Equation of state for the detonation products of energetic materials

2021 ◽  
Vol 11 (8) ◽  
pp. 1269-1287
Author(s):  
Xiangyu Huo ◽  
Li Zhang ◽  
Mingli Yang

Energetic materials (EMs) are one of the necessities in many military and civilian applications. Measuring the thermodynamic behaviors of detonation products of EMs at high temperature and high pressure, their equations of state (EOSs) not only serve as a basis in the design of novel materials, but also provide valuable information for their practical applications. The EOS study has a long history, but keeps moving all the time. Various EMs have been developed, the EOS of detonation products provides abundant information in the thermochemistry, hydromechanics and detonation physics, which in turn feedbacks the development of novel EMs and their EOSs. With the development of experimental techniques and computer simulations, many EOSs have been proposed for various explosives in recent years. While experiments keep their fundamental roles, integrated theory-experiment study has become the main approach to the EOS establishment for novel EMs. Moreover, computer simulations based on interatomic and/or intermolecular interaction will have great potential in the future when big data and artificial intelligence are introduced into the field.

In this paper we review our recent work concerned with assessing the significance of many-body forces for short-range interactions of closed shell atoms and molecules. Ab initio molecular orbital calculations (of the supermolecule type) have been carried out to determine three-body potentials for the following species: He, Ne, H 2 , N 2 , CO and CO 2 . For He, Ne, H 2 and N 2 we have also carried out calculations of the four-body potential for a limited number of orientations. These studies show that, for all these species, there are significant deviations from pair-wise additivity at short separations. The effect of these many-body interactions on the equation of state for dense fluids (such as detonation products) is being investigated by Monte Carlo simulation, and recent results for high-pressure helium are described.


2010 ◽  
Vol 75 (5) ◽  
pp. 593-605 ◽  
Author(s):  
Jan Jirsák ◽  
Ivo Nezbeda

A recently developed molecular-based equations of state for water are analyzed with respect to the behavior of the liquid spinodal curve. It is shown that all of them yield the spinodal exhibiting a minimum in accordance with Speedy’s stability-limit conjecture and with the behavior predicted by the accurate (but purely empirical) IAPWS-95 equation. It means that the considered equations of state give consistent results but qualitatively different from those resulting from available computer simulations, which yield a monotonic spinodal line.


1986 ◽  
Vol 33 (6) ◽  
pp. 4221-4226 ◽  
Author(s):  
Samuel T. Weir ◽  
Yogesh K. Vohra ◽  
Arthur L. Ruoff

2021 ◽  
Vol 87 (10) ◽  
pp. 783-786
Author(s):  
Kunihito KATO ◽  
Masashi NISHIYAMA ◽  
Ryosuke KAWANISHI ◽  
Hirokatsu KATAOKA

2018 ◽  
Vol 44 (2) ◽  
pp. 160-165 ◽  
Author(s):  
Jonathan C. Bennion ◽  
Iskander G. Batyrev ◽  
Jennifer A. Ciezak‐Jenkins

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