Molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field [J. Phys. Chem. B 103 (1999) 3570] were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The predictions for β-, α-, and δHMX showed g...

The cyclic nitramine explosives hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazine (HMX) were examined in field and microcosm soil samples to determine their patterns of degradation and environmental fates. A number of analytical techniques, including solid-phase microextraction with on-fiber derivatization, gas chromatography-mass spectrometry, gas...

The anisotropic shock sensitivity in a single crystal δ-cyclotetramethylene tetranitramine (δ-HMX) was investigated using the compress-shear reactive dynamics (CS-RD) computational protocol. Significant anisotropies in the thermo-mechanical and chemical responses were found by measuring the shear stress, energy, temperature, and chemical reactions during the dynamical process for the shock dire...

Computer simulations are presented for a Composite Monte Carlo method, which allows direct simulation of 'real' explosives such as HMX and TATB. Chemical equilibrium, solid carbon, fluid-fluid phase separation, and the like, are all included in a single simulation method. Now, the entire detonation products equation of state can be simulated instead of isolated portions for limited benchmarks. ...

We present a machine learning framework to train and validate neural networks predict the anisotropic elastic response of monoclinic organic molecular crystal known as β $$ \beta -HMX in geometrical nonlinear regime. A filtered dynamic (MD) simulations database is used with Sobolev norm that uses stress measure reference configuration deduce stored free energy functional. To improve accuracy el...

Abstract The electrochemical reduction of four organic explosive compounds, 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane (HMX), 1,3,5‐trinitro‐1,3,5‐triazinane (RDX), pentaerythritol tetranitrate (PETN) and 2,4,6‐trinitrophenylmethylnitramine (tetryl), is studied in eight room temperature ionic liquids (RTILs). In all RTILs, the peaks were highly complicated, but much better resolved than previous st...