title: The dissociation of nitramide and methylnitramine when confined inside armchair single-walled carbon nanotubes.
abstract: Chemical reactivity and molecular structure of energetic materials may be significantly changed when they are confined inside carbon nanotubes (CNTs). The ONIOM calculations were carried out to investigate the molecular structures and the N-N bond decomposition of nitramide (NA) and methylnitramine (MNA) confined inside armchair single-walled CNTs with different diameter. Results showed that confinement in CNT(6, 6) and CNT(7, 7) had no evident influence on the structure of NA and MNA. However, the structures of NA and MNA within CNT(5, 5) were altered significantly with respect to the structures of the isolated NA and MNA. Compared with NA, MNA showed stronger interaction with these CNTs studied. By analyzing the potential energy curve along the N-N bond, we found that the energy barriers of the N-N bond decomposition for the NA and MNA are decreased by 11.6 and 10.8 kcal/mol, respectively, due to the confinement of CNT(5, 5). Confinement in CNT(6, 6) resulted in a slight decrease in the activation energy. Confinement in CNT(7, 7) did not affect the thermal decomposition of NA and MNA. We conclude that the N-N bond dissociation of NA and MNA can be promoted by confinement in a CNT with small diameter.
authors.affiliation: Key Laboratory of Green Processing and Functional Textiles of New Textile Materials (Wuhan Textile University), Ministry of Education, Luxiang, Wuhan 430073, P.R. China.
authors.forename: Luoxin
authors.initials: L
authors.lastname: Wang
authors.forename: Hantao
authors.initials: H
authors.lastname: Zou
authors.forename: Changhai
authors.initials: C
authors.lastname: Yi
authors.forename: Jie
authors.initials: J
authors.lastname: Xu
authors.forename: Weilin
authors.initials: W
authors.lastname: Xu
mesh_terms: D000577:Amides / Q000737:chemistry*; D000588:Amines / Q000737:chemistry*; D003198:Computer Simulation; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D013499:Surface Properties
chemical_list: D000577:Amides; D000588:Amines; D046911:Macromolecular Substances; D037742:Nanotubes, Carbon