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Any open source code to generate carbon nanotube cap?
Generation of open ends carbon nanotubes coordinates (atomic positions) is easy and the generation of cap for these carbon nanotubes is extremely difficult. Some of the half-fullerenes (C60, C240, C540…) fit as a cap for the armchair and zigzag nanotubes. NanotubeModeler (http://www.jcrystal.com/products/wincnt/index.htm) software generates the carbon nanotubes with cap but they are limited to few armchair and zigzag configurations. Similarly, NanoEngneer-1 (http://nanoengineer-1.com/content/) creates some of the nanotubes, DNA, crystal structures. Is there any open source code or commercial codes/softwares available to generation of cap coordinates or carbon nanotubes with caps?
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- Damodara Reddy's blog
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CNT modeling using Ansys
Dear Damodara
Thank you for these nice hints on CNT modeler.
I am trying to do a study on Carbon nantube structures. I am planning to build a structure model into FEM software (Ansys). Could you please tell me if this choice is possible. I have difficulties to build the geometry in Ansys. Do you have any ideas that can help me with that. I saw several papers they pointed out that they have used such software to do the mechanical analysis.
I am greatful to your response in advance.
Regards
Abdelhadi
Carbon nanotubes caps
Hello,
I am trying to generate a SWCNT with a capped end, I was wondering if you had any luck finding an open source code that can handle this problem. Any suggestions would be appreciated.
Regards,
Khaled
Calculating area for end capped carbon nanotubes
Hi,
I am trying to calculate the youngs modulus of SWNT with end caps. I generated the coordinates using nanotube modeller.
I fixed all nodes on one endcap and applied an axial force on all nodes at the other end cap.
for a SWNT with open ends i found area being calculated(for finding stress) as pi*D*t, where D is mean diameter of tube and t is bond diameter in literatures.
Can the area be calculated in the same way if endcaps are present?
pls tell me your suggestions.
thanks.
is there any difference
is there any difference between wall thickness of a carbon nanotube and the diameter of beam4 / beam188 element that we use to model the same in ansys?
NanoCap
Hi,
I've recently developed libraries and a standalone application for the generation of capped nanotubes of any chirality - NanoCap. The user simply enters the chirality (n,m) the length in Angstrom and the code produces a set of low energy capped nanotubes. These can be saved in 'xyz' format for use in various simulation packages. Arbitrary sized fullerenes can also be produced. In this case, all that’s required is number of carbon
atoms.
The code is free to download at Sourceforge:
https://sourceforge.net/projects/nanocap/
There is soon to be a paper published outlining the mathematical background behind NanoCap but in the mean time there is a paper demonstrating is applicability:
http://prb.aps.org/abstract/PRB/v87/i15/e155430
If you have any problems, please feel free to contact me either on here, via email or through Sourceforge.
Cheers,
Marc Robinson