| Publication Type |
Journal Article |
| School or College |
College of Engineering |
| Department |
Materials Science & Engineering |
| Program |
Center for the Simulation of Accidental Fires and Explosions (C-SAFE) |
| Creator |
Bedrov, Dmitro; Smith, Grant D. |
| Other Author |
Sewell, Thomas D.; Menikoff, Ralph |
| Title |
Molecular dynamics simulation study of elastic properties of HMX |
| Date |
2003 |
| Description |
Atomistic simulations were used to calculate the isothermal elastic properties for b-, a-, and d-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The room-temperature isotherm for each polymorph was computed in the pressure interval 0≤p≤10.6 GPa and was used to extract the initial isothermal bulk modulus Ko and its pressure derivative using equations of state employed previously in experimental studies of the b-HMX isotherm. |
| Type |
Text |
| Publisher |
American Institute of Physics (AIP) |
| Journal Title |
The Journal of Chemical Physics |
| Volume |
119 |
| Issue |
14 |
| First Page |
7417 |
| Last Page |
7426 |
| DOI |
10.1063/1.1599273 |
| citatation_issn |
219606 |
| Subject |
HMX; Elastic tensors; Isotropic moduli; Polymorphs; Isothermal compression; Lattice parameters |
| Subject LCSH |
Molecular dynamics -- Computer simulation; Explosives |
| Language |
eng |
| Bibliographic Citation |
Sewell, T. D., Menikoff, R., Bedrov, D., & Smith G. D. (2003). Molecular dynamics simulation study of elastic properties of HMX. Journal of Chemical Physics, 119(14), 7417-26. |
| Rights Management |
(c)American Institute of Physics. The following article appeared in Sewell, T. D., Menikoff, R., Bedrov, D., & Smith, G. D., Journal of Chemical Physics, 119(14), 2003 and may be found at http://dx.doi.org/10.1063/1.1599273. |
| Format Medium |
application/pdf |
| Format Extent |
137,894 bytes |
| Identifier |
ir-main,6979 |
| ARK |
ark:/87278/s6m04px0 |
| Setname |
ir_uspace |
| ID |
705663 |
| Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6m04px0 |
