Investigation of non-covalent association of single-walled carbon nanotube with amylose by molecular dynamics simulation

Functionalization of carbon nanotubes (CNTs) with the assistance of biological molecules remarkably improves the solubility of nanotubes in aqueous or organic environment and, thus, facilitates the development of novel biotechnology, biomedicine and bioengineering. In the present study, molecular dynamics (MD) simulations are performed on the complex amylose-nanotube system to study the mode of interaction between the initially separated amylose and SWNT fragments, which can be either wrapping or encapsulation. It has been found that the van der Waals force is dominant and it always plays an important role in promoting non-covalent association. The influence of the size of nanotube on MD simulation is also studied. Our study illustrates that amylose molecules can be used to bind with nanotubes and, thus, favor non-covalent functionalization of carbon nanotubes.