Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics
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) p...
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ftcaltechauth:oai:authors.library.caltech.edu:bjygh-3mr18 2024-06-23T07:50:50+00:00 Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics An, Qi Zybin, Sergey V. Kim, Hyungjun Goddard, William A., III 2012-05-10 https://doi.org/10.1021/jp300711m unknown American Chemical Society https://doi.org/10.1021/jp300711m oai:authors.library.caltech.edu:bjygh-3mr18 eprintid:31873 resolverid:CaltechAUTHORS:20120611-145618404 info:eu-repo/semantics/openAccess Other Journal of Physical Chemistry C, 116(18), 10198-10206, (2012-05-10) info:eu-repo/semantics/article 2012 ftcaltechauth https://doi.org/10.1021/jp300711m 2024-06-12T02:25:05Z 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. © 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 ... Article in Journal/Newspaper Arctic Caltech Authors (California Institute of Technology) Arctic Bedford ENVELOPE(-67.150,-67.150,-66.467,-66.467) The Journal of Physical Chemistry C 116 18 10198 10206 |
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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. © 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 ... |
format |
Article in Journal/Newspaper |
author |
An, Qi Zybin, Sergey V. Kim, Hyungjun Goddard, William A., III |
spellingShingle |
An, Qi Zybin, Sergey V. Kim, Hyungjun Goddard, William A., III Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics |
author_facet |
An, Qi Zybin, Sergey V. Kim, Hyungjun Goddard, William A., III |
author_sort |
An, Qi |
title |
Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics |
title_short |
Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics |
title_full |
Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics |
title_fullStr |
Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics |
title_full_unstemmed |
Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics |
title_sort |
anisotropic shock sensitivity of cyclotrimethylene trinitramine (rdx) from compress-and-shear reactive dynamics |
publisher |
American Chemical Society |
publishDate |
2012 |
url |
https://doi.org/10.1021/jp300711m |
long_lat |
ENVELOPE(-67.150,-67.150,-66.467,-66.467) |
geographic |
Arctic Bedford |
geographic_facet |
Arctic Bedford |
genre |
Arctic |
genre_facet |
Arctic |
op_source |
Journal of Physical Chemistry C, 116(18), 10198-10206, (2012-05-10) |
op_relation |
https://doi.org/10.1021/jp300711m oai:authors.library.caltech.edu:bjygh-3mr18 eprintid:31873 resolverid:CaltechAUTHORS:20120611-145618404 |
op_rights |
info:eu-repo/semantics/openAccess Other |
op_doi |
https://doi.org/10.1021/jp300711m |
container_title |
The Journal of Physical Chemistry C |
container_volume |
116 |
container_issue |
18 |
container_start_page |
10198 |
op_container_end_page |
10206 |
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1802641778772279296 |