Complete equations of state for PETN and its products from atomistic simulations

The complete caloric and thermal equations of state for pentaerythritol tetranitrate (PETN) and its decomposition products are developed. The equation for the crystalline state is obtained with quasiharmonic approximation for the vibrational energy, with the force constants being calculated using de...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020-12, Vol.22 (47), p.27572-2758
Main Authors: Sergeev, Oleg V, Mukhanov, Andrei E, Murzov, Semen A, Yanilkin, Aleksey V
Format: Article
Language:English
Subjects:
Density functional theory
Detonation
Equations of state
High temperature
Mathematical analysis
Molecular dynamics
PETN
Simulation
Thermal decomposition
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Summary:The complete caloric and thermal equations of state for pentaerythritol tetranitrate (PETN) and its decomposition products are developed. The equation for the crystalline state is obtained with quasiharmonic approximation for the vibrational energy, with the force constants being calculated using density functional theory. The equation of state for the products is derived from equilibrium ReaxFF molecular dynamics simulations. Two equations are coupled through the heat of thermal decomposition calculated using ReaxFF at high temperature. Our hydrodynamic code utilizing the developed EOSs reproduces well the detonation velocity and Chapman-Jouguet pressure obtained in the molecular dynamics simulations. Complete equations of state for PETN and the products of its thermal decomposition are obtained using DFT and ReaxFF simulations.
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp03648j