Cohesion properties in PBX and composite propellants - computational details

This contribution aims to give additional information on the background of the computational results presented in paper 19 of this conference. The simulation program used for this contribution is Materials StudioTM (MS), Version 7.0.2 by BIOVIA (formerly Accelrys Inc., San Diego) [1].The method employed is molecular dynamics (MD), applied on two-phase simulation systems: They contain a crystalline part made from ammonium perchlorate (AP) or Aluminum (Al) and an amorphous part made from the plasticizers dioctyladipate (DOA), azide group terminated short chain glycidylazide polymer (GAP-A), or hydroxyl terminated polybutadiene (HTPB), as a prepolymer for polyurethane binders. The force field used throughout is COMPASSTM II[2,3], which is described to yield reliable interaction properties between organic and inorganic substances. The methods applied for the generation of simulation systems, for the multiple step dynamics runs, and the subsequent analysis routines employed are discussed.