Interaction between CNTs in CNT Bundles

Dear all ,

I am willing to make a simulation related with adsorption by CNT bundles. In first place I want to see how the adsorption is for rigid cnt bundles and after for flexible models. My question is in case of Lammps given that each cnt (cnt1,cnt2,…) is modelled as rigid how can I simulate the cnt1-cnt2 interaction? Would it be correct if for example have defined as type 1 the cnt1 and type 2 the atoms of cnt2 to say that :

pair_coeff 1 2 lj/cut epsilon sigma where epsilon and sigma the values given in the literature for the cnt model (Bojan and Steele)?

Regards
Jim

Dear all ,

I am willing to make a simulation related with adsorption by CNT bundles. In first place I want to see how the adsorption is for rigid cnt bundles and after for flexible models. My question is in case of Lammps given that each cnt (cnt1,cnt2,...) is modelled as rigid how can I simulate the cnt1-cnt2 interaction? Would it be

Rigidity and the interaction model are completely uncorrelated items.
How should one affect the other?

correct if for example have defined as type 1 the cnt1 and type 2 the atoms of cnt2 to say that :

Why use two different atom types?

The CNTs consist of the same type of atoms, right?

Axel

Rigidity and the interaction model are completely uncorrelated items.
How should one affect the other?

correct if for example have defined as type 1 the cnt1 and type 2 the atoms of cnt2 to say that :

yes I am aware of that; I am using different types (where physically and numerically are the same) because I wanted to simulate the interaction between two different CNTs. I mean these two structures interact between each other. But at the same time I want these two to stay in a fixed position (I am interested in first place to see how the presence of additional cnts affects the adsorption performance). In other words to see how the resultant force affects if we assume that from each CNT there is a Force Fi acting on each molecule.

I repeat. Whether you keep the CNTs at fixed positions or not doesn't
make a difference. And to compute the force between the CNTs or
between individual CNTs and something else is independent of that
either.

Perhaps rather than making some vague statements, you should produce a
minimal prototype system and try it out. Not much point in discussing
non-issues.

Axel