Fast estimation on the pressure of detonation products of cyclotetramethylene tetranitramine through molecular dynamics simulations

2021 ◽  
pp. 2150106
Author(s):  
Linlin Song ◽  
Xiangyu Huo ◽  
Li Zhang ◽  
Yujuan Xie ◽  
Mingli Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Energetic Materials ◽  
Detonation Products ◽  
General Applicability ◽  
Fast Estimation ◽  
Equation Of States ◽  
Main Components ◽  
Dynamics Simulations ◽  
Cyclotetramethylene Tetranitramine

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.

Molecular Dynamics Studies of Nanoparticles of Energetic Materials

2003 ◽  
Vol 800 ◽  
Author(s):  
Saman Alavi ◽  
Gustavo F. Velardez ◽  
Donald L. Thompson
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Solid State ◽  
Molecular Dynamics Simulations ◽  
Energetic Materials ◽  
Center Of Mass ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Dynamics Simulations ◽  
Dipole Correlation

ABSTRACTThe structural properties of several nanoparticles of 2,4,6,8,10,12-hexanitrohexaazaiso-wurtzitane, HNIW or CL-20, are studied by using molecular dynamics simulations. The internal structure of the CL-20 molecule is held rigid and the intermolecular interactions in the nanoparticles are taken from a previously developed force field. [Sorescu et al., J. Phys. Chem. B, 102, 948 (1998)] Molecular dynamics simulations of solid-like and annealed nanoparticles with 48 and 88 CL-20 molecules have been carried out in the solid-state range of temperatures from 50 to 500 K. The center-of-mass to center-of-mass radial distribution functions, dipole-dipole correlation function, the orientations of the surface dipoles, and the density of the nanoparticles were calculated at fixed temperatures for the nanoparticles.

A Kinetic Formulation of Reacting Molecular Dynamics

2016 ◽  
Author(s):  
Joseph L. Bass ◽  
Eric P. Fahrenthold
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Process Simulation ◽  
Chemical Processes ◽  
Detonation Products ◽  
Kinetic Formulation ◽  
Hamiltonian Methods ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Ab Initio Models

Macroscale, mesoscale, and ab initio models of reacting shock physics are based, in their most general forms, on rate law descriptions of the chemical processes of interest. Reacting molecular dynamics simulations, by contrast, typically employ potential functions to model chemical reactions. An alternative reacting molecular dynamics formulation, employing nonholonomic Hamiltonian methods, models bonding-debonding as a kinetic process. Simulation results using this method are compared with experiment, for energy release and detonation products in HMX. The molecular dynamics simulations may be used to develop a macroscale, adiabatic model of the detonation chemistry.

scholarly journals From laminar to turbulent detonations in energetic materials from molecular dynamics simulations

2014 ◽  
Vol 500 (17) ◽  
pp. 172005
Author(s):  
Vasily V Zhakhovsky ◽  
Mikalai M Budzevich ◽  
Aaron C Landerville ◽  
Ivan I Oleynik ◽  
Carter T White
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Energetic Materials ◽  
Dynamics Simulations
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