Molecular Dynamics Simulation of Gas Mixture Flow in Nanochannel

Non-equilibrium molecular dynamic simulations have been carried out to study the Poiseuille flow of a mixture of gases in nanochannels. Results reveal that the chemical composition of these mixtures and their physical structures are not uniform. Hydrophilic particles were gradually absorbed by the channel wall as the proportion of hydrophilic particles decreased while the hydrophobic particles were mainly situated in the middle of the channel. At a proportion of 10% hydrophilic particles the gas mixture is solid-like adjacent to the wall. The distribution of velocity shows that the flow speeds up with an increase in hydrophobic particles and the slip velocity of gas mixtures changes gradually from negative to positive.