Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine energetic material under compressive-shear loading from ReaxFF-lg reactive dynamics simulations

Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations.

We report molecular dynamics (MD) simulations using the first-principles-based ReaxFF reactive force field to study the thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at various densities and temperatures. TATB is known to produce a large amount (15-30%) of high-molecular-weight carbon clusters, whereas detonation ...

Interfacial and volumetric kinetics of the beta-->delta phase transition in the energetic nitramine octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine based on the virtual melting mechanism.

Molecular Dynamics Simulations of Hmx Crystal Polymorphs Using a Flexible Molecule Force Field

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...

Studies on Sheet Explosive Formulation Based on Octahydro-1,3,5,7-Tetranitro- 1,3,5,7-Tetrazocine and Hydroxyl Terminated Polybutadiene

The effect of replacing hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by octahydro-1,3,5,7-tetranitro-1,3,5,7tetrazocine (HMX) in HTPB-binder on the performance, sensitivity, thermal, and mechanical properties of the sheet explosive formulation has been studied. The maximum loading of HMX was achieved up to 78 per cent in HTPB-binder system. The velocity of detonation (VOD) of HMX-based sheet e...

Energetics of intermolecular HONO formation in condensed-phase octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)

We present preliminary work on the formation of HONO in condensed-phase HMX for the three pure polymorphic phases. Our results show that the energetics of the intermolecular hydrogen transfer (to form HONO on an adjacent molecule) is more favorable in d-HMX than in a-HMX and b-HMX. The energetics of this intermolecular hydrogen transfer process follow the same trends of HMX sensitivity, where d...