Hi everyone,
I want to create a CNT-polymer nanocomposite based on this article's procedure (https://doi.org/10.1016/j.ijsolstr.2014.01.019).
I listed the steps below:
1) generate the cell contain CNT and polymers with an Amorphous Cell package
2) optimize the geometry of the system with Forcite module
3) heater to 650 K (NVT ensemble)
4) relaxed at 650 K and 1atm (NPT ensemble)
5) cooled down to room temperature with a step of 50 K for every 0.5 ns relaxation (NPT ensemble)
6) equilibrated system at room temperature (NVT ensemble)
(The Berendsen algorithm was employed to keep the temperature constant with a decay constant of 0.005 ps, and the Parrinello and Rahman algorithm was used to control the cell pressure with a cell time constant equal to 0.5 ps)
What is the meaning of " with a step of 50 K for every 0.5 ns" in step 5?
In the other software like LAMMPS, we have T damp for this reason, but how can I apply the Tdamp in NPT or NVT ensemble in the material studio?
I would be very grateful if someone could guide me.
Best regards,
Ali