Molecular Characterization Simulation and Analysis of Carbon Nanotubes (CNTs) by Energy-equivalent method

Since large companies are working in nanotechnology field and the competition in the field of new products is intense; and in market competition, the final cost of production is the major factor in its success, so presentation a suitable model for behavior of carbon nanotubes with an acceptable precision with economic justification is very important. In general, there are two perspectives to study the behavior of carbon nanotubes, molecular dynamics and continuous media. Although high precision of Molecular dynamics, this method has high computational cost and is limited to small models. So, other model with lower computational volume and ability of larger model simulation with more precision has been extended more. Before the analysis of molecular dynamics and interactions between atoms, some models such as continuum media, truss, spring, space frame had been introduced for nanotubes simulation. Because of consumption for simplification for usage, they cannot cover the carbon network behavior in carbon nanotubes. In this paper, we used the force field coefficient between atoms, tension and potential energy for simulation the intra-atoms force behavior and analyze the CNT behavior in some aspects. The simulated models have been used for evaluation the mechanical characteristics of SWCNTs. In this paper we used the energy-equivalent method and tension energy of SWCNTs and elastic planner characteristics for CNTs are evaluated for two armchair and zigzag conformer in axial and media directions

Keywords:

carbon nanotube , mechanical characteristics , continuum media , equivalent-energy , single wall graphite sheet