[lammps-users] modeling polymers

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1

Hi all

I am a beginner in lammps and I want to model epoxy resing around CNT. I have already modeled the CNT. I would be thankful if you could help me how to model epoxy. any tutorial, example or anything would be appreciated.

Thank you in advance

Shaahin

2

This is what you need to figure out. LAMMPS won't
do it for you, as these are inputs to LAMMPS.

a) the initial configuration of the expxy molecules around
the CNT

b) what interaction potentials to use for epoxy and expoxy-CNT

Steve

3

Dear Steve,

Thank you for your reply.

I know the configuration the epoxy molecules (using PDB.com) and the interaction between polymers and CNT. The only thing I need to know is the procedure of modeling step by step. something like the examples of the lammps. it does not matter what kind of polymer it is I just need an example about modeling the polymers.

Bests

Shahin

4

Dear Steve,

Thank you for your reply.

I know the configuration the epoxy molecules (using PDB.com) and the
interaction between polymers and CNT. The only thing I need to know is the
procedure of modeling step by step. something like the examples of the
lammps. it does not matter what kind of polymer it is I just need an example
about modeling the polymers.

you are trying to put the carriage before the horse.

lammps doesn't care at all, whether your system is a polymer or not.
all it sees - like _any_ classical MD code - are some bonds, angles,
dihedrals, and non-bonded terms.

the parameters and the bond topology is what makes it a polymer
and that is something _you_ have to provide.

axel.