High-pressure experiments and chemical kinetics modeling were performed for laminar spherically expanding flames for methane/air, ethane/air, methane/ethane/air and propane/air mixtures at pressures between 1 and 10 atm and equivalence ratios ranging from 0.7 to 1.3. All experiments were performed in a new flame speed facility capable of withstanding initial pressures up to 15 atm. The facility consists of a cylindrical pressure vessel rated up to 2200 psi. Vacuums down to 30 mTorr were produced before each experiment, and mixtures were created using the partial pressure method. Ignition was obtained by an automotive coil and a constant current power supply capable of reducing the spark energy close to the minimum ignition energy. Optical cine-photography was provided via a Z-type schlieren set up and a high-speed camera (2000 fps). A full description of the facility is given including a pressure rating and a computational conjugate heat transfer analysis predicting temperature rises at the walls. Additionally, a detailed uncertainty analysis revealed total uncertainty in measured flame speed of approximately +-0.7 cm/s. This study includes first-ever measurements of methane/ethane flame speeds at elevated pressures as well as unique high pressure ethane flame speed measurements. Three chemical kinetic models were used and compared against measured flame velocities. GRI 3.0 performed remarkably well even for high-pressure ethane flames. The C5 mechanism performed acceptably at low pressure conditions and under-predicted the experimental data at elevated pressures. Measured Markstein lengths of atmospheric methane/air flames were compared against values found in the literature. In this study, Markstein lengths increased for methane/air flames from fuel lean to fuel rich. A reverse trend was observed for ethane/air mixtures with the Markstein length decreasing from fuel lean to fuel rich conditions. Flame cellularity was observed for mixtures at elevated pressures. For both methane and ethane, hydrodynamic instabilities dominated at stoichiometric conditions. Flame acceleration was clearly visible and used to determine the onset of cellular instabilities. The onset of flame acceleration for each high-pressure experiment was recorded.

The importance of the T-matrix method is well-known when frequency domain scattering problems are of interest. With the relatively recent and wide-spread interest in time domain scattering problems, similar applications of the T-matrix method are expected to be useful in the time domain. In this thesis, the time domain spherical scalar wave functions are introduced, translational addition theorems for the time domain spherical scalar wave functions necessary for the solution of multiple scattering problems are given, and the formulation of time domain scattering of scalar waves by two spheres and by two scatterers of arbitrary shape is presented. The whole analysis is performed in the time domain requiring no inverse Fourier integrals to be evaluated. Scattering examples are studied in order to check the numerical accuracy, and demonstrate the utility of the expressions.

This study aims to predict the binding affinity of the PCP-like compounds by means of molecular hydrophobicity. Molecular hydrophobicity is an important property which affects the binding affinity of molecules. The values of molecular hydrophobicity of molecules are obtained on three-dimensional coordinate system. Our aim is to reduce the number of points on the hydrophobicity surface of the molecules. This is modeled by using self organizing maps (SOM) and k-means clustering. The feature sets obtained from SOM and k-means clustering are used in order to predict binding affinity of molecules individually. Support vector regression and partial least squares regression are used for prediction.

Blend recognition and suppression from a tessellated model is important in applications such as model simplification in analysis and collaborative design where tessellated models are being used. This could also be used to pre-process the model before attempting to recognize form features in it. A procedure is described for recognizing and subsequently suppressing blends (fillets/rounds) in a tessellated model of a part. Earlier efforts on recognizing secondary features such as blends have used the boundary representation (B-Rep) of the part as input. Blend recognition and suppression from a tessellated model has not been addressed to the best of our knowledge. There has been work reported on the related problem of segmentation of tessellated surfaces. Segmentation refers to the decomposition of the object into regions where the underlying surfaces having similar characteristics. The segmented surface may be of any of surface like plane surface. There are two broad approaches to segmentation - vertex-based and edge-based. The vertex-based method clusters triangles consisting of connected vertices having the same attribute. One drawback of this method is that the boundaries of the clustered regions are not clearly defined due to difference in the labels of contiguous vertices. The edge-based method is based upon the dihedral angle at each edge in the tessellated model. The main drawback of this method is that edges in the boundary of the segmented patches are disconnected. This will result in an incomplete bounding loop when used for recognizing features. Smooth transitions at the boundary of features cannot be trapped with this approach. These techniques cannot be therefore used for recognizing blends. There have been efforts to recognize and suppress blends in a B-Rep model. Suppressing blend features in a B-Rep model is easier (compared to suppression from tessellated model) because smooth edges provide a clue to presence of blends. In the case of a tessellated model, the bounding loop of blends will not consist of smooth edges and no explicit signature is available for blends. In B-Rep model, information about the radius of blend is also available while this is not directly available in a tessellated model. Constant radius blends meet the requirements of most blending features encountered in mechanical part design. The surfaces forming a constant radius blend may be classified as cylindrical, spherical and toroidal surfaces. Spherical blend is formed by a blending operation at a vertex at which either three concave linear edges or three convex linear edges are incident. Blending operation on a linear edge forms cylindrical blend. Toroidal blend is formed by a blending operation on a circular edge. This circular edge may be closed (end vertices are identical) or open. Toroidal blend is also formed at a vertex at which at least one convex and one concave edge is incident. So toroidal blend can be classified into closed toroidal blend, open toroidal blend and vertex toroidal blend. In recognition process, for every triangle, cylindrical, spherical and toroidal surface parameters are calculated. In the second step, triangles having same surface parameters are clustered. The cluster of triangles are then classified as a blend or a form feature. Finally, toroidal blends are classified as one of the three types of toroidal blend. Procedures for the suppression of edge cylindrical blend and edge toroidal blend are described. At the present time, vertex blends are not suppressed individually. Rather in the process of suppressing edge blends, vertex blends are also suppressed. The parent surfaces that were blended are identified using the bounding loops of the blends. Triangles in the blend are then deleted and the parent surfaces are extended to suppress the feature. The key issues in suppression are - identification of all the surfaces at the blend, identification of the entities that were blended (edges and vertices) and updating the tessellated model. Results of constant radius blend recognition and suppression, on benchmark parts from NIST design repository are presented. This is followed by a discussion on the correctness of the recognition procedures. The thesis concludes by summarizing the contributions and identifies the following are as recognition of variable radius blends, blends on non-linear surfaces, suppression of all small volumetric feature as areas for further research.

<p>Coatings are frequently applied on gas turbine components inorder to restrict surface degradation such as corrosion andoxidation of the structural material or to thermally insulatethe structural material against the hot environment, therebyincreasing the efficiency of the turbine. However, in order toobtain accurate lifetime expectancies and performance of thecoatings system it is necessary to have a reliableunderstanding of the mechanical properties and failuremechanisms of the coatings.</p><p>In this thesis, mechanical and fracture behaviour have beenstudied for a NiAl coating applied by a pack cementationprocess, an air-plasma sprayed NiCoCrAlY bondcoat, a vacuumplasma-sprayed NiCrAlY bondcoat and an air plasma-sprayed ZrO₂+ 6-8 % Y₂O₃topcoat. The mechanical tests were carried out ata temperature interval between room temperature and 860oC.Small punch tests and spherical indentation were the testmethods applied for this purpose, in which existing bending andindentation theory were adopted for interpretation of the testresults. Efforts were made to validate the test methods toensure their relevance for coating property measurements. Itwas found that the combination of these two methods givescapability to predict the temperature dependence of severalrelevant mechanical properties of gas turbine coatings, forexample the hardness, elastic modulus, yield strength, fracturestrength, flow stress-strain behaviour and ductility.Furthermore, the plasma-sprayed coatings were tested in bothas-coated and heat-treated condition, which revealedsignificant difference in properties. Microstructuralexamination of the bondcoats showed that oxidation with loss ofaluminium plays an important role in the coating degradationand for the property changes in the coatings.</p><p><b>Keywords:</b>small punch test, miniaturised disc bendingtests, spherical indentation, coatings, NiAl, APS-NiCoCrAlY,VPS-NiCrAlY, mechanical properties</p>

In flexible fitting, the high-resolution crystal structure of a molecule is deformed to optimize its position with respect to a low-resolution density map. Solving the flexible fitting problem entails answering the following questions: (A) How can the crystal structure be deformed? (B) How can the term "optimum" be defined? and (C) How can the optimization problem be solved? In this dissertation, we answer the above questions in reverse order. (C) We develop PFCorr, a non-uniform SO(3)-Fourier-based tool to efficiently conduct rigid-body correlations over arbitrary subsets of the space of rigid-body motions. (B) We develop PF2Fit, a rigid-body fitting tool that provides several useful definitions of the optimal fit between the crystal structure and the density map while using PFCorr to search over the space of rigid-body motions (A) We develop PF3Fit, a flexible fitting tool that deforms the crystal structure with a hierarchical domain-based flexibility model while using PF2Fit to optimize the fit with the density map. Our contributions help us solve the rigid-body and flexible fitting problems in unique and advantageous ways. They also allow us to develop a generalized framework that extends, breadth-wise, to other problems in computational structural biology, including rigid-body and flexible docking, and depth-wise, to the question of interpreting the motions inherent to the crystal structure. Publicly-available implementations of each of the above tools additionally provide a window into the technically diverse fields of applied mathematics, structural biology, and 3D image processing, fields that we attempt, in this dissertation, to span. / text

An equilibrium multielectron bubble (MEB) in liquid helium is a fascinating object with a spherical two-dimensional electron gas on its surface. After it was first observed a few decades ago, a plethora of physical properties of MEBs, for example, a tunable surface electron density, have been predicted. In this thesis, we will discuss two new methods to create MEBs in liquid helium. Before the discussion, the way to generate a large number of electrons in a low temperature system will be discussed, including thermionic emission and field emission in helium. In the first new method to make MEBs, we used a dome-shaped cell filled with superfluid helium in which an MEB was created and confined at the dome. The lifetime of the MEB was substantially longer than the previously reported observations of MEBs. In the second method, MEBs were extracted from the vapor sheath around an electrically heated tungsten filament submerged in liquid helium, either by a high electric field (up to 15 kV/cm) or by a sudden increase of a negative pressure in liquid helium. High-speed photography was used to capture the MEB's motion. A method to determine the number of electrons was developed by monitoring the oscillations of the MEBs. Finally, an electromagnetic trap was designed to localize the MEBs created using the second method, which was important for future studies of the properties of MEBs. / Physics

Στην παρούσα εργασία εξετάζεται η επίδραση του κλυδασμού στην απόκριση σφαιρικών δεξαμενών με άκαμπτα τοιχώματα για τυχαίο ποσοστό πλήρωσης, υπό οριζόντια σεισμική διέγερση. Πραγματοποιείται η ιδιομορφική ανάλυση της κίνησης του κλυδασμού χρησιμοποιώντας τη μέθοδο των πεπερασμένων στοιχείων και το πρόγραμμα ANSYS για την διατύπωση και επίλυση των εξισώσεων. Υπολογίζονται τα ιδιοδιανύσματα και εξάγονται νομογραφήματα της ιδιοσυχνότητας σε συνάρτηση με τη διάμετρο της σφαίρας, το ποσοστό πλήρωσης και την επιτάχυνση της βαρύτητας. Για την ερμηνεία της υδροδυναμικής συμπεριφοράς του περιεχόμενου υγρού υιοθετείται η καθιερωμένη θεώρηση της επαλληλίας των επιδράσεων δύο ανεξάρτητων κινήσεων: Της κίνησης της κυκλοφορούσας μάζας και της κίνησης της ωστικής μάζας του υγρού. Προτείνεται και τεκμηριώνεται μια μεθοδολογία για τον προσδιορισμό της κυκλοφορούσας και της ωστικής μάζας για κάθε μορφή δεξαμενής και κάθε ποσοστό πλήρωσης. Για την περίπτωση των σφαιρικών δεξαμενών εξάγονται νομογραφήματα που αναπαριστούν την κυκλοφορούσα και την ωστική μάζα ως συνάρτηση του ύψους πλήρωσης. Παράλληλα, παράγεται ένα ισοδύναμο σύστημα διακριτών μαζών και ελατηρίων που προσομοιώνει την υδροδυναμική συμπεριφορά του περιεχόμενου υγρού σε οριζόντια διέγερση, για κάθε στάθμη της ελεύθερης επιφάνειας. Μεταξύ άλλων, προσδιορίζονται οι κατανομές της κυκλοφορούσας και της ωστικής υδροδυναμικής πιέσης για συγκεκριμένα ποσοστά πλήρωσης και η τιμή της συνολικής πίεσης σε τυχαίο σημείο του σφαιρικού κελύφους. Τέλος, παρουσιάζονται αποτελέσματα εφαρμογών σχετικά με την σεισμική απόκριση σφαιρικών δεξαμενών, χρησιμοποιώντας το προτεινόμενο ισοδύναμο διακριτό σύστημα, και συγκρίνονται με τα αντίστοιχα άλλων εργασιών για την τεκμηρίωση της ορθότητας και της αποτελεσματικότητας του. / The present work considers the sloshing effects on the seismic response of spherical tanks with rigid walls and filled with liquid up to an arbitrary level. The sloshing eigenmode analysis is performed by means of the finite element method utilizing the ANSYS program. The eigenfunctions are computed and nomographs of the corresponding natural frequencies are obtained. Each nomograph is a multivariable function of tank diameter and filling level of the content liquid. The hydrodynamic behaviour of the liquid motion can be considered to be equivalent to the superposition of two independent motions; the motion of an impulsive and all convective masses. The main goal of the present work is the development of a methodology to determine the impulsive and the major convective masses for arbitrary tank diameter and filling level values. The accuracy of the proposed methodology is verified for the case of vertical cylindrical tanks, where the analytical solution is well known. Applying the proposed methodology to the case of spherical tanks, the impulsive and the major convective masses are computed as functions of the non-dimensional liquid filling level. It is found that the convective mass corresponding to the first eigenmode is by far more significant than all the higher order convective masses; therefore, the liquid sloshing motion is dominated by this mode. Then, the hydrodynamic behaviour of the content liquid is simulated by means of an equivalent discrete system of masses and springs. In addition, the wall distributions of convective and impulsive pressures are calculated. Finally, utilizing the obtained equivalent discrete system, numerical results of the seismic response of typical spherical tanks are presented and compared to those obtained by other semi-analytical and numerical methods.

Spherical agglomerates of benzoic acid crystals have been successfully prepared by drowning-out crystallization in three solvent partial miscible mixtures. Benzoic acid is dissolved in ethanol, bridging liquid is added and this mixture is fed to the agitated crystallizer containing water as the anti-solvent. Small crystals are produced by crystallization of the substance, and the crystals are agglomerated through the action of the bridging liquid. Different solvents: chloroform, toluene, heptane, pentane, cyclohexane, ethyl acetate and diethyl ether are chosen as bridging liquids, all being low soluble in water and showing good wettability for benzoic acid crystals. The influence of process conditions such as concentration of solute, agitation rate, feeding rate, amount of bridging liquid and temperature on the properties of benzoic acid spherical agglomerates, are investigated. Different sets of experiments were accomplished to track how the properties of the particles gradually change during the normal spherical crystallization experiment. Other sets of experiments were performed to examine the influence of agitation and process time for agglomeration. The product properties such as particle size distribution, morphology and mechanical strength have been evaluated. The mechanical strength of single agglomerates has been determined by compression in a materials testing machine, using a 10 N load cell. Compression characteristics for single agglomerates are compared with the data on bed compression. The present study shows that the bridging liquid has significant influence on the product properties, using diethyl ether and ethyl acetate no agglomerates are formed. Using any of the other five solvents (chloroform, toluene, heptane, pentane, and cyclohexane) spherical agglomerates are formed, as long as a sufficient amount of the bridging liquid is used. Using cyclohexane as bridging liquid at 5°C and toluene at 20°C the particles are larger compared to particles formed at other conditions. The highest particle fracture stress is obtained by using toluene as the bridging liquid at 5 and 20°C. Particle morphology depends on the bridging liquid used and the particles are completely spherical when toluene and pentane are used as bridging liquids. Different process parameters are found to have a significant influence on the physico-mechanical properties of the product. The range of operation for spherical agglomeration is relatively narrow and only at certain conditions spherical agglomerates are produced. With increasing amount of bridging liquid the particle size and strength increase and the morphology improves. Particle size decreases and the fracture force increases with increasing feeding rate, but the morphology remains unchanged. For all the solvents, the particle size and the fracture stress increase with decreasing temperature. For four of the solvents the morphology improves with decreasing temperature. For cyclohexane the result is the opposite, in that the particles are spherical at 20°C and irregular at 5°C. Spherical agglomerates of benzoic acid, both as single particles as well as in the form of a bed, have a high compressibility and low elastic recovery, properties that are favorable for direct tabletting. As the feed solution is supplied to the crystallizer the amount of benzoic acid that can crystallize actually does crystallize fairly rapidly. Hydrodynamics are responsible for bringing particles together for the agglomeration. Experiments reveal that during the gradual addition of the feed to the agitated aqueous solution, both particle size and particle number increases. It is clear from the experiments that not only further addition of feed solution leads to larger product particles but also continued agitation. Along the course of the process the properties of the particles change gradually but substantially. By continued agitation, the particle porosity decreases, density, strength gradually increases and also the spherical shape develops gradually. / QC 20110419

Despite the immense advances of science and medicine in recent years, several aspects regarding the physiology and the anatomy of the human brain are yet to be discovered and understood. A particularly challenging area in the study of human brain anatomy is that of brain connectivity, which describes the intricate means by which different regions of the brain interact with each other. The study of brain connectivity is deeply dependent on understanding the organization of white matter. The latter is predominantly comprised of bundles of myelinated axons, which serve as connecting pathways between approximately 10¹¹ neurons in the brain. Consequently, the delineation of fine anatomical details of white matter represents a highly challenging objective, and it is still an active area of research in the fields of neuroimaging and neuroscience, in general. Recent advances in medical imaging have resulted in a quantum leap in our understanding of brain anatomy and functionality. In particular, the advent of diffusion magnetic resonance imaging (dMRI) has provided researchers with a non-invasive means to infer information about the connectivity of the human brain. In a nutshell, dMRI is a set of imaging tools which aim at quantifying the process of water diffusion within the human brain to delineate the complex structural configurations of the white matter. Among the existing tools of dMRI high angular resolution diffusion imaging (HARDI) offers a desirable trade-off between its reconstruction accuracy and practical feasibility. In particular, HARDI excels in its ability to delineate complex directional patterns of the neural pathways throughout the brain, while remaining feasible for many clinical applications. Unfortunately, HARDI presents a fundamental trade-off between its ability to discriminate crossings of neural fiber tracts (i.e., its angular resolution) and the signal-to-noise ratio (SNR) of its associated images. Consequently, given that the angular resolution is of fundamental importance in the context of dMRI reconstruction, there is a need for effective algorithms for de-noising HARDI data. In this regard, the most effective de-noising approaches have been observed to be those which exploit both the angular and the spatial-domain regularity of HARDI signals. Accordingly, in this thesis, we propose a formulation of the problem of reconstruction of HARDI signals which incorporates regularization assumptions on both their angular and their spatial domains, while leading to a particularly simple numerical implementation. Experimental evidence suggests that the resulting cross-domain regularization procedure outperforms many other state of the art HARDI de-noising methods. Moreover, the proposed implementation of the algorithm supersedes the original reconstruction problem by a sequence of efficient filters which can be executed in parallel, suggesting its computational advantages over alternative implementations.