Introduction to Molecular Dynamics Simulation of a Cement Paste Structure Including Single Walled Carbon Nanotubes

Molecular Dynamics Investigation of The Elastic Constants and Moduli of Single Walled Carbon Nanotubes

Determination of the mechanical properties of carbon nanotubes is an essential step in their applications from macroscopic composites to nano-electro-mechanical systems. In this paper we report the results of a series of molecular dynamics simulations carried out to predict the elastic constants, i.e. the elements of the stiffness tensor, and the elastic moduli, namely the Young’s and shear mod...

Molecular Dynamics of Nucleation Process of Single-Walled Carbon Nanotubes

Interaction between catalytic metals and carbon atoms on formation process of SWNTs are studied by the home-made multi-body potentials base on density functional theory calculations of small metal-carbon binary clusters. The Co cluster has a partially crystal structure where metal atoms are regularly allocated and embedded in the hexagonal carbon network. On the other hand, carbon atoms cover t...

Molecular Dynamics in Formation Process of Single-Walled Carbon Nanotubes

The mechanism in the nucleation and formation of single-walled carbon nanotubes (SWNTs) was investigated using molecular dynamics simulations. When initial state was chosen so that carbon and nickel atoms were randomly distributed in a simulation domain, the formation of random cage structure made up of carbon atoms, which had a few nickel atoms inside it, was observed at the time of 6 ns. The ...

Molecular photodesorption from single-walled carbon nanotubes

Electron Dynamics in Single-Walled Carbon Nanotubes

Electron Dynamics in Single-Walled Carbon Nanotubes