We use density functional tight binding (DFTB) molecular dynamics (MD) simulations to
determine the reaction rates of nitromethane CH3NO2 (NM) under high pressure (P= 14–28 …

The reaction process of octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (HMX) in wide
temperature and pressure ranges is simulated by molecular dynamics. A set of …

Thermodynamic pathways and reaction initiation mechanisms of shocked TNT (2, 4, 6-
trinitrotoluene, formula C 6 H 2 (NO 2) 3 CH 3) with shock velocities in the range of 6-10 …

The mechanical and structural responses of hydroxyl-terminated cis-1, 4-polybutadiene
melts to shock waves were investigated by means of all-atom non-reactive molecular …

A study of the structural relaxation of nitromethane subsequent to shock loading normal to
the (100) crystal plane performed using molecular dynamics and a nonreactive potential …

ReaxFF molecular dynamics simulations of trinitrotoluene (TNT) pyrolysis show that use of
the ReaxFF/lg potential function, which adds the London dispersion term, gives superior …

Molecules subjected to shock waves will, in general, undergo significant intramolecular
distortion and exhibit large amplitude orientational and translational displacements relative …

The development of condensed-phase detonation instabilities is simulated using moving
window molecular dynamics and a generic AB model of a high explosive. It is found that an …

Procedures used to generate initial conditions for all‐atom molecular dynamics (MD)
simulations of amorphous polymer systems are described. The pivot algorithm is applied …

In an effort to develop a chemically reactive interaction potential suitable for application to
the study of conventional, organic explosives, we have modified the diatomic AB potential of …