Hi ,
I am running MD simulations of PPTA ( kevlar ) with ReaxFF potential of Monti et. al.
Reported density of the PPTA is 1.5 gr/cm3 however ReaxFF simulations predicts as high as 1.8 gr/cm3 densities.
Is it acceptable? As far as I know Monti et. al trained for organic polymers and expected to work reasonable with PPTA polymer which has C H O and N atoms.
Any ideas or previous experience with this or similar systems?
dundar.
Hi ,
I am running MD simulations of PPTA ( kevlar ) with ReaxFF potential of Monti et. al.
Reported density of the PPTA is 1.5 gr/cm3 however ReaxFF simulations predicts as high as 1.8 gr/cm3 densities.
Reported from where? Experimental data or simulations by Monti et al? If former, you should seek for evidence that Monti et al does reproduce reasonable density.
Is it acceptable? As far as I know Monti et. al trained for organic polymers and expected to work reasonable with PPTA polymer which has C H O and N atoms.
You are ultimately responsible of defending your own results hence you are the only one that should tell if it is acceptable.
There are at least 5 variations of ReaxFF descriptions for CHON systems that I know of. Given the complexity of CHON containing molecules, it is not realistic to expect an one-size-fits-all ReaxFF description.