Atomistic Modeling of Amorphous Energetic Materials

Abstract: A majority of research within the field of energetic materials have been centered around the stable crystalline phase, whilst there has been less about the amorphous phase and the implications of these types of material. In this study, Molecular Dynamics simulations with the General Amber Force Field (GAFF) is used to predict fundamental properties of the nitramine explosives HMX and CL-20 in the amorphous phase. Amorphous structures are obtained by compressing a molecular gas to 4 GPa followed by relaxation and equilibration. The simulations indicate that the amorphous phases of HMX and CL-20 have lower densities than the corresponding crystal phases, 12.7% and 7.3% respectively. Both HMX and CL-20 was found to compress more easily when subject to external pressure, the difference was most significant for HMX.As a second part of this study an amorphous composition of CL-20/HMX/Polyvinylacetate(PVAc) (50/45/5 -wt%) was studied. This was obtained by compressing a molecular gas to varying pressures followed by relaxation and equilibration. Results indicate that the simulated density around 1.64 [g/cm3 ] fall close to experimental observations of 1.7 [g/cm3 ]. The density was observed to not vary significantly for pressures higher than 0.4 [GP a] in accordance to experimental data.