Molecular dynamics and dielectric loss in 4-cyano-4-n-pentylbiphenyl (5CB) mesogene film surrounding carbon nanotube – Computer simulation

2008 ◽  
Vol 887 (1-3) ◽  
pp. 148-151 ◽  
Author(s):  
W. Gwizdała ◽  
K. Górny ◽  
Z. Gburski
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Carbon Nanotube ◽  
Dielectric Loss

Dielectric Relaxation of a Cholesterol Domain Near a Graphite Wall - A Computer Simulation

2008 ◽  
Vol 140 ◽  
pp. 153-158
Author(s):  
P. Raczynski ◽  
Z. Gburski
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Dipole Moment ◽  
Dielectric Loss ◽  
Dielectric Relaxation ◽  
Autocorrelation Function ◽  
Total Dipole Moment ◽  
Physiological Temperature ◽  
Pure Cholesterol

Molecular dynamics (MD) studies are presented for a cholesterol domain near a graphite wall. The dynamic observables of cholesterol at the physiological temperature of 309 K were investigated. Attention was focused on the total dipole moment → M autocorrelation function ( ) ( ) ( ) / (0)2 ∧ → → → C t = M t ⋅M t M and the dielectric loss spectrum ε’’(ν). Additionally, the comparison with the dielectric relaxation of a pure cholesterol cluster without a graphite wall is presented and discussed.

THE EFFECT OF PBC ON THE SIMULATION OF NANOTUBES

2000 ◽  
Vol 11 (03) ◽  
pp. 547-551 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Boundary Condition ◽  
Computer Simulation ◽  
Carbon Nanotube ◽  
Low Temperature ◽  
Periodic Boundary Condition ◽  
Periodic Boundary ◽  
Potential Energy Function ◽  
Many Body ◽  
Body Potential

The effect of the periodic boundary condition (PBC) on the structure and energetics of nanotubes has been investigated by performing molecular-dynamics computer simulation. Calculations have been realized by using an empirical many-body potential energy function for carbon. A single-wall carbon nanotube has been considered in the simulations. It has been found that the periodic boundary condition has no effect at low temperature (1 K), however, it plays an important role even at intermediate temperature (300 K).

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