scholarly journals Molecular dynamics simulations of the shock response of the energetic materials pentaerythritol tetranitrate and hexahydro-1,3,5-trinitro-1,3,5-s-triazine

2016 ◽  
Author(s):  
Reilly M. Eason
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Energetic Materials ◽  
Pentaerythritol Tetranitrate ◽  
Shock Response ◽  
Dynamics Simulations

Shock response of nanoporous magnesium by molecular dynamics simulations

2018 ◽  
Vol 141 ◽  
pp. 143-156 ◽  
Author(s):  
Guomeng Li ◽  
Yabin Wang ◽  
Meizhen Xiang ◽  
Yi Liao ◽  
Kun Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Shock Response ◽  
Dynamics Simulations

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.

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.

Understanding the hydrogen transfer mechanism for the biodegradation of 2,4,6-trinitrotoluene catalyzed by pentaerythritol tetranitrate reductase: molecular dynamics simulations

2018 ◽  
Vol 20 (17) ◽  
pp. 12157-12165 ◽  
Author(s):  
Zhilin Yang ◽  
Junxian Chen ◽  
Yang Zhou ◽  
Hui Huang ◽  
Dingguo Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Transfer ◽  
Transfer Mechanism ◽  
Pentaerythritol Tetranitrate ◽  
Toxic Pollutant ◽  
Dynamics Simulations

The explosive 2,4,6-trinitrotoluene (TNT) is a highly toxic pollutant.

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