[lammps-users] SiC Nanotube + Polymer Simulation

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1

Hi

I am trying to simulate a system consisting of SiC nanotubes and a polymer
to compute sorption isotherms and diffusivities of some gases in this
system.

However, I am confused as to how to apply the forcefield, since the polymer
(pcff forcefield) and SiC (tersoff potential) have different potentials. Can
anyone help me with regards to how to mix these two potential/forcefields to
simulate the system ... like a hybrid potential?

Any reference or a input file would be good for me.

Regards,
Mayur M. Ostwal

2

If you're asking how to use two pair potentials in LAMMPS, the
answer is pair_style hybrid. You setup pcff to act on the polymer
atom types, tersoff to act on the SiC atoms, and some (possibly 3rd)
potential to act between polymer-SiC, e.g.a LJ interaction. The
doc page for pair hybrid describes how to set it up.

If you're asking what is the correct physical interaction between
polymers and a nanotube, that's another issue.

Steve

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