Supercritical fluid phase separations: Implications for detonation properties of condensed explosives

Journal Article · Thu May 15 00:00:00 EDT 1986 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449895· OSTI ID:5934032

Ree, F H

High explosive experiments offer the most extensive data on mixtures at high pressures (>10 GPa = 100 kbar) and high temperatures (>1000 K). We have computed the detonation properties of two explosives, PBX-9404 (C/sub 1.4/H/sub 2.75/N/sub 2.57/O/sub 2.69/Cl/sub 0.03/P/sub 0.01/) and PETN (C/sub 5/H/sub 8/N/sub 4/O/sub 12/), using reliable statistical mechanical theories and realistic intermolecular potentials. The composition of the chemical species is determined by minimizing the Gibbs free energy. The calculation shows that the detonation products of explosives containing C, H, N, and O atoms can separate into N/sub 2/-rich and N/sub 2/-poor fluid phases and that this gas--gas phase separation can affect detonation properties at some pressures and temperatures. Since N/sub 2/, CO/sub 2/, and H/sub 2/O molecules are major detonation products, we made a separate study on binary (N/sub 2/--H/sub 2/O, CO/sub 2/--H/sub 2/O, N/sub 2/--CO/sub 2/) and ternary (N/sub 2/--CO/sub 2/--H/sub 2/O) mixtures. The results of this study show that the N/sub 2/--H/sub 2/O system may exhibit a fluid phase separation at pressures and temperatures relevant to a detonation environment. The predicted phase separation boundary is sensitive to the N/sub 2/--H/sub 2/O interaction and to the addition of CO/sub 2/ molecules. We suggest static and dynamic experiments on N/sub 2/--H/sub 2/O mixtures that should reveal whether the predicted fluid phase separation occurs and that will help us refine the N/sub 2/--H/sub 2/O interaction potential.

• Research Organization: University of California, Lawrence Livermore National Laboratory, Livermore, California 94550
• OSTI ID: 5934032
• Journal Information: J. Chem. Phys.; (United States), Vol. 84:10
• Country of Publication: United States
• Language: English

Related Subjects

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE
CHEMICAL EXPLOSIVES
DETONATION LIMITS
PETN
DETONATIONS
HIGH PRESSURE
PHASE STUDIES
VERY HIGH TEMPERATURE
ESTERS
EXPLOSIVES
NITRATES
NITRIC ACID ESTERS
NITROGEN COMPOUNDS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
450100* - Military Technology
Weaponry
& National Defense- Chemical Explosions & Explosives