Abstract
Promising self-healing models enclosing styrene molecules into carbon nanotubes (CNTs) are proposed because of the unique hollow structure and predominant properties of CNTs. The nanotubes filled with healing agent are embedded in an epoxy matrix which contains catalyst particles capable of polymerizing the healing agent. When a micro crack forms in the matrix and ruptures the wall of single-wall nanotube (SWNT), the healing agent escapes from SWNT. The polymerization of healing agent is triggered once it contacts with the catalyst which is embedded in polymer matrix, and rebind the damaged site. Then the healing process is completed. One of the key points of this self-healing process is whether the healing agents can escape from the wall of SWNTs. In order to probe whether the feasibility of this system, models have been set up using molecular dynamics. The results of our simulations have shown that the healing agents can escape from the SWNTs in 5 ps, and the number of escaped styrene molecules depends on temperature and the density of the styrene molecules that filled into nanotube.