Reactive molecular simulation of shockwave propagation in calcium–silicate–hydrate gels

Despite its wide use, very little is known about the behavior of calcium–silicate–hydrate (C–S–H) gel under shock loading. Based on reactive molecular dynamic simulations, we investigate the effect of shock propagation on the structure of C–S–H. Specifically, we analyze the shock response of C–S–H structures along and normal to the layered structure, with piston velocities ranging from 0.1 to 7 km/s. The analysis of these structures reveals that the compressive shockwave propagation through the C–S–H significantly affects the short and medium-range order of the structure. These results are consistent with the increased depolymerization of the silicate chain observed in C–S–H under shock loading. Further, we observe that the Hugoniot elastic limit (PHEL) of C–S–H lie in the range of 7-10 GPa, irrespective of the shock direction. Altogether, these insights obtained from reactive molecular simulations can potentially enable the design of improved cement compositions that exhibit improved resistance to shock-induced damage.