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Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics

An, Qi and Zybin, Sergey V. and Kim, Hyungjun and Goddard, William A., III (2012) Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics. Journal of Physical Chemistry C, 116 (18). pp. 10198-10206. ISSN 1932-7447. doi:10.1021/jp300711m. https://resolver.caltech.edu/CaltechAUTHORS:20120611-145618404

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Abstract

We applied the compress-and-shear reactive dynamics (CS-RD) simulation model to study the anisotropic shock sensitivity of cyclotrimethylene trinitramine (RDX) crystals. We predict that, for mechanical shocks between 3 and 7 GPa, RDX is most sensitive to shocks perpendicular to the (100) and (210) planes, whereas it is insensitive for shocks perpendicular to the (120), (111), and (110) planes. These results are all consistent with available experimental information, further validating the CS-RD model for distinguishing between sensitive and insensitive shock directions. We find that, for sensitive directions, the shock impact triggers a slip system that leads to large shear stresses arising from steric hindrance, causing increased energy inputs that increase the temperature, leading to dramatically increased chemical reactions. Thus, our simulations demonstrate that the molecular origin of anisotropic shock sensitivity results from steric hindrance toward shearing of adjacent slip planes during shear deformation. Thus, strain energy density, temperature rise, and molecule decomposition are effective measures to distinguish anisotropic sensitivities. We should emphasize that CS-RD has been developed as a tool to distinguish rapidly (within a few picoseconds) between sensitive and insensitive shock directions of energetic materials. If the high stresses and rates used here continued much longer and for larger systems, it would ultimately result in detonation for all directions, but we have not demonstrated this.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp300711mDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp300711mPublisherArticle
ORCID:
AuthorORCID
An, Qi0000-0003-4838-6232
Kim, Hyungjun0000-0001-8261-9381
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2012 American Chemical Society. Published: MAY 10 2012. This work was supported by the Office of Naval Research (N00014-05-1-0778 and N00014-09-1-0634; Cliff Bedford, program manager), the Army Research Office (W911NF-05- 1-0345 and W911NF-08-1-0124; Ralph Anthenien, program manager), and Los Alamos National Laboratory (Ed Kober, program manager). Some computations in this work were carried out in the Arctic Region Supercomputer Center, DOD HPC system. We thank Dr. Betsy Rice and Larry Davis for assistance.
Funders:
Funding AgencyGrant Number
Office of Naval Research (ONR)N00014-05-1-0778
Office of Naval Research (ONR)N00014-09-1-0634
Army Research Office (ARO)W911NF-05-1-0345
Army Research Office (ARO)W911NF-08-1-0124
Los Alamos National LaboratoryUNSPECIFIED
Issue or Number:18
DOI:10.1021/jp300711m
Record Number:CaltechAUTHORS:20120611-145618404
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20120611-145618404
Official Citation:Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics Qi An, Yi Liu, Sergey V. Zybin, Hyungjun Kim, and William A. Goddard, III The Journal of Physical Chemistry C 2012 116 (18), 10198-10206
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:31873
Collection:CaltechAUTHORS
Deposited By: Aucoeur Ngo
Deposited On:12 Jun 2012 22:07
Last Modified:09 Nov 2021 20:01

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