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

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.

The Direct Simulation Monte Carlo method is a computational tool for modelling rarefied flows. The Macroscopic Chemistry Method was developed to simplify the modelling of dissociation and recombination reactions in DSMC. The ability to understand and predict the behaviour of chemically reacting, rarefied flows is a critical aspect in the development of high altitude, high speed bodies such as re-entry craft, high altitude aircraft, space transport vehicles and missiles. Computational methods are an invaluable source of information when experimental techniques are difficult, costly or time-consuming. However, traditional methods of modelling chemical kinetics using DSMC suffer from a number of drawbacks. The Macroscopic Chemistry Method overcomes a number of these problems, but has previously only been applied to simulations of a single diatomic gas. The Macroscopic Chemistry Method (MCM) is extended to consider multiple species and multiple reaction sets, thermal non-equilibrium effects, trace species modelling, unsteady flows, vibrational state specific chemistry, electronic excitation, relaxation and ionization and coupled nonequilibrium radiation emission. The Macroscopic Method is described as a general DSMC modelling philosophy rather than as a single formulated method. That is, the flexibility and utility of the method are shown through examples of applying a macroscopic approach to a number of problems, and by highlighting instances where a macroscopic approach is useful or even necessary. The problems investigated include reservoir relaxation calculations, 1-D shock, expansion and shock-expansion calculations, two-dimensional flows over a vertical step and through a cavity, and axis-symmetric flow about a sphere. The studies demonstrate that although MCM may often present a simplified approach as compared to traditional 'non-macroscopic' methods, it does not necessarily lead to more approximate solutions. On the contrary, the ability of macroscopic methods to combine different models of physical processes with the most recent (verified) data means that they are particularly suited to simulate high altitude, rarefied flows. It is also shown that, like any model approach, the validity of the approximations employed must be justified for a particular problem. In general, macroscopic methods of varying complexity and accuracy may be implemented to model a specific physical process. Adoption of the Macroscopic Chemistry Method in DSMC has the potential to enhance the modelling of chemical kinetics, charged-particle effects and radiation in rarefied hypersonic flows. This capability may be attributed to the simplicity and flexibility which the macroscopic approach affords over methods which seek to avoid the use of collective information. Macroscopic methods have already been employed to model weakly ionized flows. Their further application to model chemical kinetics and other processes would be useful for modelling and understanding the behaviour of objects in rarefied hypersonic flow-fields.

<p>Granular systems are ensembles of inelastic particles which dissipate energy during collisions. Granular systems serve as excellent models for a wide variety of materials such as sand, soils, corn, and powder. A rather remarkable property of granular systems is when excited, whether due to an interstitial fluid or via the boundaries, the granular particlesdisplay fluid-like behavior. As a result, there has been decades of granular research with the overarching goal of formulating a general granular hydrodynamic theory.</p> <p>However, the granular hydrodynamic theory is limited, and the underlying transport coefficients often require modifications which are based on empirical observations, and assuch, are system-specific. It is ideally better to devise a general theory which minimizes the information needed about the systema priori. The main thrust of the work undertaken shown here strives to develop such a model by using kinetic theory as the basis. More specifically, I investigate granular gases via the direct simulation Monte Carlo (DSMC) methodand modify the governing equations. In this thesis, two idealized cases of granular gases areconsidered: the homogeneous cooling state and a boundary-heated gas (or the pure conduc-tion case). In the former, the effects of polydispersity are probed. In the latter, the evolutionof the local hydrodynamics due to strong rarefaction effects are divulged. Additionally, amodified, more generalized constitutive relation for the heat flux is proposed and comparedwith DSMC results. Extensions of the DSMC method for dense granular gases and granulargases composed of non-spherical particles are also discussed.</p>

In this research, subsonic rarefied flows over a flat-plate at constant pressure are investigated using the direct simulation Monte Carlo (DSMC) technique. An infinitely thin plate (either finite or semi-infinite) with zero angle of attack is considered. Flows with a Mach number of 0.102 and 0.4 and a Reynolds number varying between 0.063 and 246 are considered covering most of the transitional regime between the free-molecule and the continuum limits. A two-dimensional DSMC code of G.A. Bird is used to simulate these flows, and the code is modified to examine the effects of various inflow and outflow boundary conditions. It is observed that simulations of the subsonic rarefied flows are sensitive to the applied boundary conditions. Several extrapolation techniques are considered for the evaluation of the flow properties at the inflow and outflow boundaries. Among various alternatives, four techniques are considered in which the solutions are found to be relatively less sensitive. In addition to the commonly used extrapolation techniques, in which the flow properties are taken from the neighboring boundary cells of the domain, a newly developed extrapolation scheme, based on tracking streamlines, is applied to the outflow boundaries, and the best results are obtained using the new extrapolation technique together with the Neumann boundary conditions. With the new technique, the flow is not distorted even when the computational domain is small. Simulations are performed for various freestream conditions and computational domain configurations, and excellent agreement is obtained with the available experimental data.

Thermochemical nonequilibrium widely exists in supersonic combustion, cold plasma and hypersonic flight. The effect can influence heat transfer, surface ablation and aerodynamic loads. One distinct feature of it is the coupling between internal energy excitation and chemical reactions, particularly the vibration-dissociation coupling. The widely used models are empirical and calibrated based on limited experimental data. Advances in theories and computational power have made the first-principle calculation of thermal nonequilibrium reaction rates by methods like quasi-classical trajectory (QCT) almost a routine today. However, the approach is limited by the uncertainties and availability of potential energy surfaces. To the best of our knowledge, there is no study of thermal nonequilibrium transport properties with this approach. Most importantly, non-trivial effort is required to process the QCT data and implement it in flow simulation methods. In this context, the first part of this work establishes the approach to compute transport properties by the QCT method and studies the influence of thermal nonequilibrium on transport properties for N₂-O molecules. The preponderance of the work is the second part, a comprehensive study of the development of a new thermal nonequilibrium reaction model based on reasonable assumptions and approximations. The new model is as convenient as empirical models. By validating against recent QCT data and experimental results, we found the new model can predict nonequilibrium characteristics of dissociation reactions with nearly the same accuracy as QCT calculations do. In general, the results show the potential of the new model to be used as the standard dissociation model for the simulation of thermochemical nonequilibrium flows.