Basically I want to make a LAMMPS data file of nanoporous graphene (NPG). Using topotools one can write lammps data file but how can i make nanopore on graphene sheet? Can anyone help with any tutorial or anything? Thanks in advance.
Probably nano voids in graphene can be created by removing some atoms in the data file
In adsorption science, a graphene pore are (at least) two graphene walls that come very near forming a slit-shaped micropore, with strong adsorption in the void between the walls.
In membrane science, a pore is a hole through where some molecules can pass and others not.
So, what do you mean by 'nanoporous graphene'?
I am talking about a hole in a membrane through which some molecules can pass, others not. Thanks for stating this.
I usually call those holes nanowindows.
A simple way you can make them is:
There are more ways, but that one is simplest in my humble opinion.
Just thought of another even simpler way, but you cannot control the shape:
You can try first your selection in the 'graphical representations' as the image I attach.
I found another way to create a pore by using tk console of vmd....
1. Create a graphene sheet using the nanotube builder of 9.6nm X9.6 nm
2.Then use this code to create the hole at (40,40) position of the sheet with a radius of 3nm
# Load a pdb and psf file into both psfgen and VMD.
resetpsf
readpsf myfile.psf
coordpdb myfile.pdb
mol load psf myfile.psf pdb myfile.pdb
# Select waters that are more than 30 Angstroms from the center.
set badcarbon [atomselect top "name C and ((x-40)^2+(y-40)^2)
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