Thank you for your time in advance. I am conducting some research for my master’s thesis and I am using ReaxFF to study the pyrolysis reactions happening in lignocellulosic biomass. I am very interested to know how the energy of the bonds decreases as the pyrolytic process goes on but I am not quite sure what command I should use. Will I be able to obtain information about the energy of the bonds by just analysing the bond order? Or am I supposed to introduce a compute command that might have gone over my head?
Any suggestion is welcome. Thank you in advance for your time again
Grass3.lmp (7.5 KB)