Modeling reaction kinetics and mass transfer in ozonation in water solutions

This dissertation is based on four articles dealing with modeling of ozonation. The literature part of this considers some models for hydrodynamics in bubble column simulation. A literature review of methods for obtaining mass transfer coefficients is presented. The methods presented to obtain mass transfer are general models and can be applied to any gas-liquid system. Ozonation reaction models and methods for obtaining stoichiometric coefficients and reaction rate coefficients for ozonation reactions are discussed in the final section of the literature part. In the first article, ozone gas-liquid mass transfer into water in a bubble column was investigated for different pH values. A more general method for estimation of mass transfer and Henry’s coefficient was developed from the Beltrán method. The ozone volumetric mass transfer coefficient and the Henry’s coefficient were determined simultaneously by parameter estimation using a nonlinear optimization method. A minor dependence of the Henry’s law constant on pH was detected at the pH range 4 - 9. In the second article, a new method using the axial dispersion model for estimation of ozone self-decomposition kinetics in a semi-batch bubble column reactor was developed. The reaction rate coefficients for literature equations of ozone decomposition and the gas phase dispersion coefficient were estimated and compared with the literature data. The reaction order in the pH range 7-10 with respect to ozone 1.12 and 0.51 the hydroxyl ion were obtained, which is in good agreement with literature. The model parameters were determined by parameter estimation using a nonlinear optimization method. Sensitivity analysis was conducted using object function method to obtain information about the reliability and identifiability of the estimated parameters. In the third article, the reaction rate coefficients and the stoichiometric coefficients in the reaction of ozone with the model component p-nitrophenol were estimated at low pH of water using nonlinear optimization. A novel method for estimation of multireaction model parameters in ozonation was developed. In this method the concentration of unknown intermediate compounds is presented as a residual COD (chemical oxygen demand) calculated from the measured COD and the theoretical COD for the known species. The decomposition rate of p-nitrophenol on the pathway producing hydroquinone was found to be about two times faster than the p-nitrophenol decomposition rate on the pathway producing 4- nitrocatechol. In the fourth article, the reaction kinetics of p-nitrophenol ozonation was studied in a bubble column at pH 2. Using the new reaction kinetic model presented in the previous article, the reaction kinetic parameters, rate coefficients, and stoichiometric coefficients as well as the mass transfer coefficient were estimated with nonlinear estimation. The decomposition rate of pnitrophenol was found to be equal both on the pathway producing hydroquinone and on the path way producing 4-nitrocathecol. Comparison of the rate coefficients with the case at initial pH 5 indicates that the p-nitrophenol degradation producing 4- nitrocathecol is more selective towards molecular ozone than the reaction producing hydroquinone. The identifiability and reliability of the estimated parameters were analyzed with the Marcov chain Monte Carlo (MCMC) method. @All rights reserved. No part of the publication may be reproduced, stored in a retrieval system, or transmitted, in any form or by any means, electronic, mechanical, photocopying, recording, or otherwise, without the prior permission of the author.

CFD simulation of complex phenomena containing suspensions and flow throughporous media

There is an increasing reliance on computers to solve complex engineering problems. This is because computers, in addition to supporting the development and implementation of adequate and clear models, can especially minimize the financial support required. The ability of computers to perform complex calculations at high speed has enabled the creation of highly complex systems to model real-world phenomena. The complexity of the fluid dynamics problem makes it difficult or impossible to solve equations of an object in a flow exactly. Approximate solutions can be obtained by construction and measurement of prototypes placed in a flow, or by use of a numerical simulation. Since usage of prototypes can be prohibitively time-consuming and expensive, many have turned to simulations to provide insight during the engineering process. In this case the simulation setup and parameters can be altered much more easily than one could with a real-world experiment. The objective of this research work is to develop numerical models for different suspensions (fiber suspensions, blood flow through microvessels and branching geometries, and magnetic fluids), and also fluid flow through porous media. The models will have merit as a scientific tool and will also have practical application in industries. Most of the numerical simulations were done by the commercial software, Fluent, and user defined functions were added to apply a multiscale method and magnetic field. The results from simulation of fiber suspension can elucidate the physics behind the break up of a fiber floc, opening the possibility for developing a meaningful numerical model of the fiber flow. The simulation of blood movement from an arteriole through a venule via a capillary showed that the model based on VOF can successfully predict the deformation and flow of RBCs in an arteriole. Furthermore, the result corresponds to the experimental observation illustrates that the RBC is deformed during the movement. The concluding remarks presented, provide a correct methodology and a mathematical and numerical framework for the simulation of blood flows in branching. Analysis of ferrofluids simulations indicate that the magnetic Soret effect can be even higher than the conventional one and its strength depends on the strength of magnetic field, confirmed experimentally by Völker and Odenbach. It was also shown that when a magnetic field is perpendicular to the temperature gradient, there will be additional increase in the heat transfer compared to the cases where the magnetic field is parallel to the temperature gradient. In addition, the statistical evaluation (Taguchi technique) on magnetic fluids showed that the temperature and initial concentration of the magnetic phase exert the maximum and minimum contribution to the thermodiffusion, respectively. In the simulation of flow through porous media, dimensionless pressure drop was studied at different Reynolds numbers, based on pore permeability and interstitial fluid velocity. The obtained results agreed well with the correlation of Macdonald et al. (1979) for the range of actual flow Reynolds studied. Furthermore, calculated results for the dispersion coefficients in the cylinder geometry were found to be in agreement with those of Seymour and Callaghan.

Cost Optimisation of Mobile Advertising Client Data Transfer

Data traffic caused by mobile advertising client software when it is communicating with the network server can be a pain point for many application developers who are considering advertising-funded application distribution, since the cost of the data transfer might scare their users away from using the applications. For the thesis project, a simulation environment was built to mimic the real client-server solution for measuring the data transfer over varying types of connections with different usage scenarios. For optimising data transfer, a few general-purpose compressors and XML-specific compressors were tried for compressing the XML data, and a few protocol optimisations were implemented. For optimising the cost, cache usage was improved and pre-loading was enhanced to use free connections to load the data. The data traffic structure and the various optimisations were analysed, and it was found that the cache usage and pre-loading should be enhanced and that the protocol should be changed, with report aggregation and compression using WBXML or gzip.

Real-Time Simulation of Mobile and Industrial Machines Using the Multibody Simulation Approach

This thesis introduces a real-time simulation environment based on the multibody simulation approach. The environment consists of components that are used in conventional product development, including computer aided drawing, visualization, dynamic simulation and finite element software architecture, data transfer and haptics. These components are combined to perform as a coupled system on one platform. The environment is used to simulate mobile and industrial machines at different stages of a product life time. Consequently, the demands of the simulated scenarios vary. In this thesis, a real-time simulation environment based on the multibody approach is used to study a reel mechanism of a paper machine and a gantry crane. These case systems are used to demonstrate the usability of the real-time simulation environment for fault detection purposes and in the context of a training simulator. In order to describe the dynamical performance of a mobile or industrial machine, the nonlinear equations of motion must be defined. In this thesis, the dynamical behaviour of machines is modelled using the multibody simulation approach. A multibody system may consist of rigid and flexible bodies which are joined using kinematic joint constraints while force components are used to describe the actuators. The strength of multibody dynamics relies upon its ability to describe nonlinearities arising from wearing of the components, friction, large rotations or contact forces in a systematic manner. For this reason, the interfaces between subsystems such as mechanics, hydraulics and control systems of the mechatronic machine can be defined and analyzed in a straightforward manner.

Theoretical investigation of electronic excitation transfer between chlorophylls in light-harvesting antenna of photosystem ii using quantum computers

The excitation energy transfer between chlorophylls in major and minor antenna complexes of photosystem II (PSII) was investigated using quantum Fourier transforms. These transforms have an important role in the efficiency of quantum algorithms of quantum computers. The equation 2n=N was used to make the connection between excitation energy transfers using quantum Fourier transform, where n is the number of qubits required for simulation of transfers and N is the number of chlorophylls in the antenna complexes.

Modeling and simulation of forced-air cooling of strawberries using variable convective coefficient

In the forced-air cooling process of fruits occurs, besides the convective heat transfer, the mass transfer by evaporation. The energy need in the evaporation is taken from fruit that has its temperature lowered. In this study it has been proposed the use of empirical correlations for calculating the convective heat transfer coefficient as a function of surface temperature of the strawberry during the cooling process. The aim of this variation of the convective coefficient is to compensate the effect of evaporation in the heat transfer process. Linear and exponential correlations are tested, both with two adjustable parameters. The simulations are performed using experimental conditions reported in the literature for the cooling of strawberries. The results confirm the suitability of the proposed methodology.

Effective diffusivity and convective mass transfer coefficient during the drying of bananas

In this article, a methodology is used for the simultaneous determination of the effective diffusivity and the convective mass transfer coefficient in porous solids, which can be considered as an infinite cylinder during drying. Two models are used for optimization and drying simulation: model 1 (constant volume and diffusivity, with equilibrium boundary condition), and model 2 (constant volume and diffusivity with convective boundary condition). Optimization algorithms based on the inverse method were coupled to the analytical solutions, and these solutions can be adjusted to experimental data of the drying kinetics. An application of optimization methodology was made to describe the drying kinetics of whole bananas, using experimental data available in the literature. The statistical indicators enable to affirm that the solution of diffusion equation with convective boundary condition generates results superior than those with the equilibrium boundary condition.

Improving Transportation and Warehousing Efficiency with Simulation-Based Decision Support Systems

Transportation and warehousing are large and growing sectors in the society, and their efficiency is of high importance. Transportation also has a large share of global carbondioxide emissions, which are one the leading causes of anthropogenic climate warming. Various countries have agreed to decrease their carbon emissions according to the Kyoto protocol. Transportation is the only sector where emissions have steadily increased since the 1990s, which highlights the importance of transportation efficiency. The efficiency of transportation and warehousing can be improved with the help of simulations, but models alone are not sufficient. This research concentrates on the use of simulations in decision support systems. Three main simulation approaches are used in logistics: discrete-event simulation, systems dynamics, and agent-based modeling. However, individual simulation approaches have weaknesses of their own. Hybridization (combining two or more approaches) can improve the quality of the models, as it allows using a different method to overcome the weakness of one method. It is important to choose the correct approach (or a combination of approaches) when modeling transportation and warehousing issues. If an inappropriate method is chosen (this can occur if the modeler is proficient in only one approach or the model specification is not conducted thoroughly), the simulation model will have an inaccurate structure, which in turn will lead to misleading results. This issue can further escalate, as the decision-maker may assume that the presented simulation model gives the most useful results available, even though the whole model can be based on a poorly chosen structure. In this research it is argued that simulation- based decision support systems need to take various issues into account to make a functioning decision support system. The actual simulation model can be constructed using any (or multiple) approach, it can be combined with different optimization modules, and there needs to be a proper interface between the model and the user. These issues are presented in a framework, which simulation modelers can use when creating decision support systems. In order for decision-makers to fully benefit from the simulations, the user interface needs to clearly separate the model and the user, but at the same time, the user needs to be able to run the appropriate runs in order to analyze the problems correctly. This study recommends that simulation modelers should start to transfer their tacit knowledge to explicit knowledge. This would greatly benefit the whole simulation community and improve the quality of simulation-based decision support systems as well. More studies should also be conducted by using hybrid models and integrating simulations with Graphical Information Systems.

Theoretical Analysis and Numerical Simulation of Spectral Radiative Properties of Combustion Gases in Oxy/Air-Fired Combustion Systems

Energy efficiency is one of the major objectives which should be achieved in order to implement the limited energy resources of the world in a sustainable way. Since radiative heat transfer is the dominant heat transfer mechanism in most of fossil fuel combustion systems, more accurate insight and models may cause improvement in the energy efficiency of the new designed combustion systems. The radiative properties of combustion gases are highly wavelength dependent. Better models for calculating the radiative properties of combustion gases are highly required in the modeling of large scale industrial combustion systems. With detailed knowledge of spectral radiative properties of gases, the modeling of combustion processes in the different applications can be more accurate. In order to propose a new method for effective non gray modeling of radiative heat transfer in combustion systems, different models for the spectral properties of gases including SNBM, EWBM, and WSGGM have been studied in this research. Using this detailed analysis of different approaches, the thesis presents new methods for gray and non gray radiative heat transfer modeling in homogeneous and inhomogeneous H2O–CO2 mixtures at atmospheric pressure. The proposed method is able to support the modeling of a wide range of combustion systems including the oxy-fired combustion scenario. The new methods are based on implementing some pre-obtained correlations for the total emissivity and band absorption coefficient of H2O–CO2 mixtures in different temperatures, gas compositions, and optical path lengths. They can be easily used within any commercial CFD software for radiative heat transfer modeling resulting in more accurate, simple, and fast calculations. The new methods were successfully used in CFD modeling by applying them to industrial scale backpass channel under oxy-fired conditions. The developed approaches are more accurate compared with other methods; moreover, they can provide complete explanation and detailed analysis of the radiation heat transfer in different systems under different combustion conditions. The methods were verified by applying them to some benchmarks, and they showed a good level of accuracy and computational speed compared to other methods. Furthermore, the implementation of the suggested banded approach in CFD software is very easy and straightforward.

Direct Simulation Monte Carlo Method Applied to Aerothermodynamics

An axisymmetric supersonic flow of rarefied gas past a finite cylinder was calculated applying the direct simulation Monte Carlo method. The drag force, the coefficients of pressure, of skin friction, and of heat transfer, the fields of density, of temperature, and of velocity were calculated as function of the Reynolds number for a fixed Mach number. The variation of the Reynolds number is related to the variation of the Knudsen number, which characterizes the gas rarefaction. The present results show that all quantities in the transition regime (Knudsen number is about the unity) are significantly different from those in the hydrodynamic regime, when the Knudsen number is small.

Simulation model of wind turbine gearbox and lubrication system

As increasing efficiency of a wind turbine gearbox, more power can be transferred from rotor blades to generator and less power is used to cause wear and heating in the gearbox. By using a simulation model, behavior of the gearbox can be studied before creating expensive prototypes. The objective of the thesis is to model a wind turbine gearbox and its lubrication system to study power losses and heat transfer inside the gearbox and to study the simulation methods of the used software. Software used to create the simulation model is Siemens LMS Imagine.Lab AMESim, which can be used to create one-dimensional mechatronic system simulation models from different fields of engineering. When combining components from different libraries it is possible to create a simulation model, which includes mechanical, thermal and hydraulic models of the gearbox. Results for mechanical, thermal, and hydraulic simulations are presented in the thesis. Due to the large scale of the wind turbine gearbox and the amount of power transmitted, power loss calculations from AMESim software are inaccurate and power losses are modelled as constant efficiency for each gear mesh. Starting values for simulation in thermal and hydraulic simulations were chosen from test measurements and from empirical study as compact and complex design of gearbox prevents accurate test measurements. In further studies to increase the accuracy of the simulation model, components used for power loss calculations needs to be modified and values for unknown variables are needed to be solved through accurate test measurements.

Effects of Fin Parameters on Gas-Side Heat Transfer Performance of H-Type Finned Tube Bundle in a Waste Heat Recovery Boiler

Alfa Laval Aalborg Oy designs and manufactures waste heat recovery systems utilizing extended surfaces. The waste heat recovery boiler considered in this thesis is a water-tube boiler where exhaust gas is used as the convective heat transfer medium and water or steam flowing inside the tubes is subject to cross-flow. This thesis aims to contribute to the design of waste heat recovery boiler unit by developing a numerical model of the H-type finned tube bundle currently used by Alfa Laval Aalborg Oy to evaluate the gas-side heat transfer performance. The main objective is to identify weaknesses and potential areas of development in the current H-type finned tube design. In addition, numerical simulations for a total of 15 cases with varying geometric parameters are conducted to investigate the heat transfer and pressure drop performance dependent on H-type fin geometry. The investigated geometric parameters include fin width and height, fin spacing, and fin thickness. Comparison between single and double tube type configuration is also conducted. Based on the simulation results, the local heat transfer and flow behaviour of the H-type finned tube is presented including boundary layer development between the fins, the formation of recirculation zone behind the tubes, and the local variations of flow velocity and temperature within the tube bundle and on the fin surface. Moreover, an evaluation of the effects of various fin parameters on heat transfer and pressure drop performance of H-type finned tube bundle has been provided. It was concluded that from the studied parameters fin spacing and fin width had the most significant effect on tube bundle performance and the effect of fin thickness was the least important. Furthermore, the results suggested that the heat transfer performance would increase due to enhanced turbulence if the current double tube configuration is replaced with single tube configuration, but further investigation and experimental measurements are required in order to validate the results.

Ein Beitrag zur Modellierung und Simulation von elektromechanischen Systemen

Die in dieser Arbeit durchgeführten Untersuchungen zeigen, daß es möglich ist, komplexe thermische Systeme, unter Verwendung der thermisch-, elektrischen Analogien, mit PSpice zu simulieren. Im Mittelpunkt der Untersuchungen standen hierbei Strangkühlkörper zur Kühlung von elektronischen Bauelementen. Es konnte gezeigt werden,daß alle Wärmeübertragungsarten, (Wärmeleitung, Konvektion und Wärmestrahlung) in der Simulation berücksichtigt werden können. Für die Berechnung der Konvektion wurden verschiedene Methoden hergeleitet. Diese gelten zum einen für verschiedene Kühlkörpergeometrien, wie z.B. ebene Flächen und Kühlrippenzwischenräume, andererseits unterscheiden sie sich, je nachdem, ob freie oder erzwungene Konvektion betrachtet wird. Für die Wärmestrahlung zwischen den Kühlrippen wurden verschiedenen Berechnungsmethoden entwickelt. Für die Simulation mit PSpice wurde die Berechnung der Wärmestrahlung zwischen den Kühlrippen vereinfacht. Es konnte gezeigt werden, daß die Fehler, die durch die Vereinfachung entstehen, vernachlässigbar klein sind. Für das thermische Verhalten einer zu kühlenden Wärmequelle wurde ein allgemeines Modell entworfen. Zur Bestimmung der Modellparameter wurden verschiedene Meßverfahren entwickelt. Für eine im Fachgebiet Elektromechanik entwickelte Wärmequelle zum Test von Kühlvorrichtungen wurde mit Hilfe dieser Meßverfahren eine Parameterbestimmung durchgeführt. Die Erstellung des thermischen Modells eines Kühlkörpers für die Simulation in PSpice erfordert die Analyse der Kühlkörpergeometrie. Damit diese Analyse weitestgehend automatisiert werden kann, wurden verschiedene Algorithmen unter Matlab entwickelt. Es wurde ein Algorithmus entwickelt, der es ermöglicht, den Kühlkörper in Elementarzellen zu zerlegen, die für die Erstellung des Simulationsmodells benötigt werden. Desweiteren ist es für die Simulation notwendig zu wissen, welche der Elementarzellen am Rand des Kühlkörpers liegen, welche der Elementarzellen an einem Kühlrippenzwischenraum liegen und welche Kühlkörperkanten schräg verlaufen. Auch zur Lösung dieser Aufgaben wurden verschiedene Algorithmen entwickelt. Diese Algorithmen wurden zu einem Programm zusammengefaßt, das es gestattet, unterschiedliche Strangkühlkörper zu simulieren und die Simulationsergebnisse in Form der Temperaturverteilung auf der Montagefläche des Kühlkörpers grafisch darzustellen. Es können stationäre und transiente Simulationen durchgeführt werden. Desweiteren kann der thermische Widerstand des Kühlkörpers RthK als Funktion der Verlustleistung der Wärmequelle dargestellt werden. Zur Verifikation der Simulationsergebnisse wurden Temperaturmessungen an Kühlkörpern durchgeführt und mit den Simulationsergebnissen verglichen. Diese Vergleiche zeigen, daß die Abweichungen im Bereich der Streuung der Temperaturmessung liegen. Das hier entwickelte Verfahren zur thermischen Simulation von Strangkühlkörpern kann somit als gut bewertet werden.

Simulation and Design of a high speed Solid State Switch for Excimer Laser

Excimerlaser sind gepulste Gaslaser, die Laseremission in Form von Linienstrahlung – abhängig von der Gasmischung – im UV erzeugen. Der erste entladungsgepumpte Excimerlaser wurde 1977 von Ischenko demonstriert. Alle kommerziell verfügbaren Excimerlaser sind entladungsgepumpte Systeme. Um eine Inversion der Besetzungsdichte zu erhalten, die notwendig ist, um den Laser zum Anschwingen zu bekommen, muss aufgrund der kurzen Wellenlänge sehr stark gepumpt werden. Diese Pumpleistung muss von einem Impulsleistungsmodul erzeugt werden. Als Schaltelement gebräuchlich sind Thyratrons, Niederdruckschaltröhren, deren Lebensdauer jedoch sehr limitiert ist. Deshalb haben sich seit Mitte der 1990iger Jahre Halbleiterschalter mit Pulskompressionsstufen auch in dieser Anwendung mehr und mehr durchgesetzt. In dieser Arbeit wird versucht, die Pulskompression durch einen direkt schaltenden Halbleiterstapel zu ersetzen und dadurch die Verluste zu reduzieren sowie den Aufwand für diese Pulskompression einzusparen. Zudem kann auch die maximal mögliche Repetitionsrate erhöht werden. Um die Belastung der Bauelemente zu berechnen, wurden für alle Komponenten möglichst einfache, aber leistungsfähige Modelle entwickelt. Da die normalerweise verfügbaren Daten der Bauelemente sich aber auf andere Applikationen beziehen, mussten für alle Bauteile grundlegende Messungen im Zeitbereich der späteren Applikation gemacht werden. Für die nichtlinearen Induktivitäten wurde ein einfaches Testverfahren entwickelt um die Verluste bei sehr hohen Magnetisierungsgeschwindigkeiten zu bestimmen. Diese Messungen sind die Grundlagen für das Modell, das im Wesentlichen eine stromabhängige Induktivität beschreibt. Dieses Modell wurde für den „magnetic assist“ benützt, der die Einschaltverluste in den Halbleitern reduziert. Die Impulskondensatoren wurden ebenfalls mit einem in der Arbeit entwickelten Verfahren nahe den späteren Einsatzparametern vermessen. Dabei zeigte sich, dass die sehr gebräuchlichen Class II Keramikkondensatoren für diese Anwendung nicht geeignet sind. In der Arbeit wurden deshalb Class I Hochspannungs- Vielschicht- Kondensatoren als Speicherbank verwendet, die ein deutlich besseres Verhalten zeigen. Die eingesetzten Halbleiterelemente wurden ebenfalls in einem Testverfahren nahe den späteren Einsatzparametern vermessen. Dabei zeigte sich, dass nur moderne Leistungs-MOSFET´s für diesen Einsatz geeignet sind. Bei den Dioden ergab sich, dass nur Siliziumkarbid (SiC) Schottky Dioden für die Applikation einsetzbar sind. Für die Anwendung sind prinzipiell verschiedene Topologien möglich. Bei näherer Betrachtung zeigt sich jedoch, dass nur die C-C Transfer Anordnung die gewünschten Ergebnisse liefern kann. Diese Topologie wurde realisiert. Sie besteht im Wesentlichen aus einer Speicherbank, die vom Netzteil aufgeladen wird. Aus dieser wird dann die Energie in den Laserkopf über den Schalter transferiert. Aufgrund der hohen Spannungen und Ströme müssen 24 Schaltelemente in Serie und je 4 parallel geschaltet werden. Die Ansteuerung der Schalter wird über hochisolierende „Gate“-Transformatoren erreicht. Es zeigte sich, dass eine sorgfältig ausgelegte dynamische und statische Spannungsteilung für einen sicheren Betrieb notwendig ist. In der Arbeit konnte ein Betrieb mit realer Laserkammer als Last bis 6 kHz realisiert werden, der nur durch die maximal mögliche Repetitionsrate der Laserkammer begrenzt war.

Influence of the solvent on the self-assembly of a modified amyloid beta peptide fragment. II. NMR and computer simulation investigation

The conformation of a model peptide AAKLVFF based on a fragment of the amyloid beta peptide A beta 16-20, KLVFF, is investigated in methanol and water via solution NMR experiments and Molecular dynamics computer simulations. In previous work, we have shown that AAKLVFF forms peptide nanotubes in methanol and twisted fibrils in water. Chemical shift measurements were used to investigate the solubility of the peptide as a function of concentration in methanol and water. This enabled the determination of critical aggregation concentrations, The Solubility was lower in water. In dilute solution, diffusion coefficients revealed the presence of intermediate aggregates in concentrated solution, coexisting with NMR-silent larger aggregates, presumed to be beta-sheets. In water, diffusion coefficients did not change appreciably with concentration, indicating the presence mainly of monomers, coexisting with larger aggregates in more concentrated solution. Concentration-dependent chemical shift measurements indicated a folded conformation for the monomers/intermediate aggregates in dilute methanol, with unfolding at higher concentration. In water, an antiparallel arrangement of strands was indicated by certain ROESY peak correlations. The temperature-dependent solubility of AAKLVFF in methanol was well described by a van't Hoff analysis, providing a solubilization enthalpy and entropy. This pointed to the importance of solvophobic interactions in the self-assembly process. Molecular dynamics Simulations constrained by NOE values from NMR suggested disordered reverse turn structures for the monomer, with an antiparallel twisted conformation for dimers. To model the beta-sheet structures formed at higher concentration, possible model arrangements of strands into beta-sheets with parallel and antiparallel configurations and different stacking sequences were used as the basis for MD simulations; two particular arrangements of antiparallel beta-sheets were found to be stable, one being linear and twisted and the other twisted in two directions. These structures Were used to simulate Circular dichroism spectra. The roles of aromatic stacking interactions and charge transfer effects were also examined. Simulated spectra were found to be similar to those observed experimentally.(in water or methanol) which show a maximum at 215 or 218 nm due to pi-pi* interactions, when allowance is made for a 15-18 nm red-shift that may be due to light scattering effects.