Dear Lammps Users,
I am doing a ReaxFF simulation of thermal decomposition of RDX with graphene sheet. I built up my model which includes 140 RDX molecules and a graphene sheet. And I use the Reax-lg potential file which is designed for energetic materials and suits my simulation case very well.
When I relax the system at 300K, the species information is not reasonable because it contains very big molecules such as C800O600H700N600 and so many (40-50) minor species like H, COH, CO and etc. However, the RDX molecules are not supposed to decompose during the relaxation period. Theoretically, the species information should only include one graphene sheet molecule and 140 RDX molecules. I change the cutoff values for each atom type pair several times and still cannot obtain the reasonable results. I also use the C programme in the reax tool to analyse the reax/c/bonds outputs and the results are also unreasonable. It may because the density of the system is big (about 1.8-1.9 cm3/g) then atoms are very close to each other so the species cannot easily be judged correctly. And also the RDX molecule is relatively big with 21 atoms.
I am wondering that anyone has any good idea that how I can get the reasonable species information of my simulation case?
Thanks in advance!
Kind Regards,
Lance