Role of Intermolecular Interactions in Assemblies of Nanocontainers Composed of Carbon Nanotubes and Magnetic Nanoparticles: A Molecular Dynamics Study

In this work we analyze the effects of the interactions between nanocontainers composed of carbon nanotubes and magnetic nanoparticles, studying the stability of the capped forms of the nanocontainers in intermolecular collisions, in water solution. The stability depends on the collision line between two nanocontainers and increases when the considered objects are filled with cisplatin molecules. It is found that at room temperature the capped forms are always stable and the intermolecular collisions do not lead to leakage of drug molecules. However, the estimated range of intermolecular interactions suggests that the current architecture of the nanocontainers is unstable in terms of colloidal stability. Further functionalization of nanotubes sidewalls is necessary in order to reduce strong hydrophobic interactions between nanocontainers. Studies of the interaction with external magnetic field revealed that assemblies of the nanocontainers undergo magnetically triggered uncapping. The release of cisplatin follows a simple one-dimensional diffusion mechanism at long times; at initial times and for high initial concentration of drug molecules the effect of dragging is observed, that is, the diffusion of cisplatin becomes apparently a nonactivated process.