Dear LAMMPS community,
I am simulating how polyethylene gets into a cavity made of nickel atoms.
I am using LJ/cut 2.5 as pair_style and I have obtained the polymer pair_coeff of C-C, C-H and H-H from the literature.
My doubt is which pair_coeff should I use between C and H atoms of the polyethylene and the nickel atoms.
I attach a picture were you can see the polymer above and the nickel atoms below, with a hole in the middle.
Thanks in advance.
Dear LAMMPS community,
I am simulating how polyethylene gets into a cavity made of nickel atoms.
I am using LJ/cut 2.5 as pair_style and I have obtained the polymer
pair_coeff of C-C, C-H and H-H from the literature.
lj/cut 2.5 sounds very suspicious. what units are you using?
My doubt is which pair_coeff should I use between C and H atoms of the
polyethylene and the nickel atoms.
that you would have to find out from the literature as well. what
potential/model do you use for nickel?
I attach a picture were you can see the polymer above and the nickel atoms
below, with a hole in the middle.
that is totally irrelevant for your question.
at any rate, please note that your question is mostly of the
conceptual nature and that means, that you should probably discuss
this with your supervisor or experienced colleagues first.
axel.
I am using units real, and I took the lj/cut 2.5 from the Polymod resource of nanohub. Do you see something wrong?
I found the C-H, H-H and C-C pair coefficients in the Polymod resource. However, I don’t know how to model the interaction of the polymer with the walls of the mould. Could you give me a hint about how to approach this? Unfortunately, I have looked for pair coefficients between C and H with Ni and haven’t found anything.
Jordi Pina
2.5 Angs in real units is not a long enough cutoff for LJ interactions.
Something like 10.0 would be more typical.
Steve