A two-fluid model for refrigerant flow through adiabatic capillary tubes

This work presents a numerical model to simulate refrigerant flow through capillary tubes, commonly used as expansion devices in refrigeration systems. The flow is divided in a single-phase region, where the refrigerant is in the subcooled liquid state, and a region of two-phase flow. The capillary tube is considered straight and horizontal. The flow is taken as one-dimensional and adiabatic. Steady-state condition is also assumed and the metastable flow phenomena are neglected. The two-fluid model, considering the hydrodynamic and thermal non-equilibrium between the liquid and vapor phases, is applied to the two-phase flow region. Comparisons are made with experimental measurements of the mass flow rate and pressure distribution along two capillary tubes working with refrigerant R-134a in different operating conditions. The results indicate that the present model provides a better estimation than the commonly employed homogeneous model. Some computational results referring to the quality, void fraction, velocities, and temperatures of each phase are presented and discussed.

Anti-erosive properties of solutions containing fluoride and different film-forming agents

Objectives: To evaluate the anti-erosive potential of solutions containing sodium fluoride (NaF, 225 ppm F) and different film-forming agents.Methods: In Phase 1, hydroxyapatite crystals were pre-treated with solutions containing NaF (F), linear sodium polyphosphate (LPP), sodium pyrophosphate tetrabasic (PP), sodium tripolyphosphate (STP), sodium caseinate (SC), bovine serum albumin (BSA), stannous chloride (Sn) and some combinations thereof. Deionized water was the control (C). The pH-stat method was used to evaluate hydroxyapatite dissolution. In Phase 2, the most effective solutions were tested in two independent experiments. Both consisted of an erosion-remineralization cycling model using enamel and dentine specimens with three solution treatments per day. In Phase 2a, the challenge was performed with 0.3% citric acid (pH = 3.8). In Phase 2b, 1% citric acid (pH = 2.4) was used. Hard tissue surface loss was determined profilometrically. Data were analyzed with two-way ANOVA and Tukey tests.Results: In Phase 1, F, LPP, Sn and some of their combinations caused the greatest reduction in hydroxyapatite dissolution. In Phase 2a, C showed the highest enamel loss, followed by LPP. There were no differences between all other groups. In Phase 2b: (F + LPP + Sn) < (F + LPP) = (F + Sn) < (F) = (LPP + Sn) < (LPP) < (Sn) < C. For dentine, in both experiments, only the fluoride-containing groups showed lower surface loss than C, except for LPP + Sn in 2a.Conclusions: F, Sn, LPP reduced enamel erosion, this effect was enhanced by their combination under highly erosive conditions. For dentine, the F-containing groups showed similar protective effect.Clinical significance: The addition of LPP and/or Sn can improve the fluoride solution protection against erosion of enamel but not of dentine. (C) 2015 Elsevier Ltd. All rights reserved.

Anxiolytic-Like Property of Risperidone and Olanzapine as Examined in Multiple Measures of Fear in Rats

Atypical antipsychotics are also used in the treatment of anxiety-related disorders. Clinical and preclinical evidence regarding their intrinsic anxiolytic efficacy has been mixed. In this study, we examined the potential anxiolytic-like effects of risperidone and olanzapine, and compared them with haloperidol, chlordiazepoxide (a prototype of sedative–anxiolytic drug) or citalopram (a selective serotonin reuptake inhibitor). We used a composite of two-way avoidance conditioning and acoustic startle reflex model and examined the effects of drug treatments during the acquisition phase (Experiment 1) or extinction phase (Experiments 2 and 3) on multiple measures of conditioned and unconditioned fear/anxiety-like responses. In Experiment 4, we further compared risperidone, olanzapine, haloperidol, citalopram and chlordiazepoxide in a standard elevated plus maze test. Results revealed three distinct anxiolytic-like profiles associated with risperidone, olanzapine and chlordiazepoxide. Risperidone, especially at 1.0 mg/kg, significantly decreased the number of avoidance responses, 22 kHz ultrasonic vocalization, avoidance conditioning-induced hyperthermia and startle reactivity, but did not affect defecations or time spent on the open arms. Olanzapine (2.0 mg/kg, sc) significantly decreased the number of avoidance responses, 22 kHz vocalization and amount of defecations, but it did not inhibit startle reactivity and time spent on the open arms. Chlordiazepoxide (10 mg/kg, ip) significantly decreased the number of 22 kHz vocalization, avoidance conditioning-induced hyperthermia and amount of defecations, and increased time spent on the open arms, but did not decrease avoidance responses or startle reactivity. Haloperidol and citalopram did not display any anxiolytic-like property in these tests. The results highlight the importance of using multiple measures of fear-related responses to delineate behavioral profiles of psychotherapeutic drugs.

Process for producing biodiesel fuel with reduced viscosity and a cloud point below thirty-two (32) degrees fahrenheit

Triglycerides are reacted in a liquid phase reaction with methanol and a homogeneous basic catalyst. The reaction yields a spatially separated two phase result with an upper located non-polar phase consisting principally of non-polar methyl esters and a lower located phase consisting principally of glycerol and residual methyl esters. The glycerol phase is passed through a strong cationic ion exchanger to remove anions, resulting in a neutral product which is flashed to remove methanol and which is reacted with isobutylene in the presence of a strong acid catalyst to produce glycerol ethers. The glycerol ethers are then added back to the upper located methyl ethyl ester phase to provide an improved biodiesel fuel.

Model-based reuse for crosscutting frameworks: assessing reuse and maintenance effort

Abstract Background Over the last years, a number of researchers have investigated how to improve the reuse of crosscutting concerns. New possibilities have emerged with the advent of aspect-oriented programming, and many frameworks were designed considering the abstractions provided by this new paradigm. We call this type of framework Crosscutting Frameworks (CF), as it usually encapsulates a generic and abstract design of one crosscutting concern. However, most of the proposed CFs employ white-box strategies in their reuse process, requiring two mainly technical skills: (i) knowing syntax details of the programming language employed to build the framework and (ii) being aware of the architectural details of the CF and its internal nomenclature. Also, another problem is that the reuse process can only be initiated as soon as the development process reaches the implementation phase, preventing it from starting earlier. Method In order to solve these problems, we present in this paper a model-based approach for reusing CFs which shields application engineers from technical details, letting him/her concentrate on what the framework really needs from the application under development. To support our approach, two models are proposed: the Reuse Requirements Model (RRM) and the Reuse Model (RM). The former must be used to describe the framework structure and the later is in charge of supporting the reuse process. As soon as the application engineer has filled in the RM, the reuse code can be automatically generated. Results We also present here the result of two comparative experiments using two versions of a Persistence CF: the original one, whose reuse process is based on writing code, and the new one, which is model-based. The first experiment evaluated the productivity during the reuse process, and the second one evaluated the effort of maintaining applications developed with both CF versions. The results show the improvement of 97% in the productivity; however little difference was perceived regarding the effort for maintaining the required application. Conclusion By using the approach herein presented, it was possible to conclude the following: (i) it is possible to automate the instantiation of CFs, and (ii) the productivity of developers are improved as long as they use a model-based instantiation approach.

Diazotrophic activity of Trichodesmium and unicellular cyanobacteria in the subtropical NE Atlantic

Programa de Doctorado en Oceanografía

Bioremediation of PAHs - Limitations and soultions

Introduction 1.1 Occurrence of polycyclic aromatic hydrocarbons (PAH) in the environment Worldwide industrial and agricultural developments have released a large number of natural and synthetic hazardous compounds into the environment due to careless waste disposal, illegal waste dumping and accidental spills. As a result, there are numerous sites in the world that require cleanup of soils and groundwater. Polycyclic aromatic hydrocarbons (PAHs) are one of the major groups of these contaminants (Da Silva et al., 2003). PAHs constitute a diverse class of organic compounds consisting of two or more aromatic rings with various structural configurations (Prabhu and Phale, 2003). Being a derivative of benzene, PAHs are thermodynamically stable. In addition, these chemicals tend to adhere to particle surfaces, such as soils, because of their low water solubility and strong hydrophobicity, and this results in greater persistence under natural conditions. This persistence coupled with their potential carcinogenicity makes PAHs problematic environmental contaminants (Cerniglia, 1992; Sutherland, 1992). PAHs are widely found in high concentrations at many industrial sites, particularly those associated with petroleum, gas production and wood preserving industries (Wilson and Jones, 1993). 1.2 Remediation technologies Conventional techniques used for the remediation of soil polluted with organic contaminants include excavation of the contaminated soil and disposal to a landfill or capping - containment - of the contaminated areas of a site. These methods have some drawbacks. The first method simply moves the contamination elsewhere and may create significant risks in the excavation, handling and transport of hazardous material. Additionally, it is very difficult and increasingly expensive to find new landfill sites for the final disposal of the material. The cap and containment method is only an interim solution since the contamination remains on site, requiring monitoring and maintenance of the isolation barriers long into the future, with all the associated costs and potential liability. A better approach than these traditional methods is to completely destroy the pollutants, if possible, or transform them into harmless substances. Some technologies that have been used are high-temperature incineration and various types of chemical decomposition (for example, base-catalyzed dechlorination, UV oxidation). However, these methods have significant disadvantages, principally their technological complexity, high cost , and the lack of public acceptance. Bioremediation, on the contrast, is a promising option for the complete removal and destruction of contaminants. 1.3 Bioremediation of PAH contaminated soil & groundwater Bioremediation is the use of living organisms, primarily microorganisms, to degrade or detoxify hazardous wastes into harmless substances such as carbon dioxide, water and cell biomass Most PAHs are biodegradable unter natural conditions (Da Silva et al., 2003; Meysami and Baheri, 2003) and bioremediation for cleanup of PAH wastes has been extensively studied at both laboratory and commercial levels- It has been implemented at a number of contaminated sites, including the cleanup of the Exxon Valdez oil spill in Prince William Sound, Alaska in 1989, the Mega Borg spill off the Texas coast in 1990 and the Burgan Oil Field, Kuwait in 1994 (Purwaningsih, 2002). Different strategies for PAH bioremediation, such as in situ , ex situ or on site bioremediation were developed in recent years. In situ bioremediation is a technique that is applied to soil and groundwater at the site without removing the contaminated soil or groundwater, based on the provision of optimum conditions for microbiological contaminant breakdown.. Ex situ bioremediation of PAHs, on the other hand, is a technique applied to soil and groundwater which has been removed from the site via excavation (soil) or pumping (water). Hazardous contaminants are converted in controlled bioreactors into harmless compounds in an efficient manner. 1.4 Bioavailability of PAH in the subsurface Frequently, PAH contamination in the environment is occurs as contaminants that are sorbed onto soilparticles rather than in phase (NAPL, non aqueous phase liquids). It is known that the biodegradation rate of most PAHs sorbed onto soil is far lower than rates measured in solution cultures of microorganisms with pure solid pollutants (Alexander and Scow, 1989; Hamaker, 1972). It is generally believed that only that fraction of PAHs dissolved in the solution can be metabolized by microorganisms in soil. The amount of contaminant that can be readily taken up and degraded by microorganisms is defined as bioavailability (Bosma et al., 1997; Maier, 2000). Two phenomena have been suggested to cause the low bioavailability of PAHs in soil (Danielsson, 2000). The first one is strong adsorption of the contaminants to the soil constituents which then leads to very slow release rates of contaminants to the aqueous phase. Sorption is often well correlated with soil organic matter content (Means, 1980) and significantly reduces biodegradation (Manilal and Alexander, 1991). The second phenomenon is slow mass transfer of pollutants, such as pore diffusion in the soil aggregates or diffusion in the organic matter in the soil. The complex set of these physical, chemical and biological processes is schematically illustrated in Figure 1. As shown in Figure 1, biodegradation processes are taking place in the soil solution while diffusion processes occur in the narrow pores in and between soil aggregates (Danielsson, 2000). Seemingly contradictory studies can be found in the literature that indicate the rate and final extent of metabolism may be either lower or higher for sorbed PAHs by soil than those for pure PAHs (Van Loosdrecht et al., 1990). These contrasting results demonstrate that the bioavailability of organic contaminants sorbed onto soil is far from being well understood. Besides bioavailability, there are several other factors influencing the rate and extent of biodegradation of PAHs in soil including microbial population characteristics, physical and chemical properties of PAHs and environmental factors (temperature, moisture, pH, degree of contamination). Figure 1: Schematic diagram showing possible rate-limiting processes during bioremediation of hydrophobic organic contaminants in a contaminated soil-water system (not to scale) (Danielsson, 2000). 1.5 Increasing the bioavailability of PAH in soil Attempts to improve the biodegradation of PAHs in soil by increasing their bioavailability include the use of surfactants , solvents or solubility enhancers.. However, introduction of synthetic surfactant may result in the addition of one more pollutant. (Wang and Brusseau, 1993).A study conducted by Mulder et al. showed that the introduction of hydropropyl-ß-cyclodextrin (HPCD), a well-known PAH solubility enhancer, significantly increased the solubilization of PAHs although it did not improve the biodegradation rate of PAHs (Mulder et al., 1998), indicating that further research is required in order to develop a feasible and efficient remediation method. Enhancing the extent of PAHs mass transfer from the soil phase to the liquid might prove an efficient and environmentally low-risk alternative way of addressing the problem of slow PAH biodegradation in soil.

Diagnostic techniques for EHD and MHD interaction

The impact of plasma technologies is growing both in the academic and in the industrial fields. Nowadays, a great interest is focused in plasma applications in aeronautics and astronautics domains. Plasma actuators based on the Magneto-Hydro-Dynamic (MHD) and Electro- Hydro-Dynamic (EHD) interactions are potentially able to suitably modify the fluid-dynamics characteristics around a flying body without utilizing moving parts. This could lead to the control of an aircraft with negligible response time, more reliability and improvements of the performance. In order to study the aforementioned interactions, a series of experiments and a wide number of diagnostic techniques have been utilized. The EHD interaction, realized by means of a Dielectric Barrier Discharge (DBD) actuator, and its impact on the boundary layer have been evaluated by means of two different experiments. In the first one a three phase multi-electrode flat panel actuator is used. Different external flow velocities (from 1 to 20m/s) and different values of the supplied voltage and frequency have been considered. Moreover a change of the phase sequence has been done to verify the influence of the electric field existing between successive phases. Measurements of the induced speed had shown the effect of the supply voltage and the frequency, and the phase order in the momentum transfer phenomenon. Gains in velocity, inside the boundary layer, of about 5m/s have been obtained. Spectroscopic measurements allowed to determine the rotational and the vibrational temperature of the plasma which lie in the range of 320 ÷ 440°K and of 3000 ÷ 3900°K respectively. A deviation from thermodynamic equilibrium had been found. The second EHD experiment is realized on a single electrode pair DBD actuator driven by nano-pulses superimposed to a DC or an AC bias. This new supply system separates the plasma formation mechanism from the acceleration action on the fluid, leading to an higher degree of the control of the process. Both the voltage and the frequency of the nano-pulses and the amplitude and the waveform of the bias have been varied during the experiment. Plasma jets and vortex behavior had been observed by means of fast Schlieren imaging. This allowed a deeper understanding of the EHD interaction process. A velocity increase in the boundary layer of about 2m/s had been measured. Thrust measurements have been performed by means of a scales and compared with experimental data reported in the literature. For similar voltage amplitudes thrust larger than those of the literature, had been observed. Surface charge measurements led to realize a modified DBD actuator able to obtain similar performances when compared with that of other experiments. However in this case a DC bias replacing the AC bias had been used. MHD interaction experiments had been carried out in a hypersonic wind tunnel in argon with a flow of Mach 6. Before the MHD experiments a thermal, fluid-dynamic and plasma characterization of the hypersonic argon plasma flow have been done. The electron temperature and the electron number density had been determined by means of emission spectroscopy and microwave absorption measurements. A deviation from thermodynamic equilibrium had been observed. The electron number density showed to be frozen at the stagnation region condition in the expansion through the nozzle. MHD experiments have been performed using two axial symmetric test bodies. Similar magnetic configurations were used. Permanent magnets inserted into the test body allowed to generate inside the plasma azimuthal currents around the conical shape of the body. These Faraday currents are responsible of the MHD body force which acts against the flow. The MHD interaction process has been observed by means of fast imaging, pressure and electrical measurements. Images showed bright rings due to the Faraday currents heating and exciting the plasma particles. Pressure measurements showed increases of the pressure in the regions where the MHD interaction is large. The pressure is 10 to 15% larger than when the MHD interaction process is silent. Finally by means of electrostatic probes mounted flush on the test body lateral surface Hall fields of about 500V/m had been measured. These results have been used for the validation of a numerical MHD code.

Allestimenti di reattori multistadio per la digestione anaerobica dei reflui agro-industriali e confronto con processo convenzionale

This study fits into the context of activities aim at waste bioremediation and valorization through the production of energy according to principles of environmental sustainability. The experimental work was carried out at the laboratories of the Department of Civil Engineering, Environmental and Materials (DICAM) of the Faculty of Engineering. The main objective was to enhance the treatment of high organic loading waste, such as manure and cheese whey, through advanced anaerobic digestion systems in order to obtain biogas rich in methane. On the basis of the premise that the environmental conditions pertaining in most anaerobic wastewater digesters are not optimal for both fermentative and methanogenic microorganisms, the research was particularly focused on the implementation of two-phase anaerobic digesters. In fact a two-phase process permits selection and enrichment of different bacteria in each digester by independently controlling the digester operating conditions. Thus, the first phase (acidogenesis) can be operated to optimize acidogenic growth and the second phase (methanogenesis) to optimize methanogenic growth. (Ince O. , 1998). Before reactors’ set up, , some lab scale experiments were carried out to identify the best manure and whey ratio and the best conditions of temperature, pH, hydraulic retention time of acidogenesis an methanogenic phases.

Phasenverhalten von Polyethylen in Mischsystemen

Die vorliegende Arbeit beschäftigt sich mit dem Phasenverhalten von Polyethylen (PE) in nicht-reaktiven und in reaktiven Systemen. Von drei eng verteilten Polyethylenen (Mw = 6,4, 82 bzw. 380 kg/mol) in n-Hexan sowie für das System 2,2-Dimethylbutan / PE 82 wurde die Entmischung in Abhängigkeit von der Zusammensetzung, dem Druck und der Temperatur experimentell bestimmt. Die Modellierung der Trübungskurven erfolgte nach der Theorie von Sanchez und Lacombe. Dieser Ansatz beschreibt die Ergebnisse qualitativ und kann in einem engen Temperatur- und Druckbereich für gegebenes Molekulargewicht die kritische Temperatur und den kritischen Druck quantitativ vorhersagen. Durch Extrapolation der kritischen Temperatur der verschiedenen Lösungen von PE in n-Hexan auf unendliches Molekulargewicht nach Shultz-Flory wurde im Druckbereich von 20 bis 100 bar und im Temperaturbereich von 130 bis 200 °C eine Grenzlinie bestimmt. Diese Linie trennt unabhängig vom Molekulargewicht des Polymers und der Zusammensetzung der Mischung das Zweiphasengebiet vom homogenen Bereich. Im Fall des Mischlösungsmittels n-Hexan / 2,2-Dimethylbutan wurde für eine annähernd kritische Polymerkonzentration die Abhängigkeit der Entmischungsbedingungen von der Zusammensetzung untersucht. Durch einfache Erweiterung der Sanchez-Lacombe-Theorie und Einführen eines Fitparameters konnte das ternäre System beschrieben werden. An einer breit verteilten PE-Probe wurden Experimente zur Fraktionierung von PE in n-Hexan durchgeführt. Die Analyse der in den koexistenten Phasen enthaltenen Polymere lieferte Informationen über die Konzentration und die Molekulargewichtsverteilung des PE in diesen Phasen sowie die kritische Zusammensetzung der Mischung. Von verschiedenen PE-Lösungen (Mw = 0,5 kg/mol) wurde die polymerisationsinduzierte Phasenseparation in Isobornylmethacrylat mit und ohne Vernetzer untersucht. Mit 15 Gew.-% PE und in Abwesenheit von Vernetzer findet die Entmischung erst bei hohen Umsätzen statt. Die Charakterisierung der resultierenden Proben zeigte, dass sich etwas mehr als 5 Gew.-% PE im Polyisobornylmethacrylat lösen. Die Glasübergangstemperaturen der Polymermischungen steigen mit steigender Vernetzer- und sinkender Polyethylenkonzentration. Bei Proben mit 15 Gew.-% PE zeigte sich folgendes: 5 Gew.-% Vernetzer führen zu großen PE-Bereichen (150 - 200 nm) in der Matrix und der Kristallinitätsgrad ist gering. Bei der Polymermischung mit 10 Gew.-% Vernetzer bilden sich sehr kleine Polyethylenkristalle (< 80 nm) und der Kristallinitätsgrad ist hoch. Ohne Vernetzer hängt der Kristallinitätsgrad - wie bei reinem PE - von der Abkühlrate ab, mit Vernetzer ist er von ihr unabhängig.

Measurement of nonmethane organic carbon

The present dissertation focuses on the measurement of nonmethane organic carbon compounds (NMOC) and their exchange by biosphere-atmosphere interactions. To access the accuracy, precision, and reproducibility of NMOC analysis, two intercomparison experiments were carried out during the present study. These experiments comprised the sampling of NMOCs on graphitised carbon blacks, followed by gas-chromatographic analysis. Furthermore, they comprised the sampling of short chain carbonyl compounds on solid phase extraction cartridges and their analysis by high pressure liquid chromatography. To investigate the exchange of NMOCs between vegetation and the atmosphere, plant enclosure studies were performed on two European deciduous tree species. These measurements were conducted during two consecutive summer seasons by utilisation of the above specified techniques on sunlit and shaded leaves of European beech (Fagus sylvatica L., monoterpene emitter) and sunlit leaves of English oak (Quercus robur L., isoprene emitter). According to its broad geographical distribution, the impact of European beech on the European monoterpene budget was characterized by a model simulation. Complementary an instrument was developed, that is capable of measuring the amount of total NMOC that is exchanged by biosphere-atmosphere interactions. The instrument was tested under laboratory conditions and was evaluated versus an independent method performing branch enclosure measurements.

Heuristic algorithms for the Capacitated Location-Routing Problem and the Multi-Depot Vehicle Routing Problem

The Capacitated Location-Routing Problem (CLRP) is a NP-hard problem since it generalizes two well known NP-hard problems: the Capacitated Facility Location Problem (CFLP) and the Capacitated Vehicle Routing Problem (CVRP). The Multi-Depot Vehicle Routing Problem (MDVRP) is known to be a NP-hard since it is a generalization of the well known Vehicle Routing Problem (VRP), arising with one depot. This thesis addresses heuristics algorithms based on the well-know granular search idea introduced by Toth and Vigo (2003) to solve the CLRP and the MDVRP. Extensive computational experiments on benchmark instances for both problems have been performed to determine the effectiveness of the proposed algorithms. This work is organized as follows: Chapter 1 describes a detailed overview and a methodological review of the literature for the the Capacitated Location-Routing Problem (CLRP) and the Multi-Depot Vehicle Routing Problem (MDVRP). Chapter 2 describes a two-phase hybrid heuristic algorithm to solve the CLRP. Chapter 3 shows a computational comparison of heuristic algorithms for the CLRP. Chapter 4 presents a hybrid granular tabu search approach for solving the MDVRP.

Numerische und analytische Untersuchungen stark korrelierter fermionischer Mehrbandsysteme

In dieser Arbeit werden vier unterschiedliche, stark korrelierte, fermionische Mehrbandsysteme untersucht. Es handelt sich dabei um ein Mehrstörstellen-Anderson-Modell, zwei Hubbard-Modelle sowie ein Mehrbandsystem, wie es sich aus einer ab initio-Beschreibung für ein korreliertes Halbmetall ergibt.rnrnDie Betrachtung des Mehrstörstellen-Anderson-Modells konzentriert sich auf die Untersuchung des Einflusses der Austauschwechselwirkung und der nicht-lokalen Korrelationen zwischen zwei Störstellen in einem einfach-kubischen Gitter. Das zentrale Resultat ist die Abstandsabhängigkeit der Korrelationen der Störstellenelektronen, welche stark von der Gitterdimension und der relativen Position der Störstellen abhängen. Bemerkenswert ist hier die lange Reichweite der Korrelationen in der Diagonalrichtung des Gitters. Außerdem ergibt sich, dass eine antiferromagnetische Austauschwechselwirkung ein Singulett zwischen den Störstellenelektronen gegenüber den Kondo-Singuletts der einzelnen Störstellen favorisiert und so den Kondo-Effekt der einzelnen Störstellen behindert.rnrnEin Zweiband-Hubbard-Modell, das Jz-Modell, wird im Hinblick auf seine Mott-Phasen in Abhängigkeit von Dotierung und Kristallfeldaufspaltung auf dem Bethe-Gitter untersucht. Die Entartung der Bänder ist durch eine unterschiedliche Bandbreite aufgehoben. Wichtigstes Ergebnis sind die Phasendiagramme in Bezug auf Wechselwirkung, Gesamtfüllung und Kristallfeldparameter. Im Vergleich zu Einbandmodellen kommen im Jz-Modell sogenannte orbital-selektive Mott-Phasen hinzu, die, abhängig von Wechselwirkung, Gesamtfüllung und Kristallfeldparameter, einerseits metallischen und andererseits isolierenden Charakter haben. Ein neuer Aspekt ergibt sich durch den Kristallfeldparameter, der die ionischen Einteilchenniveaus relativ zueinander verschiebt, und für bestimmte Werte eine orbital-selektive Mott-Phase des breiten Bands ermöglicht. Im Vergleich mit analytischen Näherungslösungen und Einbandmodellen lassen sich generische Vielteilchen- und Korrelationseffekte von typischen Mehrband- und Einteilcheneffekten differenzieren.rnrnDas zweite untersuchte Hubbard-Modell beschreibt eine magneto-optische Falle mit einer endlichen Anzahl Gitterplätze, in welcher fermionische Atome platziert sind. Es wird eine z-antiferromagnetische Phase unter Berücksichtigung nicht-lokaler Vielteilchenkorrelationen erhalten, und dabei werden bekannte Ergebnisse einer effektiven Einteilchenbeschreibung verbessert.rnrnDas korrelierte Halbmetall wird im Rahmen einer Mehrbandrechnung im Hinblick auf Korrelationseffekte untersucht. Ausgangspunkt ist eine ab initio-Beschreibung durch die Dichtefunktionaltheorie (DFT), welche dann durch die Hinzunahme lokaler Korrelationen ergänzt wird. Die Vielteilcheneffekte werden an Hand einer einfachen Wechselwirkungsnäherung verdeutlicht, und für ein Wechselwirkungsmodell in sphärischer Symmetrie präzisiert. Es ergibt sich nur eine schwache Quasiteilchenrenormierung. Besonders für röntgenspektroskopische Experimente wird eine gute Übereinstimmung erzielt.rnrnDie numerischen Ergebnisse für das Jz-Modell basieren auf Quanten-Monte-Carlo-Simulationen im Rahmen der dynamischen Molekularfeldtheorie (DMFT). Für alle anderen Systeme wird ein Mehrband-Algorithmus entwickelt und implementiert, welcher explizit nicht-diagonale Mehrbandprozesse berücksichtigt.rnrn

Computer simulations of colloidal fluids in confinement

Computer-Simulationen von Kolloidalen Fluiden in Beschränkten Geometrien Kolloidale Suspensionen, die einen Phasenübergang aufweisen, zeigen eine Vielfalt an interessanten Effekten, sobald sie auf eine bestimmte Geometrie beschränkt werden, wie zum Beispiel auf zylindrische Poren, sphärische Hohlräume oder auf einen Spalt mit ebenen Wänden. Der Einfluss dieser verschiedenen Geometrietypen sowohl auf das Phasenverhalten als auch auf die Dynamik von Kolloid-Polymer-Mischungen wird mit Hilfe von Computer-Simulationen unter Verwendung des Asakura-Oosawa- Modells, für welches auf Grund der “Depletion”-Kräfte ein Phasenübergang existiert, untersucht. Im Fall von zylindrischen Poren sieht man ein interessantes Phasenverhalten, welches vom eindimensionalen Charakter des Systems hervorgerufen wird. In einer kurzen Pore findet man im Bereich des Phasendiagramms, in dem das System typischerweise entmischt, entweder eine polymerreiche oder eine kolloidreiche Phase vor. Sobald aber die Länge der zylindrischen Pore die typische Korrelationslänge entlang der Zylinderachse überschreitet, bilden sich mehrere quasi-eindimensionale Bereiche der polymerreichen und der kolloidreichen Phase, welche von nun an koexistieren. Diese Untersuchungen helfen das Verhalten von Adsorptionshysteresekurven in entsprechenden Experimenten zu erklären. Wenn das Kolloid-Polymer-Modellsystem auf einen sphärischen Hohlraum eingeschränkt wird, verschiebt sich der Punkt des Phasenübergangs von der polymerreichen zur kolloidreichen Phase. Es wird gezeigt, dass diese Verschiebung direkt von den Benetzungseigenschaften des Systems abhängt, was die Beobachtung von zwei verschiedenen Morphologien bei Phasenkoexistenz ermöglicht – Schalenstrukturen und Strukturen des Janustyps. Im Rahmen der Untersuchung von heterogener Keimbildung von Kristallen innerhalb einer Flüssigkeit wird eine neue Simulationsmethode zur Berechnung von Freien Energien der Grenzfläche zwischen Kristall- bzw. Flüssigkeitsphase undWand präsentiert. Die Resultate für ein System von harten Kugeln und ein System einer Kolloid- Polymer-Mischung werden anschließend zur Bestimmung von Kontaktwinkeln von Kristallkeimen an Wänden verwendet. Die Dynamik der Phasenseparation eines quasi-zweidimensionalen Systems, welche sich nach einem Quench des Systems aus dem homogenen Zustand in den entmischten Zustand ausbildet, wird mit Hilfe von einer mesoskaligen Simulationsmethode (“Multi Particle Collision Dynamics”) untersucht, die sich für eine detaillierte Untersuchung des Einflusses der hydrodynamischen Wechselwirkung eignet. Die Exponenten universeller Potenzgesetze, die das Wachstum der mittleren Domänengröße beschreiben, welche für rein zwei- bzw. dreidimensionale Systeme bekannt sind, können für bestimmte Parameterbereiche nachgewiesen werden. Die unterschiedliche Dynamik senkrecht bzw. parallel zu den Wänden sowie der Einfluss der Randbedingungen für das Lösungsmittel werden untersucht. Es wird gezeigt, dass die daraus resultierende Abschirmung der hydrodynamischen Wechselwirkungsreichweite starke Auswirkungen auf das Wachstum der mittleren Domänengröße hat.

Three dimensional finite element simulation of polymer melting and flow in a single-screw extruder : optimization of screw channel geometry

Single-screw extrusion is one of the widely used processing methods in plastics industry, which was the third largest manufacturing industry in the United States in 2007 [5]. In order to optimize the single-screw extrusion process, tremendous efforts have been devoted for development of accurate models in the last fifty years, especially for polymer melting in screw extruders. This has led to a good qualitative understanding of the melting process; however, quantitative predictions of melting from various models often have a large error in comparison to the experimental data. Thus, even nowadays, process parameters and the geometry of the extruder channel for the single-screw extrusion are determined by trial and error. Since new polymers are developed frequently, finding the optimum parameters to extrude these polymers by trial and error is costly and time consuming. In order to reduce the time and experimental work required for optimizing the process parameters and the geometry of the extruder channel for a given polymer, the main goal of this research was to perform a coordinated experimental and numerical investigation of melting in screw extrusion. In this work, a full three-dimensional finite element simulation of the two-phase flow in the melting and metering zones of a single-screw extruder was performed by solving the conservation equations for mass, momentum, and energy. The only attempt for such a three-dimensional simulation of melting in screw extruder was more than twenty years back. However, that work had only a limited success because of the capability of computers and mathematical algorithms available at that time. The dramatic improvement of computational power and mathematical knowledge now make it possible to run full 3-D simulations of two-phase flow in single-screw extruders on a desktop PC. In order to verify the numerical predictions from the full 3-D simulations of two-phase flow in single-screw extruders, a detailed experimental study was performed. This experimental study included Maddock screw-freezing experiments, Screw Simulator experiments and material characterization experiments. Maddock screw-freezing experiments were performed in order to visualize the melting profile along the single-screw extruder channel with different screw geometry configurations. These melting profiles were compared with the simulation results. Screw Simulator experiments were performed to collect the shear stress and melting flux data for various polymers. Cone and plate viscometer experiments were performed to obtain the shear viscosity data which is needed in the simulations. An optimization code was developed to optimize two screw geometry parameters, namely, screw lead (pitch) and depth in the metering section of a single-screw extruder, such that the output rate of the extruder was maximized without exceeding the maximum temperature value specified at the exit of the extruder. This optimization code used a mesh partitioning technique in order to obtain the flow domain. The simulations in this flow domain was performed using the code developed to simulate the two-phase flow in single-screw extruders.