Molecular dynamics simulation of interaction between GAP grafted hydantoin and solid oxidizers in for GAP propellant

Model systems of GAP/RDX, HMX, AP and GAP_PDMH/RDX, HMX, AP were established in order to explore the degree of interaction and essence of between bonding agent and solid fillers. In the software of molecular dynamics materials studio, the interaction energetic and radial distribution functions of all systems were calculated by molecular dynamics simulation. The results showed that the interactions of the above systems were Van der Waals force and static force and the interaction between GAP_PDMH and RDX, HMX, AP was stronger than GAP. The reason was the interaction force between the new groups in GAP_PDMH and the atoms in RDX, HMX or AP. Radial distribution functions were verified that there was hydrogen bond between some atoms and there was van der Waals force between some other atoms. In addition, the tensile strength and percentage elongation were improved notebly by adding GAP_PDMH. It shows that the molecular dynamics simulation was correct and it provide reference for the research of bonding agent in GAP propellant.