Couette flow of pentane in clay nanopores: Molecular dynamics simulation
Shear flow of n-pentane in slit nanopores between clay surfaces is investigated by molecular dynamics simulations. Pyrophyllite and hydrated Na-montmorillonite are considered as representative examples of hydrophobic and hydrophilic clay surfaces, respectively. The viscosity-density relations and slip lengths are calculated for both pentane-clay interfaces for different pore widths. The results show that the viscosity-density dependencies for n-pentane are not changed by the confinement in pores with sizes from 3 to 7 nm, compared to the bulk liquid. At the pyrophyllite-pentane interface the slip length is 0.29 nm on average for all studied densities and pore sizes. However, the slip length is negligible at the montmorillonite-pentane interface, likely due to the microscopic roughness of the interface between pentane and the adsorbed water layer. The orientation analysis shows some preference for pentane molecules ordering parallel to the wall surfaces, which is stronger in pyrophyllite pores compared to the montmorillonite, suggesting an influence of the details of fluid-wall interaction on the liquid structure in nanopores.