# Strong Carbon-Carbon interaction

Dear All,

Now, I am doing the simulation in the system containing Carbon atoms. I used the Tersoff potential as interatomic interaction. My initial configuration is Carbon rich 6*sqrt(3) R30. Then I do the equilibration at 300 K. First of all I only create the velocity at 300 K, then I run the equilibration for long enough MD steps. But, I feel something strange, because some of my carbon atoms jump far away from their initial region. Then, I change the way to do this, I start to create the velocity at 10 K and increase my temperature slowly to 300 K. But, I found that some atoms still jump. I think the attractive force is not high enough for my system, or maybe I should change the way to do the equilibration at 300 K. Do you have an Idea to solve this problem?

What I expect is for low temperature e.g. 300 K, the Carbon atoms do not move away from their region, but they prefer to move little around their original position.

“I do need extra glue in my simulation” —> this line is just kidding.

rizal

Research Assistant, Complex Liquid Laboratory
National Central University Taiwan

Dear All,
Now, I am doing the simulation in the system containing Carbon atoms. I used
the Tersoff potential as interatomic interaction. My initial configuration
is Carbon rich 6*sqrt(3) R30. Then I do the equilibration at 300 K. First of
all I only create the velocity at 300 K, then I run the equilibration for
long enough MD steps. But, I feel something strange, because some of my
carbon atoms jump far away from their initial region. Then, I change the way

you have to be a bit more specific about what you mean by "jump".

is it a single long distance jump, that could just be a manifestation
of periodic boundary conditions, or that atoms separate from your
structure, which could be cause by "dangling" bonds or overlapping
atoms due to PBC.

to do this, I start to create the velocity at 10 K and increase my
temperature slowly to 300 K. But, I found that some atoms still jump. I
think the attractive force is not high enough for my system, or maybe I
should change the way to do the equilibration at 300 K. Do you have an Idea
to solve this problem?
What I expect is for low temperature e.g. 300 K, the Carbon atoms do not
move away from their region, but they prefer to move little around their
original position.
"I do need extra glue in my simulation" ---> this line is just
kidding.

i recommend to stay away from superglue;
it may not look good to have a keyboard