This thesis focuses on solute transport upscaling. Upscaling of solute transport is usually required to obtain computationally efficient numerical models in many field applications such as, remediation of aquifers, environmental risk to groundwater resources or the design of underground repositories of nuclear waste. The non-Fickian behavior observed in the field, and manifested by peaked concentration profiles with pronounced tailing, has questioned the use of the classical advection-dispersion equation to simulate solute transport at field scale using numerical models with discretizations that cannot capture the field heterogeneity. In this context, we have investigated the use of the advection-dispersion equation with mass transfer as a tool for upscaling solute transport in a general numerical modeling framework. Solute transport by groundwater is very much affected by the presence of high and low water velocity zones, where the contaminant can be channelized or stagnant. These contrasting water velocity zones disappear in the upscaled model as soon as the scale of discretization is larger that the size of these zones. We propose, for the modeling solute transport at large scales, a phenomenological model based on the concept of memory functions, which are used to represent the unresolved processes taking place within each homogenized block in the numerical models. We propose a new method to estimate equivalent blocks, for which transport and mass transfer parameters have to be provided. The new upscaling technique consists in replacing each heterogeneous block by a homogeneous one in which the parameters associated to a memory functions are used to represent the unresolved mass exchange between highly mobile and less mobile zones occurring within the block. Flow upscaling is based on the Simple Laplacian with skin, whereas transport upscaling is based in the estimation of macrodispersion and mass transfer parameters as a result of the interpretation of the r / Llerar Meza, G. (2009). Upscaling nonreactive solute transport [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/5848

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Conselho Nacional de Desenvolvimento CientÃfico e TecnolÃgico / O presente trabalho teve por objetivo estudar as respostas fisiolÃgicas e bioquÃmicas de plÃntulas de cajueiro anÃo-precoce (Anacardium occidentale L.) à salinidade em duas condiÃÃes ambientais de cultivo. Para isso, as plÃntulas foram cultivadas em vasos de polietileno contendo somente soluÃÃo nutritiva (tratamento controle) ou soluÃÃo nutritiva com NaCl a 50, 100, 150 e 200 mM (tratamentos salinos), sendo mantidas em duas condiÃÃes ambientais: casa de vegetaÃÃo e sala de germinaÃÃo. Os efeitos do estresse salino foram avaliados atravÃs de medidas de crescimento, trocas gasosas, teores de clorofila, potencial osmÃtico foliar e teores de solutos orgÃnicos (prolina, N-aminossolÃveis e carboidratos solÃveis) e inorgÃnicos (Na+, Cl- e K+) nas folhas e raÃzes. TambÃm foram estudadas as alteraÃÃes na expressÃo gÃnica com a salinidade, o que foi feito atravÃs da comparaÃÃo dos padrÃes eletroforÃticos 2D das proteÃnas de folhas e raÃzes. A salinidade reduziu o crescimento das plÃntulas em ambas as condiÃÃes ambientais de cultivo, sendo que nas plÃntulas da casa de vegetaÃÃo, a inibiÃÃo do crescimento foi mais acentuada do que naquelas da sala de germinaÃÃo. Este fato correlacionou-se com as maiores reduÃÃes na fotossÃntese lÃquida, na transpiraÃÃo e na condutÃncia estomÃtica das plÃntulas da casa de vegetaÃÃo em relaÃÃo Ãs da sala de germinaÃÃo. Nas duas condiÃÃes de cultivo, os efeitos inibitÃrios do NaCl foram mais conspÃcuos nas raÃzes do que na parte aÃrea. A salinidade nÃo causou grandes mudanÃas nas concentraÃÃes internas de CO2 das plÃntulas de cajueiro, sugerindo a participaÃÃo de fatores nÃo-estomÃticos na inibiÃÃo das taxas fotossintÃticas. Os teores foliares de clorofila a, b e total foram influenciados pela salinidade e pelas condiÃÃes de cultivo das plÃntulas, sendo que as da sala de germinaÃÃo apresentaram os maiores conteÃdos e as menores reduÃÃes desses pigmentos devido à salinidade. As leituras feitas com o medidor portÃtil de clorofila, SPAD-502, correlacionaram-se positivamente com os teores foliares de clorofila, expressos em g.cm-2, tanto nas plÃntulas da casa de vegetaÃÃo quanto nas da sala de germinaÃÃo. As maiores reduÃÃes no potencial osmÃtico e os maiores acÃmulos de Na+ e Cl- nas folhas pela salinidade, em relaÃÃo ao controle, foram observados nas plÃntulas da casa de vegetaÃÃo. Por outro lado, os teores de K+ nesse ÃrgÃo nÃo diferiram muito entre as duas condiÃÃes de cultivo empregadas. As raÃzes acumularam grandes quantidades de Na+ e Cl- em seus tecidos, as quais foram acompanhadas de grandes decrÃscimos nos teores de K+, em ambas as condiÃÃes de cultivo. Com o aumento da salinidade, os teores de prolina foram aumentados, principalmente nas folhas, sendo os maiores incrementos observados nas plÃntulas da casa de vegetaÃÃo. Os teores de carboidratos solÃveis foram aumentados e reduzidos, devido à salinidade, somente nas folhas das plÃntulas da sala de germinaÃÃo e nas raÃzes das plÃntulas da casa de vegetaÃÃo, respectivamente. Nas duas condiÃÃes de cultivo, a salinidade aumentou os teores de N-aminossolÃveis nas folhas e nas raÃzes das plÃntulas de cajueiro. O padrÃo de expressÃo gÃnica das folhas e das raÃzes foi alterado pelo estresse salino em ambas as condiÃÃes ambientais. A salinidade causou aumentos e diminuiÃÃes nas taxas de expressÃo de vÃrias proteÃnas, sendo que algumas desapareceram completamente e outras foram aparentemente sintetizadas de novo nas plÃntulas estressadas. As proteÃnas diferencialmente reguladas pelo estresse salino foram bastante diferentes nas duas condiÃÃes ambientais empregadas. Faz-se necessÃrio o seqÃenciamento e a identificaÃÃo dessas proteÃnas para que se possa especular sobre seus possÃveis papÃis no processo de aclimataÃÃo das plÃntulas de cajueiro Ãs condiÃÃes de salinidade. / Early-dwarf cashew seedlings (Anacardium occidentale L.) were used in order to investigate the physiological and biochemical changes induced by salt stress in two environmental conditions. The seedlings were cultivated in plastics pots containing only nutrient solution (control treatment) or nutrient solution with NaCl at 50, 100, 150 and 200 mM (saline treatment). They were kept in two environmental conditions: greenhouse and growth room. The effects of salinity on the growth, gas exchange, chlorophyll content, osmotic potential and organic (proline, soluble amino-N, soluble carbohydrates) and inorganic (Na+, Cl-, K+) solute contents from both leaves and roots were studied. Salt stress induced changes in gene expression were studied both in leaves and roots comparing 2D electrophoretic pattern. Salinity inhibited the growth of seedlings in both environmental conditions, being the reduction in seedlings growth in the greenhouse more conspicuous than those cultivated in the growth room. This fact was correlated with highest reductions in net photosynthetic rate, in transpiration and stomatal conductance of seedlings grown in the greenhouse when compared with those of growth room. In both cultivation conditions, the root growth was affected by NaCl than shoot growth. The salinity stress not caused great changes in CO2 internal concentration, suggesting that the inhibition of photosynthesis also may be attributed to non-stomatal factors. Leaf chlorophyll a, b and total contents were influenced by salinity and environmental conditions, being observed the highest contents and the lowest reductions of these pigments due to salinity in seedlings under growth room conditions. The readings of portable chlorophyll meter, SPAD-502, were positively correlated to leaf chlorophyll contents, expressed in g.cm-2, both in greenhouse and growth room conditions. In the salt stress conditions, the higher reductions of osmotic potential and higher Na+ and Cl- accumulations in leaves were observed in seedlings grown in the greenhouse. On the other hand, leaves K+ contents did not differ much among the cultivation conditions used. The roots accumulated greater amounts of Na+ and Cl- in their tissues, which were accompanied of great decreases in the K+ contents in both cultivation conditions. Proline content increased with the increase in salt stress especially in leaves, being the greater increases observed in seedlings cultivated in the greenhouse. The soluble carbohydrates contents were increased and decreased, due to salinity, only in leaves of seedlings of growth room and roots of those grown in the greenhouse, respectively. In both cultivation conditions, salinity increased the leaf and root soluble amino-N contents of cashew seedlings. The gene expression patterns both leaves and roots were altered by salt stress, in both environmental conditions. Salinity induced increases and decreases in expression of various proteins, being that some proteins disappeared completely and other were apparently synthesized de novo in the seedlings stressed. The proteins differentially regulated by salt stress were enough different among the environmental conditions used. Future studies should be focused on sequencing and identification of proteins whose rate of synthesis varied as a result of salinity, in order to better characterize their possible roles in the process of acclimation of cashew seedlings to salinity conditions

<p>Specific and non-specific interactions of solutes with immobilized biomembranes were studied using chromatographic methods. Liposomes, proteoliposomes and red blood cell (RBC) membrane vesicles were immobilized by a freeze-thawing procedure, whereas whole RBCs were adsorbed in the gel beds using electrostatic interaction, binding to wheat germ agglutinin (WGA) or the streptavidin-biotin interaction. </p><p>Superporous agarose gel with coupled WGA was the most promising matrix for RBC adsorption and allowed frontal chromatographic analyses of the cells for about one week. Dissociation constants for the binding of cytochalasin B and glucose to the glucose transporter GLUT1 were determined under equilibrium conditions. The number of cytochalasin B-binding sites per GLUT1 monomer was calculated and compared to corresponding results measured on free and immobilized membrane vesicles and GLUT1 proteoliposomes. This allowed conclusions about the protein´s binding state <i>in vitro</i> and <i>in vivo</i>. </p><p>Partitioning of drugs into biomembranes was quantified and the system was suggested as a screening method to test for possible intestinal absorption of drug candidates. We also studied how membrane partitioning of drugs is affected by the presence of integral membrane proteins or of charged phospholipids.</p><p>An attempt to combine the theory for specific binding and membrane partitioning of solutes in a single equation is briefly presented. </p>

Specific and non-specific interactions of solutes with immobilized biomembranes were studied using chromatographic methods. Liposomes, proteoliposomes and red blood cell (RBC) membrane vesicles were immobilized by a freeze-thawing procedure, whereas whole RBCs were adsorbed in the gel beds using electrostatic interaction, binding to wheat germ agglutinin (WGA) or the streptavidin-biotin interaction. Superporous agarose gel with coupled WGA was the most promising matrix for RBC adsorption and allowed frontal chromatographic analyses of the cells for about one week. Dissociation constants for the binding of cytochalasin B and glucose to the glucose transporter GLUT1 were determined under equilibrium conditions. The number of cytochalasin B-binding sites per GLUT1 monomer was calculated and compared to corresponding results measured on free and immobilized membrane vesicles and GLUT1 proteoliposomes. This allowed conclusions about the protein´s binding state in vitro and in vivo. Partitioning of drugs into biomembranes was quantified and the system was suggested as a screening method to test for possible intestinal absorption of drug candidates. We also studied how membrane partitioning of drugs is affected by the presence of integral membrane proteins or of charged phospholipids. An attempt to combine the theory for specific binding and membrane partitioning of solutes in a single equation is briefly presented.

The gastrointestinal tract (GIT) regulates nutrient uptake, secretes hormones and has a crucial gut flora and enteric nervous system. Of relevance for these functions are the G protein-coupled receptors (GPCRs) and the solute carriers (SLCs). The Adhesion GPCR subfamily is known to mediate neural development and immune system functioning, whereas SLCs transport e.g. amino acids, fatty acids (FAs) and drugs over membranes. We aimed to comprehensively characterize Adhesion GPCR and SLC gene expression along the rat GIT. Using qPCR we measured expression of 78 SLCs as well as all 30 Adhesion GPCRs in a twelve-segment GIT model. 21 of the Adhesion GPCRs had a widespread (≥5 segments) or ubiquitous (≥11 segments) expression. Restricted expression patterns were characteristic for most group VII members. Of the SLCs, we found the majority (56 %) of these transcripts to be expressed in all GIT segments. SLCs were predominantly found in the absorption-responsible gut regions. Both Adhesion GPCRs and SLCs were widely expressed in the rat GIT, suggesting important roles. The distribution of Adhesion GPCRs defines them as a potential pharmacological target. FAs constitute an important energy source and have been implicated in the worldwide obesity increase. FAs and their ratios – indices for activities of e.g. the desaturase enzymes SCD-1 (SCD-16, 16:1n-7/16:0), D6D (18:3n-6/18:2n-6) and D5D (20:4n-6/20:3n-6) – have been associated with e.g. overall mortality and BMI. We examined whether differences in FAs and their indices in five lipid fractions contributed to obesity susceptibility in rats fed a high fat diet (HFD), and the associations of desaturase indices between lipid fractions in animals on different diets. We found that on a HFD, obesity-prone (OP) rats had a higher SCD-16 index and a lower linoleic acid (LA) proportions in subcutaneous adipose tissue (SAT) than obesity-resistant rats. Desaturase indices were significantly correlated between many of the lipid fractions. The higher SCD-16 may indicate higher SCD-1 activity in SAT in OP rats, and combined with lower LA proportions may provide novel insights into HFD-induced obesity. The associations between desaturase indices show that plasma measurements can serve as proxies for some lipid fractions, but the correlations seem to be affected by diet and weight gain.

The thesis involves computer simulation and theoretical studies of dynamics of water under confinement and structural transformation in different complex systems. Based on the systems and phenomena of interest, the work has been classified in to three major parts: I. Dynamics of water under confinement II. Dynamics of water in presence of amphiphilic solutes III. Structural transformation in complex systems The three parts have further been divided into nine chapters. Brief chapter wise outline of the thesis is discussed below. Part I deals with the dynamics of water in confined systems. In Chapter I.1, we provide a brief introduction of water dynamics inc on fined systems. We also give a brief outline of relevant experimental and theoretical techniques used to study the water dynamics under confinement. Chapter I.2 describes a model based analytical study of dynamical correlation in confined systems. Here, we introduce a novel one dimensional Ising model to investigate the propagation and annihilation of dynamical correlations in confined systems and to understand the intriguing shortening of the orientational relaxation time that has been reported for small sized reverse micelles (RMs).In our model, the two spins located at the two end cells are oriented in the opposite directions to mimic the surface effects present in the real systems. These produce opposing polarizations which propagate from the surface to the center, thus producing bulk like condition at the center. This model can be solved analytically for short chains. For long chains, we solve the model numerically with Glauber spin flip dynamics (and also with Metropolis single-spin flip Monte Carlo algorithm).We show that the model satisfactorily reproduces many of the features observed in experiments. Due to the destructive interference among correlations that propagate from the surface to the core, one of the rotational relaxation time components decays faster than the bulk. In general, the relaxation of spins is non-exponential due to the interplay between various interactions. In the limit of strong coupling between the spins or in the limit of low temperature, the nature of the relaxation of spins undergoes a change with the emergence of homogeneous dynamics, where the decay is predominantly exponential. In Chapter I.3, layer-wise distance dependent orientation relaxation of water confined in reverse micelle s(RM)is studied using theoretical and computational tools. We use both a newly constructed spins on a ring (SOR) Ising-type model with modified Shore-Zwanzig rotational dynamics and atomistic simulations with explicit water. Our study explores the size effect of RMs and the role of intermolecular correlations, compromised by the presence of a highly polar surface, on the distance (from the surface) dependence of water relaxation. The SOR model can capture some aspects of distance dependent orientation relaxation, such as acceleration of orientation relaxation at intermediate layers. In atomistic simulations, layer-wise decomposition of hydrogen bond (H-bond) formation pattern clearly reveal that the H-bond arrangement of water at a certain distance away from the surface can remain frustrated due to interaction with the polar surface head groups. We show that this layer-wise analysis also reveals the presence of a non-monotonic, slow relaxation component which can be attributed to the frustration effect and is accentuated in small to intermediate size RMs. For larger RMs, the long-time component decreases monotonically from the interface to the interior of the RMs with slowest relaxation observed at the interface. In ChapterI.4, we present theoretical two dimensional infrared spectroscopic (2D-IR) studies of water confined within RMs of various sizes. Here we focus again mainly on the altered dynamics of confined water by performing a layer-wise decomposition of water. We aim to quantify the relative contributions to the calculated 2D-IR spectra by water molecules located in different layers. The spectra of 0-1 transition clearly show substantial elongation along the diagonal, due to in homogeneous broadening and incomplete spectral diffusion, in the surface water layer of different size of RMs studied in this work. Our study reveals that the motion of the surface water molecules is sub-diffusive, establishing the constrained nature of their dynamics. This is further supported by the two peak nature of the angular analogue of the van Hove correlation function. With increasing system size the motion of water molecules becomes more diffusive in nature and the structural diffusion is observed to be almost completed in the central layer of larger RMs. Comparisons between experiment and simulation help establishing the correspondence between the spectral decomposition available in experimental 2D-IR with the spatial decomposition of simulated 2D-IR. Simulations also allow a quantitative exploration of the relative role of water, sodium ions and sulfonate head groups in irrational dephasing. Interestingly, the negative cross correlation between forces on oxygen and hydrogen of O-H bond in bulk water significantly decreases in the surface layer of different RMs. This negative cross correlation gradually increases in the central layer with increasing size of the RMs and this is found to be partly responsible for the faster relaxation rate of water in the central layer. Part II consists of two chapters and focuses on the dynamics of water in presence of amphiphilic solutes. In Chapter II.1, we present a brief introduction of water – DMSO binary mixture and various anomalous properties of the same. In Chapter II.2, we present theoretical IR study of water dynamics in water–DMSO binary mixtures of different compositions. We show that with increasing DMSO concentration, the IR absorption peak maxima show the presence of structural transformation in similar concentration range, observed in earlier studies. Analysis of H-bonded network near hydrophilic and hydrophobic part of DMSO also suggests that average number of hydrogen bonds near the hydrophobic parts possess maxima at the same concentration range. We also show that with increasing DMSO concentration water dynamics becomes very slow. This has been supported by the diagonal elongation of the 2D-IR spectra and also the slow decay of frequency fluctuation correlation n function (FFCF) and the orientation time correlation function (OTCF). The decoupling of the OTCF establishes that water-DMSOH-bond is much stronger than that of water-water. The last part (Part III) consists of three chapters that deal with structural transformation in various complex systems. In Chapter III.1, we introduce polydisperse systems and present existing theoretical, computer simulation and experimental studies. It also contains the importance and diversity of polydisperse system in nature. In Chapter III.2, we present computer simulation study of melting of polydisperse Lennard-Jones (LJ) system with Gaussian polydispersity in size. The phase diagram reproduces the existence of an early temperature in variant terminal polydispersity (δt0.11), with no signature of re-entrant melting. The absence of re-entrant melting can be attributed to the influence of attractive part of the potential on melting. We find that at terminal polydispersity the fractional density change approaches zero that seems to arise from vanishingly small compressibility of the disordered phase. At constant temperature and volume fraction system undergoes a sharp transition from crystalline solid to disordered state with increasing polydispersity. This has been quantified by second and third order rotational invariant bond orientational orders as well as by the average inherent structure energy. The translational order parameter also indicates similar structural change The free energy calculation further supports the nature of the transition. The third order bond orientational order shows that with increasing polydispersity, local cluster favors more icosahedral-like arrangements and thus the system loses its crystalline symmetry. In Chapter III.3, we present study of phase transition and effect of confinement on it in SOR model. This system is similar to our SOR model discussed in Chapter I.3. The spins execute continuous rotation under a modified XY Hamiltonian. In order to understand the nature of phase transition in such confined spin systems we have performed extensive Monte Carlo simulations. The system size dependence of Binders cumulant, specific heat, order parameter and finite size scaling of order parameter universally suggest the existence of a phase transition. The absence of hysteresis and Scaling of Binders energy cumulant minimum confirm the continuous nature of the transition. The finite size scaling analyses give rise to the mean field nature of the transition. Plausible applications of the proposed model in modeling dipolar liquids in confined systems are also discussed. In Appendix A, we discuss a preliminary study of front propagation in a non-equilibrium system. The model system analogous to the super cooled liquid shows non-Avrami domain growth during rejuvenation. The origin of the non-Avrami nature of the domain growth and the presence of cross over are also discussed. In Appendix B, we discuss umbrella a sampling technique and WHAM analysis which is used in ChapterIII.2 to get the free energy of polydisperse LJ system.

FCC組織を有する純金属と合金において強ひずみ加工法の1つである側方押出し加工（ECAP）法を用いて超微細結晶材を作製し，ECAPの各段階における力学特性と微細組織を調査した．微細組織形成過程におけるセル壁の形成から結晶粒界の形成に着目し，積層欠陥エネルギーと固溶原子による固溶強化の効果の観点から，強ひずみ加工における加工硬化ステージの推移と微細組織形成の関係を議論した. / 博士(工学) / Doctor of Philosophy in Engineering / 同志社大学 / Doshisha University

Die Bodenzone, in der Literatur vielfach auch Wurzelzone, Aerationszone oder ungesättigte Zone genannt, ist geprägt durch variabel-wassergesättigte Verhältnisse und nimmt in vielen Disziplinen eine wichtige Rolle ein. Aus Sicht des Schutzguts Grundwasser stellt sie eine Schutz- und Pufferzone vor oberirdischen Umwelteinflüssen dar, in der eindringende oder eingebrachte Schadstoffe durch die dort ablaufenden Transport-, Abbau- und Sorptionsprozesse retardiert, teilweise bis vollständig abgebaut oder in andere Stoffe umgesetzt werden können, und somit eine Verunreinigung des Grundwassers verhindern kann. Um potenzielle Gefährdungen des Grundwassers anhand einer Altlast oder eines Schadensfalls abschätzen zu können, ist in Deutschland eine Sickerwasserprognose nach dem Bundesbodenschutzgesetz und der Bundesbodenschutzverordnung vorgeschrieben. Hierbei übernimmt die ungesättigte Zone die Funktion des Quell- und Transportterms für den Schadstoff. Der Quellterm dient der Beschreibung des zeitlichen Austragsverhaltens von Schadstoffen aus der Schadstoffquelle mit dem Sickerwasser, der Transportterm beschreibt den Wirkungspfad im Boden von der Geländeoberkante bis zur Grundwasseroberfläche. Die Anforderungen und Aufgaben des vom BMBF geförderten Forschungsvorhabens „Prognose des Schadstoffeintrags in das Grundwasser mit dem Sickerwasser“ (SiWaP) motivierten die Entwicklung des Programms PCSiWaPro. Innerhalb des Vorhabens sollte die Möglichkeit geschaffen werden, mit geringem Aufwand eine modellgestützte Sickerwasserprognose unter Berücksichtigung der Forschungsergebnisse aus SiWaP durchführen zu können. Kommerziell verfügbare Software blieb dabei außen vor, da die Implementierung eigener Prozesse, Datenbanken und Parameter damit nicht möglich ist. Gleichzeitig war eine komplexe Betrachtung der ablaufenden Prozesse erforderlich sowie die Dokumentation der Ein- und Ausgabedaten für eine entsprechende Nachweispflicht. Dies führte zur Entwicklung einer grafischen Benutzeroberfläche (GUI) mit einem Assistenten, der den Anwender in 5 sequenziell ablaufenden Schritten zu einem physikalisch begründeten Ergebnis führt (Protokoll). Alle notwendigen Eingaben werden dazu mit sinnvollen Werten vorbelegt und bei Änderung durch den Nutzer auf Plausibilität geprüft. Gleichzeitig sollte die Funktionalität nicht auf die Möglichkeiten des Assistenten beschränkt bleiben und dem erfahrenen Modellierer alle Optionen der numerischen Simulation bereitstellen. Die Dokumentation der Ein- und Ausgabedaten wird dabei durch die Verwendung von Datenbanken sichergestellt. Für den Einsatz in Ingenieurbüros, Behörden oder auch international war die GUI mehrsprachig zu implementieren. Diese Anforderungen begründeten die Entwicklung eines Simulationssystems, um den Wasserhaushalt und Stofftransport in ungesättigten Böden auch unter komplexen Bedingungen berechnen zu können. Das aus dem zuvor genannten BMBF-Verbundvorhaben SiWaP entstandene Programm PCSiWaPro war wesentlicher Bestandteil nachfolgender Forschungsvorhaben, deren Ergebnisse in die weitere Entwicklung des Programms einflossen und dessen Anwendungsgebiete außerhalb der Sickerwasserprognose erweiterten. So sind erforderliche Eingangsdaten wie bodenhydraulische und Stofftransportparameter oft mit Unsicherheiten behaftet oder können nur in Wertebereichen gefasst werden. Um derartige Unschärfen auch in den Berechnungsergebnissen von numerischen Simulationen ausweisen zu können, wurde die Fuzzy-Set-Theorie verwendet, die eine Zuordnung der Unsicherheiten über sogenannte α-Schnitte ermöglicht. Für jeden unscharfen Parameter kann dessen Schwankungsbreite definiert und in der Simulation berücksichtigt werden. Die Ausweisung der Unschärfen im Ergebnis erfolgt unter Angabe des sich ergebenden Minimums und Maximums der berechneten Größe (Druckhöhe, Konzentration). Anhand verschiedener Beispielanwendungen werden die in der Arbeit vorgestellten Problemstellungen durch Einsatz von PCSiWaPro behandelt. Die Arbeit gibt ebenso einen Ausblick auf weiterführenden Forschungs- und Entwicklungsbedarf, der sich aus den in der Arbeit erzielten Ergebnissen und Betrachtungen ableiten lässt.:Abbildungsverzeichnis Tabellenverzeichnis Abkürzungsverzeichnis Symbolverzeichnis 1 Einleitung 2 Wasserhaushaltsberechnung in variabel gesättigten porösen Medien 2.1 Zugrundeliegende Gleichung 2.2 Numerische Lösung 3 Transport- und Umsetzungsprozesse 3.1 Erhaltungsgleichung 3.2 Transportprozesse 3.3 Umsetzungsprozesse 3.4 Basisgleichung für den Stofftransport in PCSiWaPro 3.5 Numerische Lösung 4 Entwicklung des Programms PCSiWaPro 4.1 Softwarearchitektur 4.2 Datenbankkonzept 4.3 Benutzeroberfläche für das Preprocessing 4.4 Ergebnisvisualisierung und Postprocessing 4.5 Parallelisierung des Rechenkernels 4.6 Dual-Porosität nach DURNER 4.7 Strömungsrandbedingung als zeitvariable Polygonfunktion 4.8 Berücksichtigung von Unsicherheiten in den Eingangsdaten 5 Anwendungsbeispiele 5.1 Deichdurchströmung 5.2 Modellgestützte Sickerwasserprognose mit unscharfen Eingangsdaten 5.3 Test der Parallelisierung am synthetischen Beispiel 5.4 Zusammenfassung Anwendungsbeispiele 6 Zusammenfassung und Ausblick 7 Literaturverzeichnis 8 Anhang / The soil zone, often referred to as root zone, aeration zone or unsaturated zone in the literature, is characterized by variably saturated conditions and is of particular importance in many disciplines. From the groundwater point of view, it is a zone for protection and buffering of environmental processes at the surface. Penetrating hazardous substances can be retarded or even completely decayed due to the transport, degradation and sorption processes which occur and thus, can prevent a contamination of the groundwater. In order to estimate potential threats to the groundwater based on a contaminated site or a damage, a leachate forecast is required in Germany according to the Federal Soil Protection Act (BBodSchG) and the Federal Soil Protection Ordinance (BBodSchV). The unsaturated zone takes on the function of the source and transport term for the pollutant. The source term function is used to describe the temporal discharge behavior of pollutants from the contaminant source with the leachate, the transport term describes the action path in the soil from the top of the site to the groundwater surface. The requirements and tasks of the BMBF-funded research project 'Prognosis of Pollutant Infiltration into Groundwater with Leachate' (“Prognose des Schadstoffeintrags in das Grundwasser mit dem Sickerwasser”) (SiWaP) motivated the development of the PCSiWaPro program. Within the project, the possibility should be created to be able to carry out a model-based leachate forecast with little effort, taking into account the research results from the SiWaP project. Commercially available software had to be left out, since the implementation of new processes, databases and parameters is not possible. At the same time, a total consideration of the complex processes taking place was necessary, as was the documentation of the input and output data to provide evidence. This led to the development of a graphical user interface (GUI) with an assistant that leads the user in 5 sequential steps to a physically based result including a protocol. All necessary input data are pre-assigned with useful values and checked for plausibility when changed by the user. At the same time, the functionality should not be limited to the possibilities of the assistant and the GUI must provide all available options of a numerical simulation to advanced users. The documentation of the input and output data is ensured by using databases. The GUI provides multiple languages for use in engineering offices, authorities or international projects. These requirements justified the development of a simulation system to be able to calculate the water balance and solute transport in unsaturated soils even under complex conditions. The PCSiWaPro program, emerged from the BMBF joint project SiWaP mentioned above, was an integral part of subsequent research projects, the results of which were incorporated into the further development of the program and expanded its fields of application outside of the leachate forecast. Required input data such as soil hydraulic and solute transport parameters are often subject to uncertainties or can only be captured in value ranges. In order to show such blurring in the calculation results of numerical simulations, the fuzzy set theory was used, which enables the uncertainties to be assigned using so-called α-cuts. The fluctuation range for each uncertain parameter can be defined individually and considered in the simulation. The blurring in the result is indicated by specifying the resulting minimum and maximum of the calculated quantity (pressure level, concentration). Using various sample applications, the problems presented in the thesis are dealt with by using PCSiWaPro. The thesis also gives an outlook on further research and development perspectives, which are derived from the results achieved in this thesis and the demands from the daily practice.:Abbildungsverzeichnis Tabellenverzeichnis Abkürzungsverzeichnis Symbolverzeichnis 1 Einleitung 2 Wasserhaushaltsberechnung in variabel gesättigten porösen Medien 2.1 Zugrundeliegende Gleichung 2.2 Numerische Lösung 3 Transport- und Umsetzungsprozesse 3.1 Erhaltungsgleichung 3.2 Transportprozesse 3.3 Umsetzungsprozesse 3.4 Basisgleichung für den Stofftransport in PCSiWaPro 3.5 Numerische Lösung 4 Entwicklung des Programms PCSiWaPro 4.1 Softwarearchitektur 4.2 Datenbankkonzept 4.3 Benutzeroberfläche für das Preprocessing 4.4 Ergebnisvisualisierung und Postprocessing 4.5 Parallelisierung des Rechenkernels 4.6 Dual-Porosität nach DURNER 4.7 Strömungsrandbedingung als zeitvariable Polygonfunktion 4.8 Berücksichtigung von Unsicherheiten in den Eingangsdaten 5 Anwendungsbeispiele 5.1 Deichdurchströmung 5.2 Modellgestützte Sickerwasserprognose mit unscharfen Eingangsdaten 5.3 Test der Parallelisierung am synthetischen Beispiel 5.4 Zusammenfassung Anwendungsbeispiele 6 Zusammenfassung und Ausblick 7 Literaturverzeichnis 8 Anhang