Combining molecular dynamics simulation and transition state theory to evaluate solid-liquid interfacial friction in carbon nanotube membranes

Abstract

A molecular dynamics (MD) methodology based on Eyring theory of reaction rates is proposed for investigating solid-liquid interfacial properties crucial to the development of many nanotechnology applications. The method involves the calculation of activation energy required for the flow process directly from the MD trajectory information. We have applied this methodology to study the behavior of water in hydrophobic confinement in carbon nanotubes (CNTs) and also between graphene sheets. In the case of confined water molecules in CNTs and between graphene sheets the degree of confinement and curvature effects were found to have more influence on the solid-liquid interfacial friction, with almost negligible friction below a certain characteristic dimension in both the cases. This behavior of confined and unconfined water molecules is explained on the basis of molecular interactions and subsequent changes in the activation energy. Analysis based on this method also revealed that a finite amount of friction does exist at the channel entry and exit region. This could limit the flow of liquid molecules through the nanochannels and hence needs to be taken into account in the design of nanofluidic devices.