Molecular Dynamics Study of the Flagella Inside the Carbon Torus

Abstract

We propose a system that avoids the open ends of the nanotube, we used a device consisting of flagellum (FLA) inside a nanotorus (NT) formed by carbon atoms. The flagellum consists of a C20 nanosphere with fixed size of tail within the NT. The full system consists of a closed loop drive and static nanotubes and nanospheres not static with different sizes of flagella released inside the nanotube, with each simulation, allows the relaxation between (internal and external NT). The nanospheres result in a system that provides movement of Van der Waals. The simulations were done by well-known classic molecular dynamics with standard parameterization. We calculate thermodynamic properties of these devices as heat capacity and molar entropy variation. For this system were obtained properties such as: the speed of nanospheres plagued the efficiency of molecular motor versus time, the kinetic energy, potential energy and total energy in each of the simulations. In our calculations, this system has a number of carbon atoms ranging from (2721 until 2728) with up to almost 10 ps simulation. These facts can be useful for the construction of new molecular machines.