Thermal Conductivity

Dear Axel,....

I want to calculate thermal conductivity for (5,5) nanotube.
How can I do that?
I did that from a way that I didn't reach good datas for som codistion,
I divided nanotube to some layers, and hold fix heat to tow ends of
nanotube in z direction, and caculated the temprature of regins , but
I didn't reach good datas for temprature of regins :frowning:
I send you my input file , and data for temprature, for tow different
length of nanotube,
pleace help me!

Thanks

L=7.36 nm.rar|attachment (7.41 KB)

L=24.5 nm.rar|attachment (7.45 KB)

Dear Axel,....

I want to calculate thermal conductivity for (5,5) nanotube.
How can I do that?
I did that from a way that I didn't reach good datas for som codistion,
I divided nanotube to some layers, and hold fix heat to tow ends of
nanotube in z direction, and caculated the temprature of regins , but
I didn't reach good datas for temprature of regins :frowning:

have you read about what kind of systems the method
that you are trying to use can be applied?

have you also read about what is actually conducting
thermal energy in nanotubes? particularly (n,n) ones?

i am not an expert in nanotubes or thermal conductivity
calculations, but the little i know make me doubt that
you have given any thought to either of these questions.

I send you my input file , and data for temprature, for tow different
length of nanotube,
pleace help me!

there is no need to look at those file. you need to
think thoroughly about those questions i raised,
look up the answers, if needed, and draw your
conclusions.

axel.

See Section 6.20 of the LAMMPS doc pages for
info on how to compute thermal cond with LAMMPS.

Steve