Dear LAMMPS users ,
I’d like to study about 2D water molecules on graphene mono layer .
Since for 2D simulations I have to set the “zlo zhi” finite and narrow , how can I consider water on graphene layer ?
Best,
Dear LAMMPS users ,
I’d like to study about 2D water molecules on graphene mono layer .
Since for 2D simulations I have to set the “zlo zhi” finite and narrow , how can I consider water on graphene layer ?
As far as lammps is considered, that is still a 3d system.
Axel
Dear Axel ,
Yes.that’s right .
So let me ask my question with other way : i want to have 2D water molecules and study their behavior after putting them on graphene layer .
How can I do that ?
Best,
Dear Axel ,
Yes.that’s right .
So let me ask my question with other way : i want to have 2D water molecules and study their behavior after putting them on graphene layer .
What are 2d water molecules? How are they different from regular ones.
How can I do that ?
Build a starting geometry and topology, assign force field parameters and simulate. Just like other simulations.
How should this kind of system be different from other simulations?
Axel
>
> Dear Axel ,
>
> Yes.that's right .
> So let me ask my question with other way : i want to have 2D water
molecules and study their behavior after putting them on graphene layer .What are 2d water molecules? How are they different from regular ones.
please check this paper :
http://www.nature.com/nature/journal/v519/n7544/pdf/nature14295.pdf
> How can I do that ?
Build a starting geometry and topology, assign force field parameters and
simulate. Just like other simulations.How should this kind of system be different from other simulations?
the problem is I don't know how I can constrain water molecules to two
dimension after putting them on graphene .
Axel
From the abstract of the article you mention it seems that they put water in between two graphene sheets. Can’t you do the same in LAMMPS? I think that will be more realistic than other solutions based on wall fixes or something. Axel’s point is correct though, the water molecules are still the same “3D” water molecules, they are just confined in between two sheets.