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The aim of this work was to use experimental, analytical and computational Computational Fluid Dynamic - CFD methodologies to investigate so-called highly transient axi-symmetric squeeze flows. These flows occur between two co-axial and parallel discs which are subjected to an impact, arising from a falling mass, which induces a constant energy squeezing system, as distinct from the traditionally investigated constant force or constant velocity squeezing systems. Experiments were conducted using a test cell comprising two parallel discs of diameter 120 mm with a flexible bladder used to contain fluid. This test cell was bolted onto the base of a drop-weight tester used to induce constant energy squeeze flows. Glycerine was used as the working fluid, the temperature of which was appropriately monitored. Disc separation, together with pressures at three radial positions, were measured throughout the experimental stroke typically less than 10 ms duration. Two additional pressure transducers at the same radial position as the outermost transducer were also used to monitor and subsequently correct for minor non-axi-symmetries that arose in the system. Approximately 150 tests were conducted, embracing combinations of drop height from 0.1 to 1 m, drop mass from 10 to 55 kg and initial disc separation from 3 to 10 mm. Three elementary features were typically observed: a distinct preliminary pressure spike 1 immediately after impact corresponding to very large accelerations exceeding over 6 km/s2 in some experiments, a secondary major pressure spike 2 towards the termination of the stroke corresponding to diminishing disc separations and a bridging region 3 joining the two spikes corresponding to somewhat reduced pressures. While pressure distributions were observed to be closely parabolic during the major pressure spike, some uncertainty was present during the preliminary pressure spike, ascribed to sensitivities to deviations from axi-symmetry, and the likelihood of inertially generated pressures at the edge of the disc. The former feature appears not to have been reported on in the formal literature. iii Four analytical models were considered, invoking the parallel flow assumption in conjunction with the Navier Stokes equations: an inviscid/inertial model, a viscous model the lubrication approximation, a quasi-steady linear QSL model and a quasi-steady corrected linear QSCL model. The first two of these models, on incorporation of measured disc separations, and the derived velocities and accelerations, achieved acceptable correlations with pressure measurements largely within uncertainty bounds during the initial impact and towards the end of the stroke, respectively. The QSL model agreed satisfactorily with measurements throughout the entire duration of the experiment, while the QSCL model, by incorporating non-linear effects in an approximate linear way, yielded somewhat better correlations. By invoking the parallel flow assumption, all four models predict a parabolic radial pressure distribution. Utilizing a hypothetical case in which variations of disc separation, velocity and acceleration were considered employing similar magnitudes and timescales to those that were measured, outputs of the QSL model yielded results that correlated closely with CFD predictions, while the QSCL data were somewhat better. On the basis of the CFD data it was also inferred that, within practical uncertainty bounds, the parallel flow assumption was valid for the range of disc separation to radius ratios embraced in the current investigation.

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Previous studies of cooling igneous plutons did not consider the possible influence of sloping surface topography. Topographically-driven fluids in high relief terrain, however, are thought to interact with deep buoyancy-driven fluids to produce large lateral-flow systems up to 5 km long and 20 km long in silicic and andesitic volcanic terrain, respectively. In this study, a quantitative investigation of the interaction of topographically-driven and buoyancy-driven fluid flow is conducted through the use of a finite element numerical model to simulate the fluid flow and thermal regimes associated with a cooling igneous pluton in the presence of significant topographic relief. The system considered in this study is that of a pluton with dimensions 2 km by 3 km and an initial temperature of 980 °C centered beneath a mountain having relief of 1 km over a horizontal distance of 3 km. Simulation results indicate that the topographic component of flow interacts with buoyancy to produce two separate flow systems, a shallow topographically-driven flow system and a deeper convecting system. The resulting hydrothermal system evolves in a more complicated fashion than in flat topography cases. In addition, the existence of the shallow topographically-driven flow system partially masks the presence of the heat source by preventing fluids having the chemical signature of the deeper, hotter environment from reaching the surface. Cooling rate of the pluton is also increased and boiling is inhibited. These effects, however, are primarily a result of the pluton being injected into a cooler host rock. The host rock is cooler in the sloping topography case due to advective cooling prior to pluton injection. Model results also indicate that temperature beneath the mountain and the position of the zone of mixing remain relatively constant for almost 50,000 years. The stability of the temperature conditions and the position of the zone of mixing may increase the likelihood for the deposition of epithermal ore bodies in this region.

Heap models in the max-plus algebra are interesting dynamical systems that can be used to model a variety of tetris-like systems, such as batch flow shops for manufacturing models. Each heap in the model can be identified with a single product to manufacture. The objective is to manufacture a group of products in such an order so as to minimize the total manufacturing time. Because this scheduling problem reduces to a variation of the Traveling Salesman Problem (known to be NP-complete), the optimal solution is computationally infeasible for many real-world systems. Thus, a feasible approximation method is needed. This work builds on and expands the existing heap model in order to more effectively solve the scheduling problems. Specifically, this work:1. Further characterizes the admissible products to these systems.2. Further characterizes sets of admissible products. 3. Presents a novel algorithm, the asynchronous $t$-step approximation, to approximate these systems.4. Proves error bounds for the system approximation, and show why these error bounds are better than the existing approximation.

Investigation of momentum and heat transfer between the fluid and solid phase is critical to the study of fluid-particle systems. Dense suspensions are characterized by the solid fraction (ratio of solid volume to total volume), the particle Reynolds number, and the shape of the particle. The behavior of non-spherical particles deviates considerably from spherical particle shapes which have been studied extensively in the literature. Momentum transfer, to first-order, is driven by drag forces experienced by the particles in suspension, followed by lift and lateral forces, and also through the transmission of fluid torque to the particles. The subject of this thesis is a family of prolate ellipsoidal particle geometries of aspect ratios (AR) 2.5, 5.0 and 10.0 at nominal solid fractions (φ) between 0.1 and 0.3, and suspensions of cylinders of AR=0.25. The nominal particle Reynolds number (Re) is varied between 10 to 200, representative of fluidized beds. Fluid forces and heat transfer coefficients are obtained numerically by Particle Resolved Simulations (PRS) using the Immersed Boundary Method (IBM). The method enables the calculation of the interstitial flow and pressure field surrounding each particle in suspension leading to the direct integration of fluid forces acting on each particle in the suspension. A substantial outcome of the research is the development of a new drag force correlation for random suspensions of prolate ellipsoids over the full range of geometries and conditioned studied. In many practical applications, especially as the deviation from the spherical shape increases, particles are not oriented randomly to the flow direction, resulting in suspensions which have a mean preferential orientation. It is shown that the mean suspension drag varies linearly with the orientation parameter, which varies from -2.0 for particles oriented parallel to the flow direction to 1.0 for particles normal to the flow direction. This result is significant as it allows easy calculation of drag force for suspension with any preferential orientation. The heat transfer coefficient or Nusselt number is investigated for prolate ellipsoid suspensions. Significantly, two methods of calculating the heat transfer coefficient in the literature are reconciled and it is established that one asymptotes to the other. It is also established that unlike the drag force, at low Reynolds number the suspension mean heat transfer coefficient is very sensitive to the spatial distribution of particles or local-to-particle solid fractions. For the same mean solid fraction, suspensions dominated by particle clusters or high local solid fractions can exhibit Nusselt numbers which are lower than the minimum Nusselt number imposed by pure conduction on a single particle in isolation. This results from the dominant effect of thermal wakes at low Reynolds numbers. As the Reynolds number increases, the effect of particle clusters on heat transfer becomes less consequential. For the 0.25 aspect ratio cylinder, it was found that while existing correlations under predicted the drag forces, a sinusoidal function F_(d,θ)=F_(d,θ=0°)+(F_(d,θ=90°)-F_(d,θ=0°) )sin⁡(θ) captured the variation of normalized drag with respect to inclination angle over the range 10≤Re≤300 and 0≤φ≤0.3. Further the mean ensemble drag followed F_d=F_(d,θ=0°)+1/2(F_(d,θ=90°)-F_(d,θ=0°)). It was shown that lift forces were between 20% to 80% of drag forces and could not be neglected in models of fluid-particle interaction forces. Comparing the pitching fluid torque to collision torque during an elastic collision showed that as the particle equivalent diameter, density, and collision velocities decreased, fluid torque could be of the same order of magnitude as collisional torque and it too could not be neglected from models of particle transport in suspensions. / Doctor of Philosophy / Momentum and heat exchange between the fluids (air, water…) and suspensions of solid particles plays a critical role in power generation, chemical processing plants, pharmaceuticals, in the environment, and many other applications. One of the key components in momentum exchange are the forces felt by the particles in the suspension due to the flow of the fluid around them and the amount of heat the fluid can transfer to or from the particles. The fluid forces and heat transfer depend on many factors, chief among them being the properties of the fluid (density, viscosity, thermal properties) and the properties of the particles in the suspension (size, shape, density, thermal properties, concentration). This introduces a wide range of parameters that have the potential to affect the way the fluid and particles behave and move. Experimental measurements are very difficult and expensive to conduct in these systems and computational modeling can play a key role in characterization. For accuracy, computational models have to have the correct physical laws encoded in the software. The objective of this thesis is to use very high-fidelity computer models to characterize the forces and heat transfer under different conditions to develop general formulas or correlations which can then be used in less expensive computer models. Three basic particle shapes are considered in this study, a sphere, a disk like cylindrical particles, and particles of ellipsoidal shapes. More specifically, Particle Resolved Simulations of flow through suspensions of ellipsoids with aspect ratio of 2.5, 5, 10 and cylinders with aspect ratio of 0.25 are performed. The Reynolds number range covered is [10, 200] for ellipsoids and [10, 300] for cylinders with solid fraction range of [0.1, 0.3]. New fluid drag force correlations are proposed for the ellipsoid and cylinder suspensions, respectively, and heat transfer behavior is also investigated.

Orientador: Prof. Diogo Librandi da Rocha / Dissertação (mestrado) - Universidade Federal do ABC. Programa de Pós-Graduação em Ciência e Tecnologia/Química, 2017. / Lectinas são proteínas que se ligam reversivelmente a carboidratos e que apresentam diversas aplicações biotecnológicas, destacando-se aquelas como agentes mitogênicos e apoptóticos, usos em sistemas de liberação de fármacos e na separação de carboidratos. Devido à diversidade de proteínas, a extração e a purificação são geralmente trabalhosas e demoradas, e procedimento automáticos para esse fim são escassos. Os processos automatizados, como os sistemas em fluxo, podem reduzir o tempo de extração e purificação sem afetar os rendimentos obtidos com os métodos tradicionais. Neste trabalho, é apresentada a construção de três módulos mecanizados para a extração, separação e determinação de proteínas. Como modelo, foi utilizado o isolamento da jacalina presente em extratos de semente de jaca. A determinação de proteínas foi otimizada utilizando o método do biureto, sendo observada faixa linear de 3 a 15 g L-1 e frequência de amostragem de 119 determinações por hora, viabilizando o monitoramento de proteínas totais durante a extração, que também foi realizada em linha. As sementes de jaca trituradas foram imobilizadas em uma coluna para extração por recirculação durante 15 min. Para a separação da jacalina do extrato proteico bruto foram utilizados 3 mL de extrato, 7,5 mL de tampão fosfato salino para remoção de concomitantes e 10 mL de D-galactose como eluente. Esse processo foi realizado em ca. 300 s. Após otimização individual, os módulos foram integrados para realizar todas as etapas para obtenção da jacalina. O procedimento mostrou-se como uma alternativa aos procedimentos em batelada para obtenção de proteínas, sendo a imobilização do sólido a única etapa manual. Além disso, o sistema pode se tornar polivalente dependendo do extrator e da fase estacionária empregada para a separação cromatográfica. / Lectins are carbohydrate binding proteins with many biotechnological applications, such as mitogenic or apoptotic agents, uses in drug delivery systems and carbohydrate separations. Due to protein diversity, extraction and separation are normally time-consuming and complex tasks. The use of automated procedures such as flow systems contributes to reduce the time needed for extraction and separation of proteins, yielding equivalent efficiency of manual procedures. In this work, it is presented three mechanized units for extraction, separation and determination of proteins, using the isolation of jacalin as a model, which can be found in protein extracts of jackfruit seeds. Protein determination was carried out with the Biuret method, which resulted in a linear range from 3 to 15 g L-1 and sampling frequency of 119 determinations per hour. For on-line extraction, jackfruit seed powder was confined in an acrylic column with continuous contact with recirculating extractor for 15 min with periodic sampling for protein determination. The separation system allowed jacalin isolation using 3 mL of protein extract, 10 mL of PBS to remove concomitants and 15 mL of D-galactose to elute the protein. This process was carried out in 300 s. These three systems were integrated and extraction was carried out with automatic periodic sampling of the extract for protein determination. After extraction, the extract was automatically sent to separation system to isolate jacalin. This system is a good alternative to manual procedures because despite the manual filling of the extraction column with solid, solutions management and steps were performed automatically. In addition, this system is polyvalent depending on the extractor and chromatographic stationary phase.

Computational Fluid Dynamics Coupled to Discrete Element Method (CFD-DEM) is widely used in simulating a large variety of particulate flow system. This Eulerian-Lagrangian technique tracks all the particles included in the system by the application of point mass models in their equation of motion. CFD-DEM is a more accurate (and more expensive) technique compared to an Eulerian-Eulerian representation. Compared to Particle Resolved Simulations (PRS), CFD-DEM is less expensive since it does not require resolving the flow around each particles and thus can be applied to larger scale systems. Nevertheless, simulating industrial and natural scale systems is a challenge for this numerical technique. This is because the cost of CFD-DEM is proportional to the number of particles in the system under consideration. Thus, massively parallel codes are used to tackle these problems with the help of supercomputers. In this thesis, the CFD-DEM capability in the in-house code Generalized Incompressible Direct and Large Eddy Simulation of Turbulence (GenIDLEST) is used to investigate large scale dense particulate flow systems. Central to the contributions made by this work are developments to reduce the computational cost of CFD-DEM. This includes the development and validation of reduced order history force model for use in large scale systems and validation of the representative particle model, which lumps multiple particles into one, thus reducing the number of particles that need to be tracked in the system. Numerical difficulties in the form of long integration times and instabilities encountered in fully coupling the fluid and particle phases in highly energetic systems are alleviated by proposing a partial coupling scheme which maintains the accuracy of full-coupling to a large extent but at a reduced computational cost. The proposed partial-coupling is found to have a better convergence behavior compared to the full coupling in large systems and can be used in cases where full coupling is not feasible or impractical to use. Alternative modeling approaches for the tangential treatment of the soft-sphere impact model to avoid storing individual impact deformation are proposed and tested. A time advancement technique is developed and proposed for use in dense particulate systems with a hard-sphere impact model. The new advancement technique allows for the use of larger time steps which can speed-up the time to solution by as much as an order of magnitude. / PHD

Einfache oder komplexe dynamische Systeme stellen Individuen und Gesellschaften gleichermaßen vor mitunter große Herausforderungen, wie regionale und globale Krisen immer wieder zeigen. Ein basales und allgemeines Verständnis dynamischer Zusammenhänge scheint daher nicht nur wünschenswert, sondern mit Blick auf ausgewählte aktuelle Krisen sogar notwendiger denn je. Doch auch in alltäglichen Situationen oder im Schulkontext kann ein fundamentales Verständnis dynamischer Systeme die individuellen Entscheidungen oder den mathematischen Erkenntnisgewinn unterstützen. Allerdings zeigt eine breite Basis empirischer Befunde, dass bereits relativ einfache Dynamiken, wie Fluss-Bestands-Systeme (FB-Systeme), nur unzureichend erfasst zu werden scheinen. Diese Dissertationsschrift verfolgt daher die generelle Fragestellung, wie sich ein basales Verständnis formal einfacher FB-Systeme fördern oder generieren lassen könnte. Aufgrund einer bislang fehlenden einheitlichen theoretischen Beschreibung des FB-Verständnisses und dessen Einflussfaktoren basiert die vorgestellte Untersuchungsserie einerseits auf drei ausgewählten generellen theoretischen Perspektiven und daraus abgeleiteten Einflussfaktoren. Zusätzlich wurden einzelne weitere theoretische Modelle und eine Vielzahl spezifischer empirischer Befunde, zur Wirksamkeit verschiedener Präsentationsformate auf kognitive Fähigkeiten, für die Begründung der experimentellen Manipulationen herangezogen. In einer Serie von sieben experimentellen Untersuchungen wurden diverse Möglichkeiten grafischer Darstellungen, isoliert und in Wechselwirkung mit verschiedenen Personenmerkmalen, empirisch bezüglich ihres Einflusses auf das basale Verständnis illustrierter FB-Systeme überprüft. Unter Anwendung geltender wissenschaftlicher Standards und durch Nutzung moderner inferenzstatistischer Verfahren erlauben die gewonnen Ergebnisse eine fundierte Beurteilung der untersuchten Einflussfaktoren. Organisiert in drei Teilen, konnten in einer Folge von einfachen statischen Abbildungen, über passive dynamische Repräsentationen, bis hin zu interaktiven animierten Interventionsformaten, zahlreiche Illustrationsvarianten in ihrer Wirkung auf ein basales FB-Verständnis beurteilt werden. In den Experimenten 1 bis 3 wurden zunächst ausgewählte statische Darstellungsformate, spezifische Kontexteinbettungen und adaptierte Instruktionsansätze überprüft. Dabei zeigte sich keiner der manipulierten Darstellungsaspekte als genereller Wirkfaktor auf das basale FB-Verständnis. Weder kombinierte oder angepasste Diagrammdarstellungen, noch Zusatzinformationen oder überlebensrelevante Kontexteinbettungen führten zu den erwarteten Verbesserungen des FB-Verständnisses. Selbst, auf etablierten pädagogischen Interventionen basierende Instruktionsformen zeigten keinen systematischen Einfluss auf die Lösungsraten von FB-Aufgaben. In den anschließenden Experimenten 4 bis 6 konnten unter passiven dynamischen Darstellungen – rezipierende Animationen ohne Eingriffsmöglichkeiten – gleichfalls keine generell wirksamen Formate identifiziert werden. Ob fließend oder segmentiert, einmalig oder repetitiv, einzeln oder kombiniert: Keine der untersuchten passiven Animationsarten schlug sich in verbesserten Lösungsraten nieder. Im letzten Teil der Dissertation wurden schließlich interaktiv dynamische Formate am Beispiel von eigens konzipierten computerspielbasierten Lerninterventionen empirisch untersucht. Erneut zeigten sich keine Haupteffekte für die Attribute dieser Art der Informationsvermittlung. Einerseits bieten die gewonnenen Daten insgesamt keine konkreten Hinweise darauf, welche Formate generell geeignet sein könnten, FB-Zusammenhänge verständlich zu kommunizieren. Andererseits ließen sich wiederholt relevante Individualfaktoren identifizieren, die, spezifisch und in Wechselwirkungen mit den Repräsentationsformaten, das Ausmaß des individuellen FB-Verständnisses substanziell zu beeinflussen scheinen. Bereits in den ersten Experimenten traten spezifische Personenmerkmale hervor, die sich über die gesamte Untersuchungsserie hinweg als eigenständige Determinanten prädiktiv für das FB-Verständnis zeigten. Das Geschlecht (wobei Männer im Mittel ein besseres FB-Verständnis zeigten) und die mathematischen Fähigkeiten der Versuchspersonen bestimmen offenbar das Verständnis einfacher dynamischer Systeme deutlich stärker, als jedes der manipulierten Darstellungsformate. Gleichfalls scheinen sie für alle untersuchten Varianten der Repräsentationsformate vergleichbar und unabhängig voneinander relevant zu sein – wie statistische Kontrollmaßnahmen zeigen konnten. Vereinzelt, aber weniger stringent, konnten ebenfalls prädiktive Einflüsse motivationaler und kognitiver Faktoren, wie räumliche Intelligenz, beobachtet werden. Einige dieser Personenmerkmale traten wiederholt, wenn auch ohne erkennbare Systematik, in Wechselwirkung mit den experimentellen Darstellungsvarianten in Erscheinung. In Abhängigkeit von bestimmten Personenmerkmalen wirkten sich demnach einige der untersuchten Darstellungsformen unterschiedlich auf die Leistung in FB-Aufgaben aus. Insbesondere für animierte Präsentationsformate zeigten sich dabei Interaktionseffekte mit dem Geschlecht, wonach Männer und Frauen offenbar von verschiedenen Illustrationsarten profitieren. In nahezu allen Experimenten der Teile II und III konnte ein derartiger Geschlechter-Darstellungsformat-Interaktionseffekt beobachtet werden. Weitaus seltener zeigten sich hingegen Moderatoreffekte von motivationalen oder kognitiven Faktoren. Obwohl die mathematischen Fähigkeiten über alle Experimente hinweg als substanzieller Prädiktor des FB-Verständnisses in Erscheinung traten, fanden sich überdies durchgängig keine Anzeichen für dementsprechende Interaktionseffekte. Darüber hinaus boten explorative Vergleiche zwischen den verschiedenen Experimenten weitere interessante Hinweise auf die Hintergründe des generell relativ schwach ausgeprägten basalen FB-Verständnisses. Da Experiment 6 in Kooperation mit der Pädagogischen Hochschule Heidelberg durchgeführt werden konnte, ließen sich mathematisch sehr gut vorgebildete Versuchspersonen für die Teilnahme gewinnen. Diese zeigten, im Vergleich zu den Kohorten der vorangegangenen Experimente, ein sehr hohes Verständnis der illustrierten FB-Systeme. Dies unterstreicht, über die Bedeutung individueller mathematischer Fähigkeiten hinaus, dass ein gutes bis sehr gutes FB-Verständnis prinzipiell realisierbar ist. Weitere explorative Analysen deuten überdies auf eine besonders positive Wirkung passiver dynamischer Repräsentationen im Kontext der kreierten computerspielbasierten Interventionen. Die in Experiment 7 ursprünglich als Kontrollbedingung konzipierte Darstellungsvariante führte gegenüber einer vergleichbaren Stichprobe weiblicher Versuchsteilnehmer zu deutlich verbesserten Lösungsraten. Ergänzend zu vergleichenden Diskussionen der drei separaten Dissertationsteile folgt eine abschließende Generaldiskussion. Neben generellen Aspekten der Ergebnisse werden darin die zentralen Schlussfolgerungen und Erkenntnisse zusammengefasst. Die Erörterung potenzieller theoretischer und praktischer Implikationen sowie die Vorstellung spezifischer Anschlussfragestellungen und zukünftiger Forschungsanstrengungen bilden den Abschluss dieser Dissertationsschrift.

<div> <div> <p>Continuous flow chemistry for organic synthesis is an emerging technique in academia and industry because of its exceptional heat and mass transfer ability and, in turn, higher productivity in smaller reactor volumes. Preparative electrospray (ES) is a technique that exploits reactions in charged microdroplets that seeks to accelerate chemical synthesis. In Chapter 2, the flow synthesis of atropine, a drug which is included in the WHO list of essential of medicines and currently in shortage according to the U.S Food and Drug Administration (FDA)is reported.The two steps of atropine synthesis were initially optimized separately and then continuously synthesized using two microfluidic chips under individually optimized condition.The telescoped continuous-flow microfluidics experiment gave a 55% conversion with an average of 34% yield in 8 min residence time. In Chapter 3, a robotic HTE technique to execute reactions in 96-well arrays was coupled with fast MS analysis. Palladium-catalyzed Suzuki-Miyaura (S-M) cross-coupling reactions were screened in this system and a heat map was generated to identify the best reaction condition for downstream scale up in continuous flow. <br></p><p><br></p><p>In Chapter 4, an inexpensive and rapid synthesis of an old anticancer drug, lomustine,was synthesized. Using only four inexpensive commercially available starting materials and a total residence time of 9 min, lomustine was prepared via a linear sequence of two chemical reactions performed separately in two telescoped flow reactors. Sequential offline extraction and filtration resulted in 63% overall yield of pure lomustine at a production rate of 110 mg/h. The primary advantage of this approach lies in the rapid manufacture of lomustine with two telescoped steps to avoid isolation and purification of a labile intermediate, thereby decreasing the production cost significantly. A high throughput reaction screening approach based on desorption electrospray ionization mass spectrometry (DESI-MS) is described in Chapter 4 and 5 for finding the heat-map from a set of reaction conditions. DESI-MS is used to quickly explore a large number of reaction conditions and guide the efficient translation of optimized conditions to continuous flow synthesis that potentially accelerate the process of reaction optimization and discovery. Chapter 5 described HTE ofSNAr reactions using DESI-MS and bulk techniques with 1536 unique reaction conditions explored using both in DESI-MS and bulk reactors. The hotspots from the HTE screening effort were validated using a microfluidic system that confirmed the conditions as true positives or true.<br></p> </div> </div>