Molecular dynamics simulations on ε-CL-20-based PBXs with added GAP and its derivative polymers.

ABSTRACT: Molecular dynamics simulations have been employed to study the ε-CL-20-based PBXs under COMPASS force field. ε-CL-20 was chosen as the base explosive due to its higher energy, density and detonation performance than conventional explosives. Four polymers, GAP, GAP-NH₂, GAP-NO₂ and GAP-NH₂-NO₂ were added into the ε-CL-20(001) crystalline surface to build the PBX models. The cohesive energy densities (CEDs), elastic coefficients, isotropic mechanical properties (Young's moduli, bulk moduli, shear moduli, Poisson's ratio, Cauchy pressure and K/G) and initiation bond length distribution were studied. It turned out that the CEDs order was A1 < A4 < A3 < A2 < A. The mechanical properties of pure ε-CL-20(001) were effectively improved by b

SUBMITTER: Lu Y 

PROVIDER: S-EPMC9077807 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature