carbon nanotubes are an important research direction in nano-science and nano-technology, and have aroused great interest in the research communities from the fields of physics, chemistry, and materials science. Due to their unique structure, stability, and remarkable electronic properties, carbon nanotubes have many functional application including electrical conductivity, luminescence, and optoelectronics. Nanoporous materials have applications in adsorption, separation and catalytic processes.
In this project an equilibration procedure is applied to the carbon nanotube. The procedure consists of alternating molecular dynamics trajectory calculations with Monte Carlo moves. The equilibrium process of the total energy of carbon nanotubes is investigated in order to check which way, MC steps followed by MD steps or the other way around, reaches equilibrium faster.I also explored how this is influenced by other properties such as the structure and the temperature of the tube.
1 Adler, A. Hashibon, N. Schreiber, A. Sorkin, S. Sorkin, G. Wagner (2002). Visualization of MD and MC Simulation for Atomistic Modeling. Computer Physics Communication, 147, 665-9.