Molecular Simulation Study of Adsorption and Properties of Glycine in Carbon Nanotubes

Molecular Mechanics and Molecular dynamics have been performed to study the adsorption and the diffusion，and optimize the configuration and the energy of glycine molecules in carbon nanotubes. The results of the simulation indicate that the configuration of glycine has been changed，and those varieties will bring on the changes of the biological properties via molecular biology. Carbon nanotube shows relatively strong sorption for glycine molecules，and carbon nanotubes and glycine molecules will produce relatively strong interaction of π-π electrons. The motions between glycine molecules and carbon nanotubes will keep very synergistic status in order to make the system remaining in the state of optimal energy among the simulation.