A Molecular Dynamics Study of an Exothermically Reacting System; The Effects of Finite Lifetime Activated Complex on the Structure of the Detonation Wave Front

The detonation wave propagation phenomena in an exothermically reacting hard disk system are studied using the molecular dynamics method. The model reaction is A⇆A *⇆B type exothermic isomerization reaction, where A* corresponds to an activated complex. The detonation propagation mechanism and the relaxation processes at the wave front are compared with those of the similar reaction system with no activated complex, A⇆B.The existence of the activated complex A* does not change the essentials of the propagation mechanism but changes the structure of the wave front.