Molecular dynamics simulation for fluoropolymers applied in ε-CL-20-based explosive

Abstract

Herein, in order to design the formulation of fluoropolymer bonded explosives, common fluoropolymers were selected and added to the high energy density compound hexanitrohexaazaisowurtzitane (ε-CL-20). Molecular dynamics simulations were carried out on fluoropolymers (F2603, F2311, F2314, F2426, and PTFE) and fluoropolymers bonded ε-CL-20. Glass transition temperature (Tg) of fluoropolymers were calculated. Besides, the mechanical properties and physical compatibilities of ε-CL-20 based polymer bonded explosives were predicted. The calculated results show that the order of Tg of fluoropolymers is: PTFE > F2314 > F2311 > F2462 ≈ F2603 and Tg of F2603 increases as the degree of polymerization increases. The binding energy for fluoropolymers with ε-CL-20 is in the following order: ε-CL-20/F2462 > ε-CL-20/F2603 > ε-CL-20/F2314 > ε-CL-20/F2311. All fluoropolymers interact with ε-CL-20 mainly in vdW force. The order of tensile modulues is: ε-CL-20 > ε-CL-20/F2314 > ε-CL-20/F2311 > ε-CL-20/F2462 > ε-CL-20/F2603, the orders of Poisson’s ration (γ) and the quotient bulk modulus (K)/shear modulus (G) are opposite.

Keywords:

• Fluoropolymers
• hexanitrohexaazaisowurtzitane
• glass transition temperature
• physical compatibilities
• mechanical properties