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

V Bihani and A Yadav and NMA Krishnan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121677 (2022).

DOI: 10.1016/j.jnoncrysol.2022.121677

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.

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