Pressure-driven flow behavior of small molecules through a carbon nanotube

In this research, the flow behavior of ring and chain molecules through a carbon nanotube (CNT) driven by pressure has been investigated using molecular dynamics (MD) simulations. We have examined the distribution of fluid molecules and the flow process confined in the CNT. We also calculated the radial count profiles, the axial density distributions, molecular conformation and fluid flux. Our results revealed that a sudden pressure applied on fluid molecules will lead to inrush of fluid inside nanoscale channels. The fluid molecules confined in the CNT formed an interfacial layer near the CNT inner surface. That of toluene system is closer to the CNT wall than heptane system. The results also indicated that plane of toluene molecules in interfacial layer is parallel to the CNT wall. The distributions of the others are disordered. The heptane molecules formed four cylindrical layers inside the CNT. The molecules in interfacial layer are parallel to the CNT wall.