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

Li Na Zhang*, Ding Hua Li, Wei Shang Yao, Rong Jie Yang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)587-592
Number of pages6
JournalTuijin Jishu/Journal of Propulsion Technology
Volume31
Issue number5
Publication statusPublished - Oct 2010

Keywords

  • Bonding agent
  • GAP
  • Interfacial interaction
  • Mechanical properties
  • Molecular dynamics

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