Hello,
I am trying to simulate a cantilever CNT under a tension load and bending.
Is placing " boundary f f f " correct since there is no periodicity for my question?
Regards
Lance
Hello,
I am trying to simulate a cantilever CNT under a tension load and bending.
Is placing " boundary f f f " correct since there is no periodicity for my
question?
there is no real "correct" or "incorrect" in these matters. using
periodic or non-periodic boundaries may or may not matter depending on
the details of your model. why do you ask? what makes you worry that
fixed boundaries would be incorrect?
what you should do is: make a simple test and see, if you can
reproduce some published results for similar systems while following
the simulation model descriptions provided.
then follow the most promising protocol, that you could reproduce,
with your system of interest.
axel.
Hello,
I checked some examples online and they had boundary f f p.
You are right, I will just try it out.
Thanks!
Periodic boundaries are used to make a finite system appear infinite, by wrapping the system onto itself. Your nanotube is finite. So, unless you want to surround the nanotube with gas or liquid, you should go with boundary f f f, making the box boundaries large enough to accommodate deformations of the nanotube. For the cantilever, tension, and bending conditions, you will need to use a variety of special LAMMPS features. I suggest adding these one at a time, as each one will require careful testing in order to avoid errors.