[ADF-LIST] Python脚本用于碳结构中的孔径分布

INSAF Occbrahim Iouldbrahim在Gmail.com
星期五星期五:12:11 CET 2021

Hello
You Can send me a picture of your resulting molecular structure I will try
to create a graph of pore size distribution, i will send you a graph , if
you are ok you Can use it

Le mercredi 17 mars 2021, Rhea Montgomery-Walsh <
rhea.montgomery.walsh at gmail.com> a écrit :

> Hello!
>
> I was wondering if anyone has any guidance on how I could collect data on
> my resulting molecular structure composed of carbon rings.
>
> My carbon structure has several close-caged structures (nanotubes,
> fullerenes, and stacked graphene sheets), and I am trying to create a graph
> of pore size distribution throughout the structure.
>
> Below is a figure from a paper (Paper title and doi cited below) that was
> able to collect this information (Figure 7f) . I am looking to do the same
> thing with my carbon structure, but I do not know how to do this in ReaxFF.
> [image: Screen Shot 2021-03-17 at 11.05.01 AM.png]
>
>
> *Experimental and computational analysis of carbon molecular sieve
> membrane formation upon polyetherimide pyrolysis*
> *//doi.org/10.1016/j.carbon.2017.04.011*
> <//doi.org/10.1016/j.carbon.2017.04.011>
>
> Any guidance would be greatly appreciated!!
>
> Thanks so much,
> Rhea Montgomery-Walsh
>
>
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