Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations

Zybin, Sergey V.; Goddard III, William A.; Peng Xu; van Duin, Adri C. T.; Thompson, Aidan P.
February 2010
Applied Physics Letters;Feb2010, Vol. 96 Issue 8, p081918
Academic Journal
We propose computational protocol (compressive shear reactive dynamics) utilizing the ReaxFF reactive force field to study chemical initiation under combined shear and compressive load. We apply it to predict the anisotropic initiation sensitivity observed experimentally for shocked pentaerythritol tetranitrate single crystals. For crystal directions known to be sensitive we find large stress overshoots and fast temperature increase that result in early bond-breaking processes whereas insensitive directions exhibit small stress overshoot, lower temperature increase, and little bond dissociation. These simulations confirm the model of steric hindrance to shear and capture the thermochemical processes dominating the phenomena of shear-induced chemical initiation.


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