Affiliation:
1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China
Abstract
The equation of states (EOS) that correlates the pressure, volume and temperature (PVT) of detonation products is indispensable in the numerical modeling of blasting performances of energetic materials. Based on extensive molecular dynamics simulations on the mixtures of CO2, H2O, N2, CO and H2, which are the main components of detonation products of cyclotetramethylene tetranitramine (HMX), the relation of pressure with density, temperature and composition is derived in the range of 1.4–2.2 g/cm3 for density, 3000–4400 K for temperature and 8–40 GPa for pressure. The proposed EOS exhibits good general applicability under the studied conditions and reasonable agreement with the experimentally established Becker–Kistiakowsky–Wilson (BKW) equation. Although several approximations are applied in the computations and some deviations remains, it suggests an effective and feasible approach to establish the EOS for detonation products of energetic materials by means of molecular modeling.
Funder
Science Challenge Project
National Natural Science Foundation of China
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
3 articles.
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