Theoretical Thermodynamics Study of Polyamidoamine Deposited Around a Nanotube as Motor Controlled by Light and Under Temperature Effect.

We simulated a system like a Polyamidoamine (PAMAM) deposited on open carbon nanotube. We used five first generation PAMAM. The initial position of PAMAM is out of CN symmetry position. It permits the PAMAM to relax around the nanotube due to van der Waals force. After that, we have analyzed the thermal effects on behavior of 4G PAMAM. We performed computational simulation using classical molecular dynamics with standard parameterization. The thermodynamics properties of this device as molar specific heat and molar entropy variation were calculated. The CN has 690 carbon atoms with up to almost 0.1 ns of simulation.

Molecular dynamics study of the flagella inside the carbon torus.

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.