RT Journal Article ID 6115b96e11379adf A1 Brochu, David A1 Abou-Rachid, Hakima A1 Soldera, Armand A1 Brisson, Josee T1 SENSITIVITY OF POLYMER-BONDED EXPLOSIVES FROM MOLECULAR MODELING DATA JF International Journal of Energetic Materials and Chemical Propulsion JO IJEMCP YR 2017 FD 2018-06-14 VO 16 IS 4 SP 367 OP 382 K1 PBX K1 energetic materials K1 molecular modeling K1 RDX K1 HTPB K1 computational chemistry AB Sensitive energetic materials are an issue for military and civilian applications. To prevent undesired explosions, sensitive energetic materials are embedded in a protective polymer, resulting in polymer-bonded explosives (PBX). The appropriate polymer will absorb part of the energy caused by stimuli such as shock, impact, friction, and heat, thus decreasing sensitivity. To investigate how an appropriate polymer absorbs energy, three PBX models were simulated using molecular dynamics. The COMPASS force field implemented in the Materials Studio software was used. Molecular dynamics simulations were performed for three RDX-based formulations in which a single polymer chain (HTPB, Estane, or EVA) was placed at the boundary surface of an RDX crystal. Simulations were carried out at high temperature (700 K) and high pressure (15 GPa). The resulting models were analyzed in terms of potential energy increase, energy distribution, and values of the different potential energy contributions for RDX/HTPB, RDX/Estane, and RDX/EVA. The polymer binders HTPB, Estane, and EVA in such PBX formulations absorbed between 24% and 31% of internal energy, respectively, thereby making less sensitive PBXs formulations than pure RDX. This percentage is proposed as an indicator key for experimentalists to determine the most efficient polymer that can be used, for a given explosive, to minimize munition sensitivity. A clear correlation is established between the calculated absorption of internal energy by polymers and experimental sensitivity values for the three formulations studied under extreme experimental conditions. This approach may be applied to other new formulations prior to testing them in laboratories. PB Begell House LK https://www.dl.begellhouse.com/journals/17bbb47e377ce023,65a6d34b344df1fb,6115b96e11379adf.html