 
Summary: 14 May 2009 7 June 2009
1) I did thermalization of CNT at 300K and 10K by applying Berendsen thermostat .
2) Two algorithms of integration (1) Velocity Verlet; (2) Predictor Corrector were used
and the results were analyzed and compared. The plots are presented bellow.
3) After initial thermalization the nanotube was free to vibrate in canonical ensemble
(Berendsen thermostat) with Velocity Verlet integrator and also with Predictor Corrector
.
4) The same was done in microcanonical ensemble (after initial thermalization) at 300K.
These results I will present next time.
5) Now on NANCO: thermal vibration in microcanonical ensemble without initial
thermalization with the the Berendsen thermostat: Velocity Verlet, Predictor Corrector.
All plots are the vibration of the 30th
period of the nanotube 98.38 (vibrating length
83.62 due to frozen ends) in the z direction. Due to the big difference in the Power
between the modes it is better to demonstrate Matlab plots or to see the plots in "live
regime", hence after you see these results in this summary I will show you them in your
office.
10K Canonical
mode Predictor Corrector Velocity Verlet
f (THz) Power (2
