Investigating the atomic behavior of carbon nanotubes as nanopumps

Abstract

In this study, we utilized molecular dynamics (MD) simulations to investigate the nano pumping process of Carbon Nanotube (CNT) in an aqueous environment. In this research, an attempt has been made to investigate and analyze the pumping process of fullerene C20 and water molecules through a carbon nanotube that is externally stimulated by two oscillators. It should be noted that this nano pump is completely immersed in an aqueous environment and the inside and outside of the carbon nanotube is filled with water molecules. To simulate the aqueous environment with NaCl impurities and carbon structures, we employed the Universal Force Field and Tersoff interatomic potentials, respectively. The stability of the simulated structures was demonstrated through an equilibrium process, which was a result of the appropriate settings in our MD simulations. To describe the CNT nano pumping process, we analyzed the velocity and translational/rotational components of C20 kinetic energy over time steps. By decreasing the water impurity concentration from 0.50 to 0.075 mol/l, the nano pumping time varied from 10.98 to 10.11 ps, respectively. Additionally, optimization of the atomic wave producing in the nano pumping process led to a further decrease in pumping time to 10.01 ps. Finally, a 2.86% variation in calculated results was observed by changing the water MD simulation model from SPC to TIP4P.