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

The variable sphere (VS) molecular model for the inverse power law (IPL) potential is combined with the statistical inelastic cross section (SICS) and Borgnakke-Larsen (BL) models and the transport coefficients are estimated using the Monte Carlo integration technique for Wang-Chang-Uhlenbeck (WCU) theory. The VS model with SICS (VS-SICS) and BL (VS-BL) models are applied to the simulation of the normal shock wave structure in a nitrogen gas using the direct simulation Monte Carlo (DSMC) method, and then compared with the results of VSS model combined with the SICS model (VSS-SICS) and BL model (VSS-BL). Structures of number density, rotational temperature profiles, and rotational energy distribution in the VS-SICS and VS-BL models shock wave agree well with those of the VSS-SICS and VSS-BL models. The VS model demonstrated applicability to the inelastic molecular collision model.

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.

Two particle-based methods, the established Direct Simulation Monte Carlo (DSMC) method and the novel Low Diffusion (LD) method, are compared in terms of accuracy and performance. While DSMC enables the physically accurate simulation of rarefied gas flows, LD enables the efficient simulation of dense flows under the continuum assumption. Both methods have been utilized to simulate the gas flow around a 70° blunted cone in a wide range of Knudsen numbers from 0.001 to 0.1, and are validated against existing experimental heat flux measurements. Additionally, flow field variables in front of the heat shield as well as surface properties are compared. Finally, the research towards a coupled application of both methods to enable the efficient and physically accurate simulation of flows with large density gradients is addressed.

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 °.

Predicted fluid transport properties are dictated by the assumed interaction-potential model between molecules. The direct simulation Monte Carlo (DSMC) method has been developed principally for those potentials that may be included efficiently in computational terms. In this paper nonisotropic scattering models are investigated for the Couette flow, with both shear stress and heat flux being calculated; the results are then compared to those predicted by the variable hard sphere (VHS) and the variable soft sphere (VSS) models. The same procedure is then repeated for a shock wave flow case. It is concluded that, even when extreme post-collision directionality is modeled, statistically similar results to VHS and VSS models are obtained if the total collision cross section and its variation with temperature are appropriately normalized. This demonstrates the important result that to achieve convergence with the measured transport properties of heat flux and viscosity, as well as with shock flow structures then highly precise molecular models are not required for DSMC. Conversely, the adoption of different scattering models, attempting to simulate specific features of the underlying physics of a collision, may not always be achieved using the DSMC method. Variation of the total cross section with temperature is a well-recognized phenomenon included in all successful models for molecular processes. Of itself, however, this variation does not determine the post-collision partners, rather it influences the rate at which processes can occur. As a result it is contributive to, rather than the determinant of, the physical outcome from a collision.

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 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

Two different approaches, the finite-difference method coupled with the discrete-ordinate method (FDDO), and the direct-simulation Monte Carlo (DSMC) method, are used in the analysis of the flow of a rarefied gas expanding through a two-dimensional nozzle and into a surrounding low-density environment. In the FDDO analysis, by employing the discrete-ordinate method, the Boltzmann equation simplified by a model collision integral is transformed to a set of partial differential equations which are continuous in physical space but are point functions in molecular velocity space. The set of partial differential equations are solved by means of a finite-difference approximation. In the DSMC analysis, the variable hard sphere model is used as a molecular model and the no time counter method is employed as a collision sampling technique. The results of both the FDDO and the DSMC methods show good agreement. The FDDO method requires less computational effort than the DSMC method by factors of 10 to 40 in CPU time, depending on the degree of rarefaction.

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.

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

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.

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.

The direct simulation Monte Carlo (DSMC) method is used to solve the three-dimensional nano-scale gas film lubrication problem between a gas bearing slider and a rotating disk, and this solution is compared to the numerical solution of the compressible Reynolds equations with the slip flow correction based on the linearized Boltzmann equation as presented by Fukui and Kaneko [molecular gas film lubrication (MGL) method] [ASME J. Tribol. 110, 253 (1988)]. In the DSMC method, hundreds of thousands of simulated particles are used and their three velocity components and three spatial coordinates are calculated and recorded by using a hard-sphere collision model. Two-dimensional pressure profiles are obtained across the film thickness direction. The results obtained from the two methods agree well with each other for Knudsen numbers as large as 35 which corresponds to a minimum spacing of 2 nm. The result for contact slider is also obtained by the DSMC simulation and presented in this paper.

Adaptive domain decomposition for unstructured meshes applied to the direct simulation monte carlo method

A direct simulation Monte Carlo (DSMC) method is implemented on graphical processing unit (GPU) architecture to simulate the deposition phenomena that occur on a glass panel during modern organic light emitting diodes (OLED) manufacturing processes with a huge number of simulated particles because a fully three-dimensional (3D) particle simulation is required to accurately predict deposition thickness and uniformity on the substrate in a low-pressure environment. To examine the accuracy and efficiency of the newly developed DSMC code running on GPU architecture, verification and validation tests were performed by solving several benchmarking problems. Under three conditions which have been applied in previous OLED deposition process test experiments, the new DSMC model successfully simulates the transport of organic material evaporated from the heated nozzle array and its deposition onto a glass panel inside a low-pressure chamber. The uniformity and normalized thickness between the DSMC and experimental results for the three test cases are then compared. The normalized thickness of the organic material deposited to the large glass panel calculated from the DSMC is found to have an error of less than 4%, and the uniformity values calculated from the absolute deposition thickness show good agreement with those obtained from experimental data in all test cases.