Reactive molecular dynamics simulations of Cyclotrimethylenetrinitramine (RDX): effects of electrical fields

摘要

Reactive molecular dynamics simulations (MD) have been performed to investigate how the decomposition of bulk Cyclotrimethylenetrinitramine (RDX) is affected by electrical field. The rate of RDX molecules loss with time and time evolution of the total populations of various key molecules were evaluated by the algorithm of molecule recognition, based on the calculated atom coordinates and velocities.