Validation Of A Reactive Force Field Included With An Open Source, Massively Parallel Code For Molecular Dynamics Simulations Of RDX

Molecular dynamics (MD) simulations of RDX is carried out using the ReaxFF force field supplied with the Large‐scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). Validation of ReaxFF to model RDX is carried out by extracting the (i) crystal unit cell parameters, (ii) bulk modulus and (iii) thermal expansion coefficient and comparing with reported values from both experiments and simulations.