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

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.
Authors:
;  [1]
  1. CEA, DAM, DIF, F-91297 Arpajon (France)
Publication Date:
OSTI Identifier:
22494875
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 1; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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