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A new Direct Simulation fibre model was developed which allowed flexibility in the fibre during the simulation of fibre suspension flow.This new model was called the �Chain-of-Spheres �model.It was hypothesised that particle shape and deformation could signi ficantly a ffect partic e dynamics,and also suspension bulk properties such as viscosity.Data collected from the simulation showed that flexible fibres in shear flow resulted in an order of 7 −10% bulk relative viscosity increase over the �rigid �fibre result.Results also es- tablished the existence of a relationship between bulk viscosity and particle sti ffness.In comparison with experimental results,other more conventional rigid fibre based methods appeared to underpredict relative viscosity.The flexible fibre method thus markedly improved the ability to estimate relative viscosity.The curved rigid fibre suspension also exhibited increased viscosity of the order twice that of the equivalent straight rigid fibre suspension.With such sensitivity to fibre shape,this result has some important implications for the quality of fibre inclusions used.For consistent viscosity,the shape quality of the fibres was shown to be important. The �Chain of Spheres �simulation was substantially extended to create a new simulation method with the ability to model the dynamics of arbitrarily shaped particles in the Newtonian flow field.This new �3D Particle �simulation method accounted for the inertial force on the particles,and also allowed particles to be embedded in complex flow fields.This method was used to reproduce known dynamics for common particle shapes,and then to predict the unknown dynamics of various other particle shapes in shear flow. In later sections, the simulation demonstrated inertia-induced particle migration inthe non-linear shear gradient Couette cylinder flow,and was used to predict the fibre orientation within a diverging channel flow.The performance of the method was verified against known experimental measurements,observations and theoretical and numerical results where available.The comparisons revealed that the current method reproduced single particle dynamics with great fidelity. The broad aim of this research was to better understand the microstruc- tural dynamics within the fibre-filled suspension and from it,derive useful engineering information on the bulk flow of these fluids.This thesis represents a move forward to meet this broad aim.It is hoped that future researchers may bene fit from the new approaches and algorithms developed here.

A new Direct Simulation fibre model was developed which allowed flexibility in the fibre during the simulation of fibre suspension flow.This new model was called the �Chain-of-Spheres �model.It was hypothesised that particle shape and deformation could signi ficantly a ffect partic e dynamics,and also suspension bulk properties such as viscosity.Data collected from the simulation showed that flexible fibres in shear flow resulted in an order of 7 −10% bulk relative viscosity increase over the �rigid �fibre result.Results also es- tablished the existence of a relationship between bulk viscosity and particle sti ffness.In comparison with experimental results,other more conventional rigid fibre based methods appeared to underpredict relative viscosity.The flexible fibre method thus markedly improved the ability to estimate relative viscosity.The curved rigid fibre suspension also exhibited increased viscosity of the order twice that of the equivalent straight rigid fibre suspension.With such sensitivity to fibre shape,this result has some important implications for the quality of fibre inclusions used.For consistent viscosity,the shape quality of the fibres was shown to be important. The �Chain of Spheres �simulation was substantially extended to create a new simulation method with the ability to model the dynamics of arbitrarily shaped particles in the Newtonian flow field.This new �3D Particle �simulation method accounted for the inertial force on the particles,and also allowed particles to be embedded in complex flow fields.This method was used to reproduce known dynamics for common particle shapes,and then to predict the unknown dynamics of various other particle shapes in shear flow. In later sections, the simulation demonstrated inertia-induced particle migration inthe non-linear shear gradient Couette cylinder flow,and was used to predict the fibre orientation within a diverging channel flow.The performance of the method was verified against known experimental measurements,observations and theoretical and numerical results where available.The comparisons revealed that the current method reproduced single particle dynamics with great fidelity. The broad aim of this research was to better understand the microstruc- tural dynamics within the fibre-filled suspension and from it,derive useful engineering information on the bulk flow of these fluids.This thesis represents a move forward to meet this broad aim.It is hoped that future researchers may bene fit from the new approaches and algorithms developed here.

The primary purpose of this study is to model the water vapor flow produced by a comet impact on the Moon using the Direct Simulation Monte Carlo (DSMC) method. Toward that end, our DSMC solver was modified in order to model the cometary water from the time of impact until it is either destroyed due to escape or photodestruction processes or captured inside one of the lunar polar cold traps. In order to model the complex flow induced by a comet impact, a 3D spherical parallel version of the DSMC method was implemented. The DSMC solver was also modified to take as input the solution from the SOVA hydrocode for the impact event at a fixed interface. An unsteady multi-domain approach and a collision limiting scheme were also added to the previous implementation in order to follow the water from the continuum regions near the point of impact to the much later rarefied atmospheric flow around the Moon. The present implementation was tested on a simple unsteady hemispherical expansion flow into a vacuum. For these simulations, the data at the interface were provided by a 1D analytical model instead of the SOVA solution. Good results were obtained downstream of the interface for density, temperature and radial velocity. Freezing of the vibrational modes was also observed in the transitional regime as the flow became collisionless. The 45° oblique impact of a 1 km radius ice sphere at 30 km/s was simulated up to several months after impact. Most of the water crosses the interface under 5 s moving mostly directly downstream of the interface. Most of the water escapes the gravity well of the Moon within the first few hours after impact. For such a comet impact, only ~3% of the comet mass remains on the Moon after impact. As the Moon rotates, the molecules begin to migrate until they are destroyed or captured in a cold trap. Of the 3% of the water remaining on the Moon after impact, only a small fraction, ~0.14% of the comet mass, actually reaches the cold traps; nearly all of the rest is photo-destroyed. Based on the surface area of the cold traps used in the present simulations, ~1 mm of ice would have accumulated in the polar cold traps after such an impact. Estimates for the total mass of water accumulated in the polar cold traps over one billion years are consistent with recent observations. / text

Platooning ist eine Form des kooperativen Fahrens, bei der Luftwiderstand, Treibstoffverbrauch und Schadstoffausstoß der Platoon-Teilnehmer durch enge Sicherheitsabstände stark verringert werden können. Zu diesem Zweck wurde eine Vielzahl an Reglern entwickelt, die die Geschwindigkeit der Fahrzeuge im Platoon kontrolliert, um Kollisionen vorzubeugen und Kettenstabilität zu erreichen. Diese Regler wurden bisher kaum qualitativ verglichen, da deren Effektivität meist von Reglerparametern abhängt, für die a priori keine optimale Belegung bekannt ist. Um die Auswirkung der entsprechenden Parameter zu untersuchen, können Simulationen genutzt werden. In dieser Arbeit wird Simopticon vorgestellt – ein modulares Framework zur automatisierten Simulationsoptimierung. Dieses wird anschließend genutzt, um die Parameter des 1994 von Swaroop u. a. entwickelten Reglers zu optimieren. Zu diesem Zweck wird eine neue, auf dem Direct-Algorithmus basierende Optimierungsstrategie entwickelt und implementiert. Mithilfe von Experimenten wird gezeigt, dass die neue Strategie bei Problemen niedriger Dimensionalität besser abschneidet als der ursprüngliche Direct-Algorithmus. Des Weiteren werden eine automatisierte, parallele Ausführung von Platooning-Simulationen mithilfe der Platooning Extension for Veins (Plexe) und eine Auswertung der erhobenen Simulationsdaten implementiert. Anhand der Optimierung der Parameter des oben genannten Reglers wird die Effektivität von Simopticon bei der Optimierung von Platoon-Reglern gezeigt.:Abstract Kurzfassung 1 Einleitung 2 Grundlagen 2.1 Shuberts Algorithmus 2.2 DIRECT-Methode 3 Implementierung 3.1 Top-Level-Architektur 3.2 Optimierungsmodul 3.3 Simulationsmodul 3.4 Evaluationsmodul 4 Evaluation 4.1 Optimierer 4.2 Framework 5 Fazit Literatur / Platooning is a form of cooperative driving that can greatly decrease air drag, fuel consumption, and air pollution due to small gaps between vehicles. Many different controllers which control vehicle speed in order to ensure string stability have been proposed. A comparison of those controllers has not yet been done – not least because the performance of most controllers depends heavily on multiple parameters for which no optimal allocation is known. To analyze the impact of different parameters and maybe find an optimal allocation, simulation can be used. In this thesis the modular Simopticon framework, which automates the task of simulation optimization, is proposed. Simopticon is then used to optimize the parameters of the platoon controller proposed by Swaroop et al. in 1994. To achieve this, a new derivative of the Direct algorithm is proposed as optimization strategy and shown to perform better than the original algorithm for problems of low dimensionality. Moreover an interface to the Platooning Extension for Veins (Plexe) is implemented in Simopticon to automate the process of running and evaluating multiple platooning simulations in parallel in the course of an optimization. The framework is shown to be effective for the task of simulation optimization for platoon controllers.:Abstract Kurzfassung 1 Einleitung 2 Grundlagen 2.1 Shuberts Algorithmus 2.2 DIRECT-Methode 3 Implementierung 3.1 Top-Level-Architektur 3.2 Optimierungsmodul 3.3 Simulationsmodul 3.4 Evaluationsmodul 4 Evaluation 4.1 Optimierer 4.2 Framework 5 Fazit Literatur

This thesis deals with the direct simulation Monte Carlo (DSMC) method of analysing gas flows. The DSMC method was initially proposed as a method for predicting rarefied flows where the Navier-Stokes equations are inaccurate. It has now been extended to near continuum flows. The method models gas flows using simulation molecules which represent a large number of real molecules in a probabilistic simulation to solve the Boltzmann equation. Molecules are moved through a simulation of physical space in a realistic manner that is directly coupled to physical time such that unsteady flow characteristics are modelled. Intermolecular collisions and moleculesurface collisions are calculated using probabilistic, phenomenological models. The fundamental assumption of the DSMC method is that the molecular movement and collision phases can be decoupled over time periods that are smaller than the mean collision time. Two obstacles to the wide spread use of the DSMC method as an engineering tool are in the areas of simulation configuration, which is the configuration of the simulation parameters to provide a valid solution, and the time required to obtain a solution. For complex problems, the simulation will need to be run multiple times, with the simulation configuration being modified between runs to provide an accurate solution for the previous run�s results, until the solution converges. This task is time consuming and requires the user to have a good understanding of the DSMC method. Furthermore, the computational resources required by a DSMC simulation increase rapidly as the simulation approaches the continuum regime. Similarly, the computational requirements of three-dimensional problems are generally two orders of magnitude more than two-dimensional problems. These large computational requirements significantly limit the range of problems that can be practically solved on an engineering workstation or desktop computer. The first major contribution of this thesis is in the development of a DSMC implementation that automatically adapts the simulation. Rather than modifying the simulation configuration between solution runs, this thesis presents the formulation of algorithms that allow the simulation configuration to be automatically adapted during a single run. These adaption algorithms adjust the three main parameters that effect the accuracy of a DSMC simulation, namely the solution grid, the time step and the simulation molecule number density. The second major contribution extends the parallelisation of the DSMC method. The implementation developed in this thesis combines the capability to use a cluster of computers to increase the maximum size of problem that can be solved while simultaneously allowing excess computational resources to decrease the total solution time. Results are presented to verify the accuracy of the underlying DSMC implementation, the utility of the solution adaption algorithms and the efficiency of the parallelisation implementation.

The modeling of Micro- and NanoElectroMechanical Systems (MEMS and NEMS) requires new computational techniques that can deal efficiently with geometric complexity and scale dependent effects that may arise. Reduced feature sizes increase the coupling of physical phenomena and noncontinuum behavior, often requiring models based on molecular descriptions and/or first principles. Furthermore, noncontinuum effects are often localized to small regions of (relatively) large systemsprecluding the global application of microscale models due to computational expense. Multiscale modeling couples efficient continuum solvers with detailed microscale models to providing accurate and efficient models of complete systems. This thesis presents the development of multiscale modeling techniques for nonequilibrium microscale gas phase phenomena, especially thermally driven microflows. Much of this focuses on improving the ability of the Information Preserving DSMC (IP-DSMC) to model thermally driven flows. The IP-DSMC is a recent technique that seeks to accelerate the solution of direct simulation Monte Carlo (DSMC) simulations by preserving and transporting certain macroscopic quantities within each simulation molecules. The primary contribution of this work is the development of the Octant Splitting IP-DSMC (OSIP-DSMC) which recovers previously unavailable information from the preserved quantities and the microscopic velocities. The OSIP-DSMC can efficiently simulate flow fields induced by nonequilibrium systems, including phenomena such as thermal transpiration. The OSIP-DSMC provides an efficient method to explore rarefied gas transport phenomena which may lead to a greater understanding of these phenomena and new concepts for how these may be utilized in practical engineering systems. Multiscale modeling is demonstrated utilizing the OSIP-DSMC and a 2D BEM solver for the continuum (heat transfer) model coupled with a modified Alternating Schwarz coupling scheme. An interesting application for this modeling technique is Thermal Sensing Atomic Force Microscopy (TSAFM). TSAFM relies on gas phase heat transfer between heated cantilever probes and the scanned surface to determine the scan height, and thus the surface topography. Accurate models of the heat transfer phenomena are required to correctly interpret scan data. This thesis presents results demonstrating the effect of subcontinuum heat transfer on TSAFM operation and explores the mechanical effects of the Knudsen Force on the heated cantilevers.

When a lander approaches a dusty surface, the plume from the descent engine impinges on the ground and entrains loose regolith into a high velocity spray. This problem exhibits a wide variety of complex phenomena such as highly under-expanded plume impingement, transition from continuum to free molecular flow, erosion, coupled gas-dust motions, and granular collisions for a polydisperse distribution of aerosolized particles. The focus of this work is to identify and model the important physical phenomena and to characterize the dust motion that would result during typical lunar landings. A hybrid continuum-kinetic solver is used, but most of the complex physics are simulated using the direct simulation Monte Carlo method. A descent engine of comparable size and thrust to the Lunar Module Descent Engine is simulated because it allows for direct comparison to Apollo observations. Steady axisymmetric impingement was first studied for different thrust engines and different hovering altitudes. The erosion profiles are obtained from empirically derived scaling relationships and calibrated to closely match the net erosion observed during the Apollo missions. Once entrained, the dust motion is strongly influenced by particle-particle collisions and the collision elasticity. The effects of two-way coupling between the dust and gas motions are also studied. Small particles less than 1 µm in diameter are accelerated to speeds that exceed 1000 m/s. The larger particles have more inertia and are accelerated to slower speeds, approximately 350 m/s for 11 µm grains, but all particle sizes tend obtain their maximum speed within approximately 40 m from the lander. The maximum particle speeds and erosion rates tend to increase as the lander approaches the lunar surface. The erosion rates scale linearly with engine thrust and the maximum particle speed increases for higher thrust engines. Dust particles are able to travel very far from the lander because there is no background atmosphere on the moon to inhibit their motion. The far field deposition is obtained by using a staged calculation, where the first stages are in the near field where the flow is quasi-steady and the outer stages are unsteady. A realistic landing trajectory is approximated by a set of discrete hovering altitudes which range from 20 m to 3 m. Larger particles are accelerated to slower speeds and are deposited closer to the lander than smaller particles. Many of the gas molecules exceed lunar escape speed, but some gas molecules become trapped within the dust cloud and remain on the moon. The high velocity particulate sprays can be damaging to nearby structures, such as a lunar outpost. One way of mitigating this damage is to use a berm or fence to shield nearby structures from the dust spray. This work attempts to predict the effectiveness of such a fence. The effects of fence height, placement, and angle as well as the model sensitivity to the fence restitution coefficient are discussed. The expected forces exerted on fences placed at various locations are computed. The pressure forces were found to be relatively small at fences placed at practical distances from the landing site. The trajectories of particles that narrowly avoid the fence were not significantly altered by the fence, suggesting that the dust motion is weakly coupled to the gas in the near vicinity of the fence. Future landers may use multi-engine configurations that can form 3-dimensional gas and dust flows. There are multiple plume-plume and plume-surface interactions that affect the erosion rates and directionality of the dust sprays. A 4-engine configuration is simulated in this work for different hovering altitudes. The focusing of dust along certain trajectories depends on the lander hovering altitude, where at lower altitudes the dust particles focus along symmetry planes while at higher altitudes the sprays are more uniform. The surface erosion and trenching behavior for a 4-engine lander are also discussed. / text

This thesis deals with the direct simulation Monte Carlo (DSMC) method of analysing gas flows. The DSMC method was initially proposed as a method for predicting rarefied flows where the Navier-Stokes equations are inaccurate. It has now been extended to near continuum flows. The method models gas flows using simulation molecules which represent a large number of real molecules in a probabilistic simulation to solve the Boltzmann equation. Molecules are moved through a simulation of physical space in a realistic manner that is directly coupled to physical time such that unsteady flow characteristics are modelled. Intermolecular collisions and moleculesurface collisions are calculated using probabilistic, phenomenological models. The fundamental assumption of the DSMC method is that the molecular movement and collision phases can be decoupled over time periods that are smaller than the mean collision time. Two obstacles to the wide spread use of the DSMC method as an engineering tool are in the areas of simulation configuration, which is the configuration of the simulation parameters to provide a valid solution, and the time required to obtain a solution. For complex problems, the simulation will need to be run multiple times, with the simulation configuration being modified between runs to provide an accurate solution for the previous run�s results, until the solution converges. This task is time consuming and requires the user to have a good understanding of the DSMC method. Furthermore, the computational resources required by a DSMC simulation increase rapidly as the simulation approaches the continuum regime. Similarly, the computational requirements of three-dimensional problems are generally two orders of magnitude more than two-dimensional problems. These large computational requirements significantly limit the range of problems that can be practically solved on an engineering workstation or desktop computer. The first major contribution of this thesis is in the development of a DSMC implementation that automatically adapts the simulation. Rather than modifying the simulation configuration between solution runs, this thesis presents the formulation of algorithms that allow the simulation configuration to be automatically adapted during a single run. These adaption algorithms adjust the three main parameters that effect the accuracy of a DSMC simulation, namely the solution grid, the time step and the simulation molecule number density. The second major contribution extends the parallelisation of the DSMC method. The implementation developed in this thesis combines the capability to use a cluster of computers to increase the maximum size of problem that can be solved while simultaneously allowing excess computational resources to decrease the total solution time. Results are presented to verify the accuracy of the underlying DSMC implementation, the utility of the solution adaption algorithms and the efficiency of the parallelisation implementation.

The Direct Simulation Monte Carlo algorithm as coded in FENIX is used to model the transport of trace ions in the first vacuum stage of the inductively coupled plasma mass spectrometer. Haibin Ma of the Farnsworth group at Brigham Young University measured two radial trace density profiles: one 0.7 mm upstream of the sampling cone and the other 10 mm downstream. We compare simulation results from FENIX with the experimental results. We find that gas dynamic convection and diffusion are unable to account for the experimentally-measured profile changes from upstream to downstream. Including discharge quenching and ambipolar electric fields, however, makes it possible to account for the way the profiles change.