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May-June 2009. Microcanonical Ensemble after thermalization in Canonical ensemble. After thermalization of the nanotube about 300K with Berendsen scheme and the Velocity
 

Summary: May-June 2009. Microcanonical Ensemble after thermalization in Canonical ensemble.
After thermalization of the nanotube about 300K with Berendsen scheme and the Velocity
Verlet integrator I took the geometry of the nanotube and monitored the vibrations in
Microcanonical ensemble.
The frequencies are presented in Table 1.
It is surprising that the Powers of the mode's picks are high and even higher than those of
the canonical ensemble. Some plots demonstrating the vibration of 30th
period of the nanotube
in the Z direction (microcanonical ensemble) are presented bellow.
Figure 1 demonstrates that even in the microcanonical ensemble, where the temperature is
not kept constant it fluctuates around 304K. Figure 2 depicts overall vibration and it can be seen
that the maximum amplitude is about 3.
Table 1. Vibration of the 30st
period of 40 period nanotube
t=0.5 fs
mode Velocity Verlet
MicroCanonical
Velocity Verlet
Canonical
f (THz) Power(2

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collections: Physics