Investigation of detonation of glycidyl tri azolium Methyl nitrate as a new energetic polymer in propellant rockets with molecular dynamic simulation

Nowadays, investigating and researching on energetic polymers in order to increase mechanical, thermodynamic, and detonational properties of them have been highly regarded. One of these energetic polymers is GAP. In this paper, molecular dynamics simulation has been used to compare the properties of GAP and GTP energetic polymers. GTP, in principle is the modified form of GAP, in which functional group of triazolium methyl nitrate has been added instead of azide. The mechanical properties of GAP is a challenging topic in the field of energetic materials. Due to the attributes of the 3 azoliom methyl nitrate ring, the mechanical and thermodynamic properties of GTP are expected to be higher than GAP. The results obtained by molecular dynamics simulation showed that GTP is a stable material and its mechanical properties such as Young, and shear modulus compared to GTP have been decreased 27% and 32% respectively, and bulk modulus, Poisson coefficient, and K/G ratio compared to GTPhave been increased 17%, 42%, and 71% respectively. It was also found that the detonation speed, detonation pressure, and oxygen balance of energetic polymer compared to GAP, have been increased 5%, 14%, and 21% respectively. As a result, usage of GTP will increase as a modified GAP material in applications such as clean and chlorine-free propellants for the solid propellant rockets and also safety systems of automobiles.