About energetic deposition and FENE bonds

Dear All,

I am simulating deposition of Au (50 eV) into a surface of PMMA modeled as monomers being each particle linked by FENE bonds.
Is it possible to study the amount of bond breaking? If yes, how to handle bond breaking to account them and also to avoid the interruption of simulation?


Fernanda S Teixeira

There is a fix bond/break which works well with FENE chains.
It uses a distance criterion for breaking bonds. Typically
b/c a system of chains is undergoing strain/stretch. So
the Q is how does depositing atoms on top of chains
trigger the bond break. If it doesn’t stretch the bonds,
then fix bond/break will not trigger a break.


Thank you!