Recent technological developments have made it possible to design various microdevices where fluid flow and heat transfer are involved. For the proper design of such systems, the governing physics needs to be investigated. Due to the difficulty to study complex geometries in micro scales using experimental techniques, computational tools are developed to analyze and simulate flow and heat transfer in microgeometries. However, conventional numerical methods using the Navier-Stokes equations fail to predict some aspects of microflows such as nonlinear pressure distribution, increase mass flow rate, slip flow and temperature jump at the solid boundaries. This necessitates the development of new computational methods which depend on the kinetic theory that are both accurate and computationally efficient. In this study, lattice Boltzmann method (LBM) was used to investigate the flow and heat transfer in micro sized geometries. The LBM depends on the Boltzmann equation which is valid in the whole rarefaction regime that can be observed in micro flows. Results were obtained for isothermal channel flows at Knudsen numbers higher than 0.01 at different pressure ratios. LBM solutions for micro-Couette and micro-Poiseuille flow were found to be in good agreement with the analytical solutions valid in the slip flow regime (0.01 < Kn < 0.1) and direct simulation Monte Carlo solutions that are valid in the transition regime (0.1 < Kn < 10) for pressure distribution and velocity field. The isothermal LBM was further extended to simulate flows including heat transfer. The method was first validated for continuum channel flows with and without constrictions by comparing the thermal LBM results against accurate solutions obtained from analytical equations and finite element method. Finally, the capability of thermal LBM was improved by adding the effect of rarefaction and the method was used to analyze the behavior of gas flow in microchannels. The major finding of this research is that, the newly developed particle-based method described here can be used as an alternative numerical tool in order to study non-continuum effects observed in micro-electro-mechanical-systems (MEMS).

Powering spacecraft with electric propulsion is becoming more common, especially in CubeSat-class satellites. On account of the risk of spacecraft interactions, it is important to have robust analysis and modeling tools of electric propulsion engines, particularly of the plasma plume. The Navier-Stokes equations used in classic continuum computational fluid dynamics do not apply to the rarefied plasma, and therefore another method must be used to model the flow. A good solution is to use the DSMC method, which uses a combination of particle modeling and statistical methods for modeling the simulated molecules. A DSMC simulation known as SINATRA has been developed with the goal to model electric propulsion plumes. SINATRA uses an octree mesh, is written in C++, and is designed to be expanded by further research. SINATRA has been initially validated through several tests and comparisons to theoretical data and other DSMC models. This thesis examines expanding the functionality of SINATRA to simulate charged particles and make SINATRA a DSMC-PIC hybrid. The electric potential is calculated through a 7-point 3D stencil on the mesh nodes and solved with a Gauss-Seidel solver. It is validated through test cases of charged particles to demonstrate the accuracy and capabilities of the model. An ambipolar diffusion test case is compared to a neutral diffusion case and the electric field is shown to stabilize the diffusion rate. A steady state flow test case shows the simulation is able to stabilize and solve the electric potential for a plume-like scenario. It includes additional features to simplify further research including a comprehensive user manual, industry-standard version control, text file inputs, GUI control, and simple parallelism of the simulation. Compilation and execution are standardized to be simple and platform independent to allow longevity of the code base. Finally, the execution bottlenecks of linking particles to cells and particle moving were removed to reduce the simulation time by 95%.

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 field of Computational Fluid Dynamics (CFD) primarily involves the approximation of the Navier-Stokes equations. However, these equations are only valid when the flow is considered continuous such that molecular interactions are abundant and predictable. The Knudsen number, $Kn$, which is defined as the ratio of the flow's mean free path, $\lambda$, to some characteristic length, $L$, quantifies the continuity of any flow, and when this parameter is large enough, alternative methods must be employed to simulate gases. The Direct Simulation Monte Carlo (DSMC) method is one which simulates rarefied gas flows by directly simulating the particles that compose the flow and using probabilistic methods to determine their collisions and properties. This thesis discusses the development of a new DSMC simulation code, named SINATRA, which was written in object-oriented C++ and validated on Cartesian grids. The code demonstrates the ability to perform standard simulation code tasks which include reading-in a user-made input file, performing the specified simulation, and generating visualization files compatible with Tecplot 360\texttrademark, a commercial post-processing software. SINATRA strategically uses an octree data structure as a storage scheme for computational grid data and uses this a backbone for particle interactions. The discussed validation cases include comparisons of initial particle properties to theoretical data, convergence studies for the sampling of macroscopic properties, and validation of transport properties through natural diffusion and Couette flow simulations. The results show successful implementation of simple DSMC procedures, and a path for future development of the code is thoroughly discussed.

The main objective of this thesis is to study the fundamental behaviour of multi-component gas mixture flows in micro/nano-channels undergoing catalytic chemical reactions on the walls. This work is primarily focused on nano-scale reacting flows seen in related applications; especially, miniaturized energy sources such as micro-fuel cells and batteries. At these geometries, the order of the characteristic length is close to the mean free path of the flowing gas, making the flow highly rarefied. As a result, non-equilibrium conditions prevail even the bulk flow and therefore, continuum assumptions are not held anymore. Hence, discrete methods should be adopted to simulate molecular movements and interactions described by the Boltzmann equation. The Direct Simulation Monte Carlo (DSMC) method was employed for the present research due to its natural ability for simulating a broad range of rarefied gas flows, and its flexibility to incorporate surface chemical reactions. In the first step, fluid dynamics and the heat transfer of H₂/N₂ and H₂/N₂/CO₂ gas mixture slip flows in a plain micro-channel are simulated. The obtained results are compared to the corresponding data achieved from Navier-Stokes equations with slip/jump boundary conditions. Generally, very good agreements are observed between the two methods. It proves the ability of DSMC in replicating the fluid properties of multi-component gas mixtures even when high mass discrepancies exist among the species. Based on this comparison, the proper parameters are set for the prepared DSMC code, and the appropriate intermolecular collision model is identified. It is also found that stream variables should be calculated more accurately at flow boundaries in order to simulate the intense upstream diffusion emerging at low velocity flows frequently seen in micro/nano-applications. Therefore, in the second step, a novel pressure boundary condition is introduced for gas mixture flows by substituting the commonly used Maxwell velocity distribution with the Chapman-Enskog distribution function. It is shown that this new method yields better results for lower velocity and higher rarefaction level cases. In the last step, a new method is proposed for coupling the flow field simulated by DSMC and surface reactions modelled by the species conservation ODE system derived from the reaction mechanism. First, a lean H₂/air slip flow subjected to oxidation on platinum coated walls in a flat micro-channel 4μm in height is simulated as a verification test case. The results obtained are validated against the solutions of the Navier-Stokes equations with slip/jump boundary conditions and very good conformity is achieved. Next, several cases undergoing the same reaction with Reynolds numbers ranging from 0.2 to 3.6 and Knudsen numbers ranging from 0.025 to 0.375, are simulated using the verified code to investigate the effects of the channel height ranging from 0.5μm to 2μm , the inlet mass flow rate ranging from 5 kg/m².s to 25 kg/m².s, the inlet temperature ranging from 300K to 700K, the wall temperature ranging from 300K to 1000K, and the fuel/air equivalence ratio ranging from 0.28 to 1.5. Some of the findings are as follows: (1) increasing the surface temperature from 600K to 1000K and/or the inlet temperature from 300K to 700K results in negligible enhancement of the conversion rate, (2) the optimum value of the equivalence ratio is on the fuel lean side (around 0.5), (3) the efficiency of the reactor is higher for smaller channel heights, and (4) increasing the inlet mass flux elevates the reaction rate especially for the smaller channels; this effect is not linear and is more magnified for lower mass fluxes.

<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>

This study involves the modeling of small cold-gas (N2) thrusters nozzle and plume flows, their interactions with spacecraft surfaces and the induced pressure environment. These small cold-gas thrusters were used for pitch, yaw and roll control and were mounted on the bottom of the conical Environmental Monitor Payload (EMP) suborbital spacecraft. The pitch and yaw thrusters had 0.906 mm throat diameter and 4.826 mm exit diameter, while the roll thrusters had 1.6 mm throat diameter and 5.882 mm exit diameter. During thruster firing, at altitudes between 670 km and 1200 km, pressure measurements exhibited non-periodic pulses (Gatsonis et al., 1999). The pressure sensor was located inside the EMP and was connected to it's sidewall with a 0.1-m long, 0.022-m diameter tube and the pressure pulses appeared instantaneously with the firings for thrusters without a direct line-of-sight with the sensor entrance. Preliminary analysis showed that the plume of these small EMP thrusters undergoes transition from continuous to rarefied. Therefore, nozzle and plume simulations are performed using a combination of Navier-Stokes and Direct Simulation Monte Carlo codes. This study presents first a validation of the Navier-Stokes code Rampant used for the continuous EMP nozzle and plume simulations. The first Rampant validation example involves a two-dimensional axisymetric freejet expansion and is used to demonstrate the use of Bird's breakdown parameter. Results are compared favorably with those of Bird (1980) obtained through the method of characteristics. The second validation example involves three-dimensional plume simulations of a NASA thruster. This nitrogen nozzle has a throat diameter of 3.18 mm, an exit diameter of 31.8 mm, half-angle of 20 degrees, stagnation temperature of 699 K, stagnation pressure of 6,400 Pa. Simulation results are compared favorably with previous Navier-Stokes and Direct Simulation Monte Carlo numerical work. The third validation example involves three-dimensional simulations of Rothe's (1970) nozzle that has a throat diameter of 2.5 mm, an exit diameter of 20.3 mm, half-angle of 20 degrees, operating at stagnation temperature of 300 K and pressure of 1975 Pa. Numerical results also compared favorably to experimental data. The combined Navier-Stokes/DSMC approach and the EMP simulation results are presented and discussed. The continuous part of the EMP nozzle and plume flow is modeled using the three-dimensional Navier-Stokes Rampant code. The Navier-Stokes domain includes the geometry of the nozzle and the EMP base until transition of the continuous flow established by Bird's breakdown parameter. The rarefied part of the plume flow is modeled using the Direct Simulation Monte Carlo code DAC. Flowfield data obtained inside the breakdown surface from the Navier-Stokes simulation are used as inputs to the DSMC simulations. The DSMC domain includes the input surface and the EMP spacecraft geometry. The combined Navier-Stokes/DSMC simulations show the complex structure of the plume flow as it expands over the EMP surfaces. Plume reflection and backflow are demonstrated. The study also summarizes findings presented by Gatsonis et al. (2000), where the DSMC predictions at the entrance of the pressure sensor are used as inputs to a semi-analytical model to predict the pressure inside the sensor. It is shown that the pressure predictions for the pitch/yaw thrusters are close to the measurements. The plume of a pitch or yaw thruster reaches the pressure sensor after expanding on the EMP base. The pressure predicted for the roll thruster is larger that the measured. This is attributed to the uncertainty in the roll thruster location on the EMP base resulting, in the simulation, in a component of direct flow to the sensor.

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.

<p> The Virtual Super-resolution Optics with Reconfigurable Swarms (VISORS) mission  aims to produce high-resolution images of solar release sites in the solar corona using a  distributed telescope. The collected data will be used to investigate the existence of underlying  energy release mechanisms. The VISORS telescope is composed of two spacecraft flying in a  formation configuration. The optics spacecraft (OSC) hosts the optic system, while the detector  spacecraft (DSC) is located behind the OSC in alignment with the Sun and houses a detector.  The two modes of operation for the CubeSats are Science Operations Mode and Standby Mode.  In Science Operations Mode, the two spacecraft are at a close distance which may make the plume impingement an issue. The cold gas thruster propulsion systems in both the OSC and  DSC use R-236fa (HFC) refrigerant. The plume from the system is modeled using SPARTA  Direct Simulation Monte Carlo (DSMC) Simulator while the refrigerant itself is modeled using  an equivalent particle that closely matches viscosity and specific heat. This work aims to  investigate plume propagation for two different flow inputs. The DSMC simulations are  performed with the input parameters acquired using the isentropic relations and CFD simulations  of the 2D axisymmetric nozzle flow. Additionally, the DSMC results are compared to the  Boynton-Simons, Roberts-South, and Gerasimov analytical plume models. </p>

The inductively coupled plasma mass spectrometer (ICP-MS) has been used in laboratories for many years. The majority of the improvements to the instrument have been done empirically through trial and error. A few fluid models have been made, which have given a general description of the flow through the mass spectrometer interface. However, due to long mean free path effects and other factors, it is very difficult to simulate the flow details well enough to predict how changing the interface design will change the formation of the ion beam. Towards this end, Spencer et al. developed FENIX, a direct simulation Monte Carlo algorithm capable of modeling this transitional flow through the mass spectrometer interface, the transitional flow from disorganized plasma to focused ion beam. Their previous work describes how FENIX simulates the neutral ion flow. While understanding the argon flow is essential to understanding the ICP-MS, the true goal is to improve its analyte detection capabilities. In this work, we develop a model for adding analyte to FENIX and compare it to previously collected experimental data. We also calculate how much ambipolar fields, plasma sheaths, and electron-ion recombination affect the ion beam formation. We find that behind the sampling interface there is no evidence of turbulent mixing. The behavior of the analyte seems to be described simply by convection and diffusion. Also, ambipolar field effects are small and do not significantly affect ion beam formation between the sampler and skimmer cones. We also find that the plasma sheath that forms around the sampling cone does not significantly affect the analyte flow downstream from the skimmer. However, it does thermally insulate the electrons from the sampling cone, which reduces ion-electron recombination. We also develop a model for electron-ion recombination. By comparing it to experimental data, we find that significant amounts of electron-ion recombination occurs just downstream from the sampling interface.