Abstract
Molecular dynamics (MD) simulation results for the adsorption process of chitosan oligomer on a carbon nanotube (CNT) are presented. An ab initio DFT calculation is performed to obtain the optimal geometric parameters and charge distribution in chitosan. Then by means of classic molecular dynamics the binding energy of a chitosan molecule with CNT calculated. It is found that the character of the interaction between a chitosan molecule and CNT is non-specific.
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