Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations
Abstract
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.
Additional Information
© 2010 American Institute of Physics. Received 3 November 2009; accepted 23 January 2010; published online 26 February 2010. This work was supported by ARO Grant No. MURIW911NF- 05-1-0345 and ONR Grant Nos. N00014-05-1- 0778 and N00014-09-1-0634. Simulations were performed at DOD Major Shared Resource Centers under DoD/HPCMP Challenge award ARON27203C3K.Attached Files
Published - Zybin2010p7267Appl_Phys_Lett.pdf
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Additional details
- Eprint ID
- 17738
- Resolver ID
- CaltechAUTHORS:20100315-152951691
- W911NF-05-1-0345
- Army Research Office (ARO)
- N00014-05-1-0778
- Office of Naval Research (ONR)
- N00014-09-1-0634
- Office of Naval Research (ONR)
- ARO-N27203C3K
- Army Research Office (ARO)
- Created
-
2010-03-22Created from EPrint's datestamp field
- Updated
-
2021-11-08Created from EPrint's last_modified field
- Other Numbering System Name
- PACS
- Other Numbering System Identifier
- 82.40.Fp; 62.50.Ef; 82.30.Lp; 61.50.Lt; 81.40.Gh; 82.33.Vx.