Abstract
In the plastic bonded explosive PBX 9501, a 50/50 mixture of Estane 5703 (a polyester urethane random copolymer) and nitroplasticizer (NP) binds the HMX explosive crystals. Chemical kinetic mechanisms are being developed for the thermal degradation of NP for high temperatures (explosions) and low temperatures (natural and accelerated aging studies). The goal of this work is to investigate reaction mechanisms using density functional electronic structure theory in addition to the data obtained from explosion and aging experiments. Very little is known of the mechanisms for the oxidation of polymers by oxidants other than molecular oxygen. As the first step in the aging of PBX 9501 in a low moisture and low oxygen environment, we propose that NP decomposes into oxidizing gases (NO2 and NO).
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