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    Phys527 Final Presentation Tong Zhu

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    Bala Murugan
    This document describes a simplified two-dimensional Direct Simulation Monte Carlo (DSMC) model for simulating dilute gas flows. Key aspects of the model include decoupling particle movement and collisions, using hard sphere collision models, and selecting collision pairs using an acceptance-rejection method. Preliminary results show the DSMC model properly thermalizes the system by comparing velocity histograms to molecular dynamics simulations. Further optimization of model parameters like the number of collisions per time step is needed. Future work will involve dividing the domain into cells to improve collision pair selection and parameter estimation.

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    Phys527 Final Presentation Tong Zhu

    Uploaded by

    Bala Murugan
    27 views16 pages
    This document describes a simplified two-dimensional Direct Simulation Monte Carlo (DSMC) model for simulating dilute gas flows. Key aspects of the model include decoupling particle movement and collisions, using hard sphere collision models, and selecting collision pairs using an acceptance-rejection method. Preliminary results show the DSMC model properly thermalizes the system by comparing velocity histograms to molecular dynamics simulations. Further optimization of model parameters like the number of collisions per time step is needed. Future work will involve dividing the domain into cells to improve collision pair selection and parameter estimation.

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    This document describes a simplified two-dimensional Direct Simulation Monte Carlo (DSMC) model for simulating dilute gas flows. Key aspects of the model include decoupling particle movement and collisions, using hard sphere collision models, and selecting collision pairs using an acceptance-rejection method. Preliminary results show the DSMC model properly thermalizes the system by comparing velocity histograms to molecular dynamics simulations. Further optimization of model parameters like the number of collisions per time step is needed. Future work will involve dividing the domain into cells to improve collision pair selection and parameter estimation.

    Copyright:

    Attribution Non-Commercial (BY-NC)
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    27 views16 pages

    Phys527 Final Presentation Tong Zhu

    Uploaded by

    Bala Murugan
    This document describes a simplified two-dimensional Direct Simulation Monte Carlo (DSMC) model for simulating dilute gas flows. Key aspects of the model include decoupling particle movement and collisions, using hard sphere collision models, and selecting collision pairs using an acceptance-rejection method. Preliminary results show the DSMC model properly thermalizes the system by comparing velocity histograms to molecular dynamics simulations. Further optimization of model parameters like the number of collisions per time step is needed. Future work will involve dividing the domain into cells to improve collision pair selection and parameter estimation.

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    A Simplied Two-dimensional DSMC Model

    Phys.527 Final Project


    Tong Zhu

    A Simplied Two-dimensional DSMC Model p. 1/16

    Direct simulation Monte Carlo of Gas Flows

    Monte Carlo method is a generic numerical method for a variety of mathematical problems based on computer generation of random numbers. Direct simulation Monte Carlo (DSMC) method is the Monte Carlo method for simulation of dilute gas ows on molecular level, i.e. on the level of individual molecules.

    A Simplied Two-dimensional DSMC Model p. 2/16

    Dilute Gas

    Dilute gas is a gas where the density parameter (volume fraction) is small (1) = nd3 1

    n is the numerical concentration of gas molecule, d is the diameter of gas molecules. In dilute gas, only binary collisions between gas molecules are important. In Earth atmosphere, air can be considered as a dilute gas at any altitude, e.g. on the Earth surface, = 1.4 103 .

    A Simplied Two-dimensional DSMC Model p. 3/16

    Application of DSMC Simulations.

    Figure 1: Application of DSMC Simulations.


    A Simplied Two-dimensional DSMC Model p. 4/16

    (1) Decoupling of movement and collision


    This model is developed from the Molecular Dynamics model in Chapter 8, Sec.6 of our textbook. There are several major differences between DSMC and MD methods. In this simplied model, the following major features are implemented: The movement and collision of particles are decoupled by carefully selecting the time step dt (Instead of a real-time" interaction via the Lennard-Jones potential.) All the particles move with constant velocity for the duration of t t + dt and at the end of the time step, we select collision pairs and perform collisions which update their velocities using Monte Carlo method.
    A Simplied Two-dimensional DSMC Model p. 5/16

    Two-dimensional DSMC Model (2) Collision models

    There are various collision models, Hard sphere(HS), Variable Hard Sphere(VHS) and Variable Soft Sphere(VSS) models are among the most popular ones. HS model is used here in which particles are considered to be solid balls of xed radius. In a binary collision of the ith and j th particle, the collision cross-section can be obtained as: 2 ( r + r ) in which ri and rj are the radii T = i j 4 of the two particles.

    A Simplied Two-dimensional DSMC Model p. 6/16

    Two-dimensional DSMC Model (3) Selection of collision pairs

    The collision pairs are selected using the Acceptance-rejection method. We calculate this value: (T cr ) for each pair of particles and accept the pair for collision when (2) T cr RN D < (T cr )max

    is satised. cr the relative velocity (magnitude) of a pair of particles; RN D is a computer-generated random number.

    A Simplied Two-dimensional DSMC Model p. 7/16

    (4) Choice of computational parameters


    There are several parameters that are essential to the validity of DSMC calculation:

    dt The selection of a time-step that is less than the mean collision time (The mean time between collisions for a particle) is of primary importance. Mean free path The mean distance traveled by a particle before it collides with another 1) pairs are tested for particle. Not all N (N 2 collision, but only those within the mean free path as we are considering collisions within the mean collision time. (This is important for a Direct Simulation"!)
    A Simplied Two-dimensional DSMC Model p. 8/16

    Preliminary Simulation Results (1)


    A comparison between the DSMC and MD methods is performed on the system of 8 8 particles in the box of size 20 15. The system is regarded as dilute gas with the density parameter = 0.30. (Parameters of the DSMC method remains to be optimized.)

    First, Fig. 2 shows the visualization of the particle motions of the DSMC and MD methods and we can see that the DSMC methods does not have a non-zero minimum distance between two particles, which is the result of decoupled movement and collision of particles. If we are to follow the trajectory of a particle, we can see the randomness of its movement due to the collisions selected by Monte Carlo methods.
    A Simplied Two-dimensional DSMC Model p. 9/16

    Preliminary Simulation Results (1)

    Figure 2: Comparison between the DSMC and MD methods.


    A Simplied Two-dimensional DSMC Model p. 10/16

    Preliminary Simulation Results (2)

    Second, Fig. 3 shows the comparison of Vx histograms between the DSMC and MD methods and we can see that they essentially agree with each other for this simulation condition, which suggests that the current DSMC method thermalizes the system properly.

    A Simplied Two-dimensional DSMC Model p. 11/16

    Preliminary Simulation Results (2)


    0.012 DSMC MD 0.01

    Probability

    0.008

    0.006

    0.004

    0.002

    -2

    Vx

    Figure 3: Comparison of Vx histograms.


    A Simplied Two-dimensional DSMC Model p. 12/16

    Discussion
    Here we are studying the effect of Ncoll number of collisions to perform within each time step dt. Fig. 4 shows the comparison among Ncoll =1, Ncoll =10 and Ncoll =100 for the DSMC method. We can see that there is some difference in the probability distribution of Vx and we need to be careful in the selection of Ncoll .

    A Simplied Two-dimensional DSMC Model p. 13/16

    Discussion

    Figure 4: The effect of Ncoll number of collisions within each time step dt.

    A Simplied Two-dimensional DSMC Model p. 14/16

    Future work
    In the book Molecular Gas Dynamics and the Direct Simulation of Gas Flows (by G.A.Bird), more advanced discussions of DSMC methods are presented and can be used to accurately simulate the system of dilute gas. Future work will include a standard way to divide the computation domain into cells of approximately the size of mean free path which has the following merits: Enabling more efcient selection of collision pairs. Enabling a better estimation of number of collisions Ncoll to perform based on the cell size and particle number density.
    A Simplied Two-dimensional DSMC Model p. 15/16

    Thank you!

    A Simplied Two-dimensional DSMC Model p. 16/16

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