Modeling of the acetylene flow in a nanochannel

A hybrid model (combining the molecular dynamics and Monte Carlo methods) for computing the gas flow in a cylindrical channel with allowance for heat exchange between the gas molecules with the surface and adsorption of molecules on the channel surface is developed and improved. Two variants of the channel flow are considered: the flow in which the total number of molecules in the system remains unchanged in time and the flow with simulation of an infinite volume of vessels or a vessel with a constant pressure. Three variants of molecule interaction with the wall are analyzed: 1) the molecule experiences elastic scattering with a probability $W_E$; 2) inelastic scattering (scattering with energy exchange) occurs with a probability $W_T$; 3) deposition (adsorption) of the molecule onto the solid surface occurs with a probability $W_A$. The sum of the probabilities if equal to unity. It is found that the allowance for adsorption exerts a significant effect on the velocity of the center of mass of molecules and on the density of the flux of molecules in computational volumes.