, current-mode signaling is a promising technique for global communication. A model for energy dissipation in RLC current-mode signaling is proposed in the thesis. The energy is derived separately for the driver, wire and receiver termination.

Modeling of electrolyte sorption – from phase equilibria to dynamic separation systems

In this thesis, general approach is devised to model electrolyte sorption from aqueous solutions on solid materials. Electrolyte sorption is often considered as unwanted phenomenon in ion exchange and its potential as an independent separation method has not been fully explored. The solid sorbents studied here are porous and non-porous organic or inorganic materials with or without specific functional groups attached on the solid matrix. Accordingly, the sorption mechanisms include physical adsorption, chemisorption on the functional groups and partition restricted by electrostatic or steric factors. The model is tested in four Cases Studies dealing with chelating adsorption of transition metal mixtures, physical adsorption of metal and metalloid complexes from chloride solutions, size exclusion of electrolytes in nano-porous materials and electrolyte exclusion of electrolyte/non-electrolyte mixtures. The model parameters are estimated using experimental data from equilibrium and batch kinetic measurements, and they are used to simulate actual single-column fixed-bed separations. Phase equilibrium between the solution and solid phases is described using thermodynamic Gibbs-Donnan model and various adsorption models depending on the properties of the sorbent. The 3-dimensional thermodynamic approach is used for volume sorption in gel-type ion exchangers and in nano-porous adsorbents, and satisfactory correlation is obtained provided that both mixing and exclusion effects are adequately taken into account. 2-Dimensional surface adsorption models are successfully applied to physical adsorption of complex species and to chelating adsorption of transition metal salts. In the latter case, comparison is also made with complex formation models. Results of the mass transport studies show that uptake rates even in a competitive high-affinity system can be described by constant diffusion coefficients, when the adsorbent structure and the phase equilibrium conditions are adequately included in the model. Furthermore, a simplified solution based on the linear driving force approximation and the shrinking-core model is developed for very non-linear adsorption systems. In each Case Study, the actual separation is carried out batch-wise in fixed-beds and the experimental data are simulated/correlated using the parameters derived from equilibrium and kinetic data. Good agreement between the calculated and experimental break-through curves is usually obtained indicating that the proposed approach is useful in systems, which at first sight are very different. For example, the important improvement in copper separation from concentrated zinc sulfate solution at elevated temperatures can be correctly predicted by the model. In some cases, however, re-adjustment of model parameters is needed due to e.g. high solution viscosity.

Application of Computational Fluid Dynamics in Modeling Blood Flow in Human Thoracic Aorta

The aim of this study was to simulate blood flow in thoracic human aorta and understand the role of flow dynamics in the initialization and localization of atherosclerotic plaque in human thoracic aorta. The blood flow dynamics in idealized and realistic models of human thoracic aorta were numerically simulated in three idealized and two realistic thoracic aorta models. The idealized models of thoracic aorta were reconstructed with measurements available from literature, and the realistic models of thoracic aorta were constructed by image processing Computed Tomographic (CT) images. The CT images were made available by South Karelia Central Hospital in Lappeenranta. The reconstruction of thoracic aorta consisted of operations, such as contrast adjustment, image segmentations, and 3D surface rendering. Additional design operations were performed to make the aorta model compatible for the numerical method based computer code. The image processing and design operations were performed with specialized medical image processing software. Pulsatile pressure and velocity boundary conditions were deployed as inlet boundary conditions. The blood flow was assumed homogeneous and incompressible. The blood was assumed to be a Newtonian fluid. The simulations with idealized models of thoracic aorta were carried out with Finite Element Method based computer code, while the simulations with realistic models of thoracic aorta were carried out with Finite Volume Method based computer code. Simulations were carried out for four cardiac cycles. The distribution of flow, pressure and Wall Shear Stress (WSS) observed during the fourth cardiac cycle were extensively analyzed. The aim of carrying out the simulations with idealized model was to get an estimate of flow dynamics in a realistic aorta model. The motive behind the choice of three aorta models with distinct features was to understand the dependence of flow dynamics on aorta anatomy. Highly disturbed and nonuniform distribution of velocity and WSS was observed in aortic arch, near brachiocephalic, left common artery, and left subclavian artery. On the other hand, the WSS profiles at the roots of branches show significant differences with geometry variation of aorta and branches. The comparison of instantaneous WSS profiles revealed that the model with straight branching arteries had relatively lower WSS compared to that in the aorta model with curved branches. In addition to this, significant differences were observed in the spatial and temporal profiles of WSS, flow, and pressure. The study with idealized model was extended to study blood flow in thoracic aorta under the effects of hypertension and hypotension. One of the idealized aorta models was modified along with the boundary conditions to mimic the thoracic aorta under the effects of hypertension and hypotension. The results of simulations with realistic models extracted from CT scans demonstrated more realistic flow dynamics than that in the idealized models. During systole, the velocity in ascending aorta was skewed towards the outer wall of aortic arch. The flow develops secondary flow patterns as it moves downstream towards aortic arch. Unlike idealized models, the distribution of flow was nonplanar and heavily guided by the artery anatomy. Flow cavitation was observed in the aorta model which was imaged giving longer branches. This could not be properly observed in the model with imaging containing a shorter length for aortic branches. The flow circulation was also observed in the inner wall of the aortic arch. However, during the diastole, the flow profiles were almost flat and regular due the acceleration of flow at the inlet. The flow profiles were weakly turbulent during the flow reversal. The complex flow patterns caused a non-uniform distribution of WSS. High WSS was distributed at the junction of branches and aortic arch. Low WSS was distributed at the proximal part of the junction, while intermedium WSS was distributed in the distal part of the junction. The pulsatile nature of the inflow caused oscillating WSS at the branch entry region and inner curvature of aortic arch. Based on the WSS distribution in the realistic model, one of the aorta models was altered to induce artificial atherosclerotic plaque at the branch entry region and inner curvature of aortic arch. Atherosclerotic plaque causing 50% blockage of lumen was introduced in brachiocephalic artery, common carotid artery, left subclavian artery, and aortic arch. The aim of this part of the study was first to study the effect of stenosis on flow and WSS distribution, understand the effect of shape of atherosclerotic plaque on flow and WSS distribution, and finally to investigate the effect of lumen blockage severity on flow and WSS distributions. The results revealed that the distribution of WSS is significantly affected by plaque with mere 50% stenosis. The asymmetric shape of stenosis causes higher WSS in branching arteries than in the cases with symmetric plaque. The flow dynamics within thoracic aorta models has been extensively studied and reported here. The effects of pressure and arterial anatomy on the flow dynamic were investigated. The distribution of complex flow and WSS is correlated with the localization of atherosclerosis. With the available results we can conclude that the thoracic aorta, with complex anatomy is the most vulnerable artery for the localization and development of atherosclerosis. The flow dynamics and arterial anatomy play a role in the localization of atherosclerosis. The patient specific image based models can be used to diagnose the locations in the aorta vulnerable to the development of arterial diseases such as atherosclerosis.

MODELING A COMPUTER APPLICATION FOR MANAGEMENT OF MAINTENANCE ACTIVITIES OF UNPAVED ROADS

ABSTRACTThis study presents a contribution to the modeling of a computer application employing a method of serviceability performance for unpaved roads, aiming the management of maintenance/restoration activities of the primary surface layer. The proposed methodology consisted of field inspections during dry (April to September) and rainy (October to March) periods, during which objective evaluations were performed to survey of defects and their densities and degrees of severity. To aid the functional classification of analyzed road sections and the determination of the defect with major influence on the serviceability of these roads, the method of serviceability performance proposed by Silva (2009)was implemented in the Visual Basic for Applications (VBA) language in Microsoft Excel software. With the use of the computer application proposed it was possible to identify among the defects analyzed in field, through the index of serviceability of the sampling unit per defect type (ISUdef), which one had the greatest influence on determining the relative serviceability index per road section (IST). The results allow us to conclude that the computer application Road achieved satisfactory results, since the objective evaluation criteria applied to road sections denotes consistency regarding their serviceability.

MODELING AND SIMULATION OF RELIEF INFLUENCE ON EUCALYPTUS FORESTS: INTERACTION BETWEEN SOLAR IRRADIANCE AND PRODUCTIVITY

ABSTRACT This study aimed to verify the differences in radiation intensity as a function of distinct relief exposure surfaces and to quantify these effects on the leaf area index (LAI) and other variables expressing eucalyptus forest productivity for simulations in a process-based growth model. The study was carried out at two contrasting edaphoclimatic locations in the Rio Doce basin in Minas Gerais, Brazil. Two stands with 32-year-old plantations were used, allocating fixed plots in locations with northern and southern exposure surfaces. The meteorological data were obtained from two automated weather stations located near the study sites. Solar radiation was corrected for terrain inclination and exposure surfaces, as it is measured based on the plane, perpendicularly to the vertical location. The LAI values collected in the field were used. For the comparative simulations in productivity variation, the mechanistic 3PG model was used, considering the relief exposure surfaces. It was verified that during most of the year, the southern surfaces showed lower availability of incident solar radiation, resulting in up to 66% losses, compared to the same surface considered plane, probably related to its geographical location and higher declivity. Higher values were obtained for the plantings located on the northern surface for the variables LAI, volume and mean annual wood increase, with this tendency being repeated in the 3PG model simulations.