Hello everyone,
I am trying to study the binding behaviour of two fullerenes using lammps by the addition of random vacancies on both the fullerenes. But i have not been able to see any kind of fusion between them.
Has anyone performed simulations to study the fusion of fullerenes using lammps? Has anyone been successful to observe the coalescence.
Is it even possible to do it using classical MD?
I would very much appreciate a reply/comments/anything regarding the subject.
Regards,
Bibek Adhikari
University of Stuttgart
Stuttgart, Germany
Hello everyone,
I am trying to study the binding behaviour of two fullerenes using lammps by
the addition of random vacancies on both the fullerenes. But i have not been
able to see any kind of fusion between them.
Has anyone performed simulations to study the fusion of fullerenes using
lammps? Has anyone been successful to observe the coalescence.
Is it even possible to do it using classical MD?
hmmm... i always thought the proper sequence of steps would be to
*first* search the literature and see if something has been doing the
same thing or something similar already. failing to do so, one would
need to research (i.e. dig through more literature) whether there is a
model that can handle something like that and only *then* consider
starting a simulation.
how could you otherwise explain *why* your simulation had worked, if
indeed it had?
I would very much appreciate a reply/comments/anything regarding the
subject.
please see above. on top of that, your description is far too vague to
make any statement. there are far too many ways how you can mess up
even the simplest model in an MD simulation. the mailing list archives
are full of examples for that.
axel.
If you look for papers by Zhang and Glotzer, e.g. in 2004 in Nanoletters,
on patchy particles, you will coarse-grained models of buckyballs
with “active” binding sites on the surface, which cause them
to clump together in an MD model. You can do this model
in LAMMPS.
Steve