DPD model of multi-walled carbon nanotubes

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

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]>:

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

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

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

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

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

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!

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