Molecular Dynamics Simulation of Smooth and Rough NanoChannels using Short Range Attractive Potential

Abstract

Molecular dynamics simulation is used to investigate the surface roughness effects on velocity driven flows through smooth and rough nanochannels. The short-range attractive “SHRAT” potential is used to model the interactions between particles. Effects of initial density number and fluid-solid particle interaction strength on flow characteristics in smooth channels were studied and corresponding distribution of density, velocity and pressure were plotted across the channel. The effect of roughness parameters “size and depth” on flow field were also investigated. Results showed that flow characteristics in Nano-channels are dependent on solid-fluid interaction as well as the channel geometry. Moreover, the Nano-channel flow is significantly disturbed by the roughness of solid wall and high density and pressure build up were observed in the rough region of the solid wall. Such density and pressure build up can have effects on the performance of some nano-device applications like the reverse osmosis and nano-filtration as well as heat sinks.