Effect of roughness geometry and temperature on adsorption of argon flow in Nanochannels: A molecular dynamics approach

Nanochannels have surface roughness due to their non-ideal surfaces. These roughnesses on the surface of nanochannels have an important effect on the flow behavior of argon atoms. This study examined the argon flow in nanochannels under various roughness geometries via molecular dynamics simulation. Also, the researchers investigated the adsorption rate, density, and diffusion of argon atoms under different temperatures and height roughness in nanochannels. The results showed that nanochannels with cylindrical roughness exhibit higher levels of interaction energy (adsorption) (−149 kcal/mol) and density (144 g/cm³) compared to nanochannels with square and conical roughness. Furthermore, as the height roughness of the nanochannels is increased (11 to 20 A˚ ), the amount of adsorption (interaction energy) and density rise as well. By comparing the MSD (mean square displacement) diagram of nanochannels, the nanochannels with the highest diffusion of argon atoms have cone roughness in contrast to square and cylinder nanochannel roughness.

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