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Atomistic simulation study of intermolecular interactions between binders and plasticizers used in propellants and high explosive charges

: Bohn, M.A.

Fraunhofer-Institut für Chemische Technologie -ICT-, Pfinztal:
Energetic Materials. Characterization and Modeling of Ignition Process, Reaction Behavior and Performance : 44th International Annual Conference of ICT, June 25 - 28, 2013, Karlsruhe, Germany; Proceedings
Pfinztal: Fraunhofer ICT, 2013
Fraunhofer-Institut für Chemische Technologie (International Annual Conference) <44, 2013, Karlsruhe>
Fraunhofer ICT ()

The intermolecular energetic interactions between binders, plasticizers and fillers in elastomer bonded composite rocket propellants (CRP) and elastomer bonded high explosives charges (HEC) (some of the PBX family) are of great interest to explain the glass to rubber transition and to elucidate the different binder fractions and their specialized hindrances in molecular mobility. In a first step the interactions between binders and plasticizers will be considered. Using the program package Materials Studio (MS) version 6 of company Accelrys, Inc. an atomistic simulation of such interactions is possible. An appropriately sized cell was built with the MS-tools Amorphous Cell and optimized with Forcite for each of the considered substances and mixtures of them. The substances used are hydroxyl terminated polybutadiene (HTPB), dioctyl adipate (DOA), 1,2,4-butanetriol trinitrate (BTTN), azido plasticizers and others. For energetic equilibration of the molecules and of the configuration to each other, molecular dynamic simulations were performed in NPT ensembles with a Berendsen barostat to control the pressure and an Andersen thermostat to control the temperature of the substances in the unit cell. The kernel for calculating the molecular interaction energies and also the intramolecular ones is the force field COMPASS in order to get the total energy of the system and the cohesive energy density between the pure substances.