New developments of the CARTE thermochemical code: A two-phase equation of state for nanocarbons

Journal Article · Thu Jan 07 00:00:00 EST 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4938528· OSTI ID:22494875

Dubois, Vincent; Pineau, Nicolas ^[1]

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1. CEA, DAM, DIF, F-91297 Arpajon (France)

We developed a new equation of state (EOS) for nanocarbons in the thermodynamic range of high explosives detonation products (up to 50 GPa and 4000 K). This EOS was fitted to an extensive database of thermodynamic properties computed by molecular dynamics simulations of nanodiamonds and nano-onions with the LCBOPII potential. We reproduced the detonation properties of a variety of high explosives with the CARTE thermochemical code, including carbon-poor and carbon-rich explosives, with excellent accuracy.

• OSTI ID: 22494875
• Journal Information: Journal of Applied Physics, Vol. 119, Issue 1; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCURACY
CARBON
CHEMICAL EXPLOSIVES
EQUATIONS OF STATE
EXPLOSIONS
MOLECULAR DYNAMICS METHOD
PRESSURE RANGE GIGA PA
SIMULATION
TEMPERATURE RANGE OVER 4000 K
THERMODYNAMIC PROPERTIES