Validation and comparison between the low diffusion and DSMC method based on the 70° blunted cone test case

Molecular models for simulation of rarefied gas flows using direct simulation Monte Carlo method

The Boltzmann equation is the governing equation for rarefied gas dynamics, which is relevant to the aerodynamic design of rarefied hypersonic vehicles. Direct solution of the Boltzmann equation for realistic gas flows using either analytic or computational techniques is almost impossible. However, the Direct Simulation Monte Carlo (DSMC) method has been developed to provide realistic solutions for rarefied gas flows. Bird formally introduced this method hi 1969, and ever since several arguments have developed as to whether the DSMC method provides solutions of the Boltzmann equation. This paper demonstrates that the Boltzmann equation and the DSMC method have a common origin which rests on the fundamental tenets of kinetic theory. These fundamental tenets are mathematically condensed into the Boltzmann equation. On the other hand, the DSMC method is a numerical implementation of these same fundamental tenets. Thus, the Boltzmann equation and the DSMC method express the same idea but use a different language. The Boltzmann equation uses the language of mathematics whereas the DSMC method uses the language of physics. It is explained how both approaches are related and it is concluded that the DSMC method does indeed provide solutions of the Boltzmann equation. It is also shown that both approaches can be easily extended to a wider range of problems than the literature has recognised (such as to high-density gases and liquids). One important issue is how to set the range of the molecular potential used in deflection angle formulae. It is shown that, contrary to traditional expectations, within a macroscopic volume the range of the potential is always finite. Finally, the thorny issue of molecular chaos is examined and it is concluded that it is not as limiting as commonly feared.

Direct Simulation Monte Carlo (DSMC) is a widely used statistical numerical simulation method based on molecular motion. But in terms of the DSMC method. When we are simulating the gas flow at low speed, he molecular thermal motion speed is bigger than the macroscopic movement speed. If we want to get meaningful statistics, we need a great deal of sampling number. So the DSMC method is not suitable for simulation of gas flow at low speed. Jing Fan and Qing Shen come up with Information Preservation (IP) method. In this paper, on the basis of theoretical analysis, we improved Matlab codes for the DSMC calculation of Couette flow. We compared DSMC method with IP method in numerical simulation of micro scale one-component gas flow at low speed to validate feasibility and accuracy of IP in gas flaw at low speed.

The Direct Simulation Monte Carlo (DSMC) method was widely used to simulate low density gas flows with large Knudsen numbers. However, DSMC encounters limitations in the regime of lower Knudsen numbers (Kn<0.05). In such cases, approaches from classical computational fluid dynamics (CFD) relying on the continuum assumption are preferred, offering accurate solutions at acceptable computational costs. In experiments aimed at imaging aerosolized nanoparticles in vacuo a wide range of Knudsen numbers occur, which motivated the present study on the analysis of the advantages and drawbacks of DSMC and CFD simulations of rarefied flows in terms of accuracy and computational effort. Furthermore, the potential of hybrid methods is evaluated. For this purpose, DSMC and CFD simulations of the flow inside a convergent–divergent nozzle (internal expanding flow) and the flow around a conical body (external shock generating flow) were carried out. CFD simulations utilize the software OpenFOAM and the DSMC solution is obtained using the software SPARTA. The results of these simulation techniques are evaluated by comparing them with experimental data (1), evaluating the time-to-solution (2) and the energy consumption (3), and assessing the feasibility of hybrid CFD-DSMC approaches (4).

The Bhatnagar-Gross-Krook (BGK) model and its extensions (ellipsoidal statistical BGK, Shakhov BGK, and unified BGK) are used in particle-based fluid dynamics and compared with the Direct Simulation Monte Carlo (DSMC) method. To this end, different methods are investigated that allow efficient sampling of the Shakhov and the unified target distribution functions. As a consequence, particle simulations based on the Shakhov BGK and unified BGK models are possible in an efficient way. Furthermore, different energy conservation schemes are tested for the BGK models. It is shown that the choice of the energy conservation scheme has a major impact on the quality of the results for each model. The models are verified with a Couette flow problem at different Knudsen numbers and wall velocities. Furthermore, the models are compared with the DSMC results of a hypersonic flow around a 70° blunted cone. It is shown that the unified BGK model is able to reproduce rarefied gas phenomena. Furthermore, it is shown that the difference in the reproduction of the shock structure is not significant between the ellipsoidal statistical BGK and Shakhov BGK models for the flow around a 70° blunted cone and significantly depends on the energy conservation method. The choice of the energy conservation method is especially crucial for the Shakhov model whereas the ellipsoidal statistical BGK model is much more robust concerning the energy conservation scheme. Additionally, a computational time study is performed to show the efficiency of BGK-based simulations for low Knudsen number flows compared with DSMC.

The flow characteristics and heat transfer in micro couette flow were studied numerically using three methods: Burnett equations, direct simulation Monte Carlo (DSMC) method and information preservation (IP) method. The results of these three methods are compared to each other. Convergent solutions to the conventional Burnett equations with second order velocity-slip and temperature-jump boundary conditions were obtained on arbitrary fine numerical grids for all Knudsen numbers (Kn) up to the limit of the equations' validity. The non-dimensional wall shear stress and heat flux shows good agreement with DSMC results and are better than first order slip boundary condition. The velocity slip and temperature jump calculated from Burnett equations fit DSMC results well when Kn < 0.3 but departure at higher Kn number. The IP method shows an identical velocity distribution with DSMC at low speed, but costs much less time. Perfect agreement was achieved in the density, velocity, temperature and pressure distributions between the results of Burnett equations and IP method at Kn = 0.02 and 0.1. Burnett equations and IP method are better than Navier-Stokes equation and DSMC method, respectively, in the flow and heat transfer in MEMS or NEMS systems

Numerical simulations have been carried out to explore the expansion ratio effects on the hypersonic rarefied flow past a forward-facing step using the Direct Simulation Monte Carlo (DSMC) method. An open source solver named dsmcFoam has been used for this purpose. The solver has been validated with well-established results from the literature and good agreement is found among them. Simulations have been carried out for expansion ratios (ER) of 2,4,6,8,10 in the transition regime. The different flow field properties have been studied. The profiles have found to be influenced by the compressibility and rarefaction effects. Limiting case of ER=8 and above has no influence on the flow field properties.

Three-dimensional simulation of gas flow for predicting the pressure and velocity profiles inside a gas centrifuge machine using the DSMC method

Results of numerical simulations of high-altitude aerothermodynamics of the EXPERT reentry capsule along its descent trajectory are presented. Aerodynamic characteristics for different angles of attack and rolling of the capsule at altitude of 150 down to 20 km are studied. An engineering local bridging method is used in computations. The uncertainty of the engineering method in the transitional regime is determined by comparisons with results obtained by DSMC simulations. I. Introduction During disorbiting, the spacecraft experiences the influence of the atmosphere with significantly varying parameters. To estimate the aerodynamic loads and to predict the landing area, one should know, already at the stage of design, the coefficients of aerodynamic forces and moments of the spacecraft for varying temperature, density, flight velocity, and angles of attack and sideslip for numerous possible descent trajectories. Thousands of various variants have to be computed. At the beginning of descent, at high altitudes where the gas is strongly rarefied, numerical simulations do not involve many difficulties, because theoretical approaches have been developed for simple shapes and the Test Particle Monte Carlo method can be readily used for more complicated shapes. On the other hand, various engineering approaches have been developed for calculating aerodynamic characteristics of various bodies at the final segment of the descent trajectory, in the continuum regime, which are fairly effective. The main problem is the analysis of spacecraft aerodynamics in the transitional regimes between the free-molecular and continuum regimes. The Navier-Stokes equations yield, strictly speaking, incorrect results in the transitional regime and require special modifications for taking into account flow slipping. The Direct Simulation Monte Carlo (DSMC) method provides rather accurate values of aerodynamic characteristics with allowance for physical and chemical processes but requires large amounts of computer memory and performance. Application of the software based on the DSMC method is unreasonably expensive at the initial stage of spacecraft design and trajectory analysis. A possible solution of this problem is the approximate engineering methods. These methods allow calculating aerodynamic characteristics of bodies of arbitrary geometry for multiple variants of free-stream parameters within a reasonable time and then to refine the results at the most important segments of the flight trajectory by the DSMC method. The use of fast approximate engineering methods is the most acceptable approach to solving problems of spacecraft aerodynamics at the stage of conceptual design. The present paper describes the computations of aerodynamics of the EXPERT capsule by an engineering local bridging method at altitudes of 150 down to 20 km with flow parameters corresponding to the expected descent trajectory. The results in the transitional regime are refined by the DSMC method. The errors of the engineering method are studied in detail, and the contribution of various elements of the EXPERT capsule to aerodynamic characteristics is analyzed. II. EXPERT geometry The KHEOPS configuration (Fig. 1) is a blunted pyramidal shape featuring four flaps. The computational model was constructed by the RuSat software system. The total number of panels is approximately 36 thousand. The nose is made in the form of an ellipse with a misalignment of 0.9165. The local radius of the nose part is 0.6 m. The ellipse-cone junction is described by a clothoid. The conical body has a cone angle of 12.5°. The cone is truncated by planes at an angle of 8.35° to the axis of symmetry. Four control flaps are deflected by 20 °.

A hybrid particle scheme, which is based on the direct simulation Monte Carlo (DSMC) method and incorporates a low diffusion particle method for continuum flow simulation, is extended for improved efficiency and wider applicability. The hybrid scheme is intended for simulation of gas flows involving a wide range of Knudsen number regimes, where strong coupling is desired between calculations in rarefied and continuum flowfield regions. A series of modifications are presented for cell-based numerical weight and time step adaptation, diffusive transport of nonequilibrium internal energy modes, and decreased sensitivity to DSMC cell size. Proposed modifications are employed in a hybrid simulation of a Mach 20 flow around a cylinder with a global Knudsen number of 0.002, for which a factor of 2.6 efficiency increase relative to full DSMC computation is demonstrated. I. Introduction n a variety of gas flow problems, portions of the flowfield exhibit large translational nonequilibrium effects and require relatively expensive simulation techniques based on the Boltzmann equation, while other regions are within low Knudsen number (Kn) continuum flow regimes and can be prohibitively expensive to simulate using such Boltzmann equation techniques. These “multiscale” flow problems include flows around atmospheric entry vehicles and hypersonic aircraft, where local Kn values based on gradient length scales may be very small through much of the flowfield but become large within shock, forebody boundary layer and wake regions. Other examples include rocket exhaust plumes and fuel venting flows at high altitude, where the mean free path may differ by several orders of magnitude between nearfield and farfield regions. A. Simulation Methods for Multiscale Gas Flows Accurate simulations may be performed for some of these flows using a two step, one-way coupled approach. 1-3 In this type of approach, continuum and rarefied regions are considered independently and different simulation techniques are applied in each region. In general, however, effects of two-way coupling between rarefied and continuum regions must be considered, and a single simulation employing a coupled hybrid algorithm is required. In one popular type of hybrid algorithm, a computational fluid dynamics (CFD) technique based on the Navier-Stokes equations is used in low-Kn continuum regions, the direct simulation Monte Carlo (DSMC) method is employed in rarefied regions, and additional procedures are used for evaluation of continuum breakdown and two-way information transfer between CFD and DSMC calculations.

Summary In unconventional reservoirs, as the effective pore size becomes close to the mean free path of gas molecules, gas transport behavior begins to deviate from Darcy’s law. The objective of this study is to explore the similarities of gas flows in nanochannels and core samples as well as those simulated by direct simulation BGK (DSBGK). a particle-based method that solves the Bhatnagar-Gross-Krook (BGK) equation. Due to fabrication difficulties, previous work on gas flow experiments in nanochannels is very limited. In this work, steady-state gas flow was measured in reactive-ion etched nanochannels on a silicon wafer, which have a controlled channel size. A core-flooding apparatus was used to perform steady-state gas flow measurements on carbonate and shale samples. Klinkenberg permeability was obtained under varying pore pressures but constant temperature and effective stress. Same gas was used in nanofluidic and rock experiments, making them directly comparable. Results from both experiments were then compared to gas flow simulations by DSBGK method carried out on several independently constructed geometry models. DSBGK uses hundreds of millions of simulated molecules to approximate gas flow inside the pore space. The intermolecular collisions were handled by directly integrating the BGK equation along each molecule’s trajectory, rather than through a sampling scheme like that in the direct simulation Monte-Carlo (DSMC) method. Consequently, the stochastic noise is significantly reduced, and simulation of nano-scale gas flows in complex geometries becomes computationally affordable. The Klinkenberg factors obtained from these independent studies varied across three orders of magnitude, yet they all appear to collapse on a single scaling relation where the Klinkenberg factor in the slip flow regime is inversely proportional to the square root of intrinsic permeability over porosity. Our correlation could also fit the data in the literature, which were often obtained using nitrogen, after correcting for temperature and gas properties. This study contributes to rock characterization, well testing analysis as well as the understanding of rarefied gas transport in porous media.

The macroscopic chemistry method for modelling non-equilibrium reacting gas flows with the direct simulation Monte Carlo (DSMC) method is developed and tested. In the macroscopic method, the calculation of chemical reactions is decoupled from the DSMC collision routine. The number of reaction events that must be performed in a cell is calculated with macroscopic rate expressions. These expressions use local macroscopic information such as kinetic temperatures and density. The macroscopic method is applied to a symmetrical diatomic gas. For each dissociation event, a single diatom is selected with a probability based on internal energy and is dissociated into two atoms. For each recombination event, two atoms are selected at random and replaced by a single diatom. To account for the dissociation energy, the thermal energies of all particles in the cell are adjusted. The macroscopic method differs from conventional collision-based DSMC chemistry procedures, where reactions are performed as an integral part of the collision routine. The most important advantage offered by the macroscopic method is that it can utilise reaction rates that are any function of the macroscopic flow conditions. It therefore allows DSMC chemistry calculations to be performed using rate expressions for which no conventional chemistry model may exist. Given the accuracy and flexibility of the macroscopic method, it has significant potential for modelling reacting non-equilibrium gas flows. The macroscopic method is tested by performing DSMC calculations and comparing the results to those obtained using conventional DSMC chemistry models and experimental data. The macroscopic method gives density profiles in good agreement with experimental data in the chemical relaxation region downstream of a strong shock. Within the shock where strongly non-equilibrium conditions prevail, the macroscopic method provides good agreement with a conventional chemistry model. For the flow over a blunt axisymmetric cylinder, which also exhibits strongly non-equilibrium conditions, the macroscopic method also gives reasonable agreement with conventional chemistry models. The ability of the macroscopic method to utilise any rate expression is demonstrated by using a two-temperature rate model that accounts for dissociation-vibration coupling effects that are important in non-equilibrium reacting flows. Relative to the case without dissociation-vibration coupling, the macroscopic method with the two-temperature model gives reduced dissociation rates in vibrationally cold flows, as expected. Also, for the blunt cylinder flow, the two-temperature model gives reduced surface heat fluxes, as expected. The macroscopic method is also tested with a number density dependent form of the equilibrium constant. For zero-dimensional chemical relaxation, the resulting relaxation histories are in good agreement with those provided by an exact Runge-Kutta solution of the relaxation behaviour. Reviews of basic DSMC procedures and conventional DSMC chemistry models are also given. A method for obtaining the variable hard sphere parameters for collisions between particles of different species is given. Borgnakke-Larsen schemes for modelling internal energy exchange are examined in detail. Both continuous rotational and quantised vibrational energy modes are considered. Detailed derivations of viscosity and collision rate expressions for the generalised hard sphere model of Hassan and Hash [Phys. Fluids 5, 738 (1993)] and the modified version of Macrossan and Lilley [J. Thermophys. Heat Transfer 17, 289 (2003)] are also given.

Abstract. Numerical simulations using the Direct Simulation Monte Carlo (DSMC) method are known to be useful for analyses of aerodynamic effects on in-situ rocket measurements in the lower thermosphere, but the DSMC analysis of a spin modulation caused by an asymmetric flow around the rocket spin axis has been restricted to the two-dimensional and axially symmetric simulations in actual sounding rocket experiments. This study provides a quantitative analysis of the spin modulation using a three-dimensional (3-D) simulation of the asymmetric flow with the DSMC method. Clear spin modulations in the lower thermospheric N2 density measurement by a rocket-borne instrument are simulated using the rocket attitude and velocity, the simplified payload structure, and the approximated atmospheric conditions. Comparison between the observed and simulated spin modulations show a very good agreement within 5% at around 100km. The results of the simulation are used to correct the spin modulations and derive the absolute densities in the background atmosphere.

This paper describes the basic study of the simulation of chemical vapor deposition (CVD) step coverage that is used to estimate the deposition of thin films in LSI production. Given the trend toward extremely high density in the semiconductor manufacturing process, such as that of LSIs, the deposition process of silicon thin film on the circuit pattern needs to be accurate. To optimize the deposition of thin film around the trench of the order of less than a micron, computer simulations of the step coverage and of the film growth rate in the process are very important. In this simulation reported in this paper, the thin film deposition process, whose reaction is modeled as silicon from silane (SiH4) and silylene (SiH2), is solved using the direct simulation Monte Carlo (DSMC) method. The DSMC method is usually adopted in this case, but, since 1) this method solves the Boltzmann equation with a huge amount of molecular collisions and free motions and 2) sticking probability of molecules is of the order of 10-5 [1], even a high performance computer needs much time for this calculation. Although the performance of supercomputers and other types of computers is improving, the DSMC method as conventionally applied seems to be reaching its limit in terms of practicality.

Rarefied gas flow over a backward-facing step (BFS) is often encountered in separating flows prevalent in aerodynamic flows, engine flows, condensers, space vehicles, heat transfer systems, and microflows. Direct Simulation Monte Carlo (DSMC) is a powerful tool to investigate such flows. The purpose of this research is to assess the impact of Mach number and wall temperature on the flow and surface properties in the transitional flow regime. The Mach numbers considered are 5, 10, 25, 30, and the ratio of the temperature of the wall to that of freestream considered are 1, 2, 4, 8. The Reynolds number for the cases studied is 8.6, 17.2, 43, and 51.7, respectively. Typically the flow properties near the wall are found to increase with both Mach number and wall temperature owing to compressibility and viscous dissipation effects. The variation in flow properties is more sensitive to Mach number than the wall temperature. The surface properties are found to decrease with Mach number and increase with wall temperature. Moreover, in the wake of the step, the vortex’s recirculation length is reasonably independent of both free stream Mach number and wall temperature, whereas it decreases with Knudsen number.