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. |
Title |
Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field |
Date |
2002 |
Description |
Molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field [J. Phys. Chem. B 103 (1999) 3570] were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine (HMX). The predictions for β-, α-, and δ-HMX showed good agreement with the available experimental data. |
Type |
Text |
Publisher |
American Institute of Physics (AIP) |
Volume |
620 |
First Page |
403 |
Last Page |
406 |
DOI |
10.1063/1.1483563 |
citatation_issn |
0094243X |
Subject |
HMX; Crystal polymorphs; Force field; Coefficients of thermal expansion; Heat of sublimation; Cell parameters |
Subject LCSH |
Molecular dynamics -- Computer simulation; Explosives; Polymorphism (Crystallography); Expansion (Heat) |
Language |
eng |
Conference Title |
Shock Compression of Condensed Matter - 2001: 12th APS Topical Conference; 24-29 June 2001; Atlanta, Georgia (USA) |
Bibliographic Citation |
Bedrov, D., Smith, G. D., & Sewell, T. D. (2002). Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field, in Shock Compression of Condensed Matter-2001: 12th APS Topical Conferences, AIP Conference Proceedings, 620, 403-6. |
Rights Management |
(c)American Institute of Physics. The following article appeared in Bedrov, D., Smith, G. D., & Sewell, T. D., AIP Conference Proceedings, 620, 2002 and may be found at http://dx.doi.org/10.1063/1.1483563. |
Format Medium |
application/pdf |
Format Extent |
3,564,104 bytes |
Identifier |
ir-main,7193 |
ARK |
ark:/87278/s6155170 |
Setname |
ir_uspace |
ID |
703542 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6155170 |