Dear users,
I read over the cnt code from example file in LAMMPS, and find that the temperature is only set up for water molecules, there is no temperature been set up for carbon. Is this means that only carbon force field effect the water? Is it also means that no matter how much the carbon temperature is, the water is stable at 300K due to the dpd command? Thank you.
Miao-Chun
Dear users,
I read over the cnt code from example file in LAMMPS, and find that the
temperature is only set up for water molecules, there is no temperature
been
what example file exactly are your referring to? i don't recall any
example with a CNT in the LAMMPS examples folder.
set up for carbon. Is this means that only carbon force field effect the
water?
what has temperature, i.e. kinetic energy to do with how the force field
is defined?
Is it also means that no matter how much the carbon temperature is, the
water is stable at 300K due to the dpd command? Thank you.
what does "stable" mean in this context. for simulations where you have
some (smaller) object embedded in lots of solvent atoms, it is usually
sufficient to thermalize the solvent, the embedded solute will exchange
kinetic energy with its environment and eventually reach an equilibrium
with its environment.
axel.
Dear users,
I mixed my folders, sorry there is no cnt example in LAMMPS folder. Actually it is an example from moltemplate. I attached the input script as below. The temperature has nothing to do with the force field, what I really want to say is wouldn’t the wall(carbon) temperature influence the water temperature? In my opinion, when water connect to the wall, the temperature changes due to conductivity. However, at the below input script, the wall temperature does not been set up, therefore, is this mean that the wall temperature has been ignored and will not influence the water temperature?
Thank you.
Miao-Chun
# PREREQUISITES:Dear users,
I mixed my folders, sorry there is no cnt example in LAMMPS folder.
Actually it is an example from moltemplate. I attached the input script as
below. The temperature has nothing to do with the force field, what I
really want to say is wouldn't the wall(carbon) temperature influence the
water temperature? In my opinion, when water connect to the wall, the
temperature changes due to conductivity. However, at the below input
script, the wall temperature does not been set up, therefore, is this mean
that the wall temperature has been ignored and will not influence the water
temperature?
there is no point in assigning a temperature to the CNT atoms, as they are
not time integrated. they won't move.
however, there *is* some impact, because if you have a rigid or immobile
object next to mobile atoms, those adjacent atoms will cool down somewhat
(they don't get bumped into from the immobilized atoms) and you'll have a
(usually small) temperature gradient.
axel.