Dear all,
I want to simulate adsorption of some hydrocarbons molecules such Nitrogen Mustard and Sarin on graphene sheets and carbon nanotubes. I’m wondering which potential do I have to use? can AIREBO potential be enough?
Thank you all.
Dear all,
I want to simulate adsorption of some hydrocarbons molecules such Nitrogen
Mustard and Sarin on graphene sheets and carbon nanotubes. I'm wondering
which potential do I have to use? can AIREBO potential be enough?
the standard answer to this kind of question is always: study the
published literature and see what other people have used for similar
systems and how they have validated their results. also look up the
original paper on the AIREBO parameterization and look at for what
kind of conditions and scenarios this potential has been validated
for. unlike in quantum chemistry, you cannot just pick any potential
for any element under any conditions and expect reliable results.
axel.