Shock Hugoniot Calculations of Newly Designed Thermoplastic Elastomers and Comparison with Classical Binder Estane

Our purpose is to design excellent binder candidates used in polymer-bonded explosives (PBX) according to the calculated shock of Hugoniot. Here, we mainly examined the thermoplastic elastomer (TPE) binders commonly used in PBX formulations. Equilibrium molecular dynamics (MD) simulation and mixing rule methods were used to calculate the shock Hugoniot values of 180 newly designed TPEs. We focused on the influence of the polymerization degree, contents, and types of soft and hard segments composed of TPEs on the shock Hugoniot and compared them with the classic PBX binder, Estane. The results show that the hard segment has an effect on the Hugoniot curve, which gradually diminishes as the degree of polymerization increases. The underlying physical mechanism can be attributed to the presence of a large number of hydrogen bonds in hard segment domains. The shock Hugoniot of TPEs also depends on the type of soft segments. The volume compression rate of TPEs decreases with increasing content of hard segments under a given shock. By comparing with Estane, a TPE binder commonly used in PBX, we ultimately chose several new TPEs with the potential to serve as PBX binders in terms of shock performance.