DSM 3 - DSMC vs. MD and CFD in simulations of gas flows...

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11 DSMC vs. MD and CFD in simulations of gas flows Three alternative computational methodology for simulations of gas flows MD, Molecular dynamic simulations DSMC, Direct simulation Monte Carlo CFD, Computational fluid dynamics Low Moderate High Relative computational cost No limitations, usually, λ / L < 0.1 No limitations, usually, λ / L > 0.01 Less then 1 micrometer Typical flow length scale L Continuum near- equilibrium flows Transitional and free molecular non- equilibrium flows Dense gas flows, phase changes, complex molecules Where applied Dilute gas Dilute gas Dilute gas, dense gas, clusters, etc. Gas state Navier-Stokes equations Boltzmann kinetic equation Classical equations of motion for particles Theoretical model CFD DSMC MD L
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12 Stage I. Collisionless motion X n = ( r 1 n , V 1 n ,…, r N n , V N n ) X n X * For every molecule, its equations of motion are solved for a time step d r i / dt = V i , m i d V i / dt = f ei , i = 1, …, N r i ( t n )= r i
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DSM 3 - DSMC vs. MD and CFD in simulations of gas flows...

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