Publication Type |
Manuscript |
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 |
Davande, Hemali |
Title |
Thermodynamic, transport and viscoelastic properties of PBX-9501 binder: a molecular dynamics simulation study |
Date |
2008-04-04 |
Description |
Atomistic molecular dynamics simulations were performed on a low molecular weight nitroplasticized Estane® mixture representative of the binder used in PBX-9501. Pressurevolume-temperature (PVT) behavior over a wide range of pressure and temperatures above the order-disorder temperature (ODT) of Estane was determined and represented with the empirical Tait and Sun equations-of-state. The effect of temperature, pressure and plasticization on transport properties of the mixture was also examined. A combination of molecular dynamics simulations and theoretical reptation models was used to predict the shear stress relaxation modulus G(t) of PBX-9501 binder at 473 K and 1 atm pressure. Data obtained from simulations of the model PBX-9501 binder presented here can be utilized to predict the temperature and pressure dependence of the shear stress relaxation modulus for temperatures above the ODT. |
Type |
Text |
Publisher |
Taylor & Francis |
Journal Title |
Journal of Energetic Materials |
Volume |
26 |
Issue |
2 |
First Page |
115 |
Last Page |
138 |
DOI |
10.1080/07370650701801937 |
citatation_issn |
0737-0652 |
Subject |
PBX-9501 binder; Estane; Viscosity; Shear stress relaxation modulus |
Subject LCSH |
Molecular dynamics -- Computer simulation; Explosives |
Language |
eng |
Bibliographic Citation |
Davande, H., Bedrov, D., & Smith, G. D. (2008). Thermodynamic, transport and viscoelastic properties of PBX-9501 binder: a molecular dynamics simulation study. Journal of Energetic Materials, 26(2), 115-38. |
Rights Management |
(c)Taylor & Francis This is an electronic version of an article printed in Journal of Energetic Materials, 26(2), 115-38. Journal of Energetic Materials is available online at http://www.informaworld.com/smpp/ and the final version of this article is available at http://dx.doi.org/10.1080/07370650701801937. |
Format Medium |
application/pdf |
Format Extent |
911,926 bytes |
Identifier |
ir-main,6792 |
ARK |
ark:/87278/s6tb1r6k |
Setname |
ir_uspace |
ID |
704351 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6tb1r6k |