Dear lammps_users:
I want to use lammps to simulate metal sintering. As we know, platinum nanoparticles can be used as a useful catalyst in alkane dehydrogenation. While temperature increases, platinum nanoparticles tend to sinter which seriously decreases the alkane conversion and olefin selectivity.
I want to use lammps to simulate platinum sintering in alkane dehydrogenation when temperature elevated. But I don’t know whether lammps can realize this process. I’m looking forward to your help. Thanks.
Best wishes.
Shuting Wang
Look here:
http://lammps.sandia.gov/papers.html
and search for sinter
Jim
Dear lammps_users:
I want to use lammps to simulate metal sintering. As we know, platinum
nanoparticles can be used as a useful catalyst in alkane dehydrogenation.
While temperature increases, platinum nanoparticles tend to sinter which
seriously decreases the alkane conversion and olefin selectivity.
I want to use lammps to simulate platinum sintering in alkane
dehydrogenation when temperature elevated. But I don't know whether lammps
can realize this process. I'm looking forward to your help. Thanks.
it depends. since LAMMPS is just a simulation tool, you'll have to answer
(yourself) methodological questions first:
- are there potentials (supported by LAMMPS) that can describe the types
atoms in your system sufficiently accurate?
- are the effects you want to observe and the properties you want to
extract visible on the time and length scales available to MD simulations
(including the consideration that different models and methods have
different computational demands)?
- do you have access to the amount of computational resources required?
axel.