DPD model of multi-walled carbon nanotubes

DL_POLY
1

Hi All,

I am looking towards building a CG model of multi-walled carbon nanotubes for DPD simulations. Does anyone have any experience building it?

Single walled carbon nanotubes have often been modelled as a chain of beads but multi-walled carbon nanotubes seem to be tricky and I could actually find only two papers on it (not an exhaustive literature review, though).

Any help in modelling multi-walled carbon nanotubes will be appreciated.

Thanks!
Raman

1 Like
2

Dear Raman,

I have had some experience in modeling multi-walled carbon nanotubes using DLPOLY but in Martini rather than DPD. However, I suppose there should not be much difference. In Martini, CNTs are modelled as tubes due to a relatively low level of coarse-graining, so we modelled multi-walled CNT as two coaxial tubes.

With regards,
Alexander

пт, 23 апр. 2021 г. в 10:38, Raman Preet Singh <[email protected]>:

3

Hi Alexander,

Thanks for the reply.

Could you please point me to your papers so I can explore the possibility of using those in my study. And, can you please also let me know the software you used to generate the CG CNT structures.

Thanks,

Raman

4

Here is a command-line programme for atomic structure generation, including nanotubes. Very-very useful programme for MD simulations.

https://atomsk.univ-lille.fr/index.php

https://atomsk.univ-lille.fr/tutorials.php

Eva

5

Dear Raman,

if you consider dpd have also a look at dlmeso.
https://www.scd.stfc.ac.uk/Pages/DL_MESO.aspx
that my colleague Michael Seaton develops and is specialised in dpd.

Regards,
Alin

---Dr Alin Marin Elenahttp://alin.elena.space

6

Thank you for the info, Alin.

I am aware of DPD capabilities in DL_MESO but was wondering if DL_MESO and DL_POLY differ in their capabilities since both the software are separately maintained at STF.

I am planning to study interactions of a polymer with CNTs in water and there are a couple of papers where the system is already parameterized in DL_POLY. Hence, the choice. Just out of curosity, can the parameters optimised in DL_POLY be used in DL_MESO_DPD.

Thanks again for your help and inputs.

Regards,

Raman

7

Thanks Eva for the links.

Correct me if I am wrong but I think Atomsk generates all-atom models of carbon nanotubes and not CG models.

Regards,

Raman

8

Dear Raman,

the codes are different dlmeso has more advanced capabilities than dlploly.

if you already have params for dlpoly maybe is enough but I am not
expert in this type of simulations.
also for generating your inputs(coordinates mainly) look into
aten/projectaten and or atomistic simulation environment.

Regards,
Alin

Without Questions there are no Answers!

9

Dear Raman,
I suggest you to use Biovia Material Studio for building the CNT models. It is a GUI based software and after building the model you can export the structure to various output file formats.
Regards
Amrit Pal Singh