scholarly journals Molecular dynamics simulation study of the diamond D5 substructures

2012 ◽  
Vol 10 (4) ◽  
pp. 1028-1033 ◽  
Author(s):  
Anahita Kyani ◽  
Mircea Diudea
Keyword(s):  
Heat Treatment ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
Type Ii ◽  
Many Body ◽  
Higher Temperature ◽  
Body Potential

AbstractDiamond D5 is the name proposed by Diudea for hyper-diamonds having their rings mostly pentagonal. Within D5, in crystallographic terms: the mtn structure, known in clathrates of type II, several substructures can be defined. In the present work, the structural stability of such intermediates/fragments appearing in the construction/destruction of D5 net was investigated using molecular dynamics simulation. Calculations were performed using an empirical many-body potential energy function for hydrocarbons. It has been found that, at normal temperature, the hexagonal hyper-rings are more stable while at higher temperature, the pentagonal ones are relatively more resistant against heat treatment.

MOLECULAR-DYNAMICS SIMULATIONS OF CARBON NANOCAGE STRUCTURES: NANOBALLS AND NANOTOROIDS

2001 ◽  
Vol 12 (05) ◽  
pp. 685-690 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
DERVIŞ CAN VURAL
Keyword(s):  
Heat Treatment ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Computer Simulations ◽  
Potential Energy Function ◽  
The Other ◽  
Many Body ◽  
Dynamics Simulations ◽  
Carbon Nanocage ◽  
Body Potential

The structural stability of carbon nanocages, fullerens and toroids, have been investigated by performing molecular-dynamics computer simulations. The systems considered are C 120 and C 240 in ball and toroidal structures. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that C 120 ball is very unstable, and the other structures are relatively more strong against heat treatment.

FROM CARBON NANOTUBES TO CARBON NANORODS

2000 ◽  
Vol 11 (06) ◽  
pp. 1247-1255 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Heat Treatment ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Function ◽  
The Other ◽  
Single Wall Carbon Nanotubes ◽  
Many Body ◽  
Multi Wall Carbon Nanotubes ◽  
Body Potential

The structural properties of single and multi-wall carbon nanotubes and the formation of carbon nanorods from multi-wall carbon nanotubes have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanorod formation takes place with smallest possible multi-wall nanotubes under heat treatment. On the other hand, it has been also found that single-wall carbon nanotubes are stronger than the multi-wall nanotubes against heat treatment.

EFFECT OF CHIRALITY ON THE STABILITY OF CARBON NANOTUBES: MOLECULAR-DYNAMICS SIMULATIONS

2001 ◽  
Vol 12 (06) ◽  
pp. 865-870 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Heat Treatment ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Potential Energy Function ◽  
Single Wall Carbon Nanotubes ◽  
Many Body ◽  
Chiral Structure ◽  
The Stability ◽  
Dynamics Simulations ◽  
Body Potential

The effect of chirality on the structural stability of single-wall carbon nanotubes have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanotube in chiral structure is more stable under heat treatment relative to zigzag and armchair models. The diameter of the tubes is slightly enlarged under heat treatment.

MOLECULAR-DYNAMICS SIMULATION OF RADIATION DAMAGE ON COPPER CLUSTERS

2000 ◽  
Vol 11 (05) ◽  
pp. 1025-1032
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Kinetic Energy ◽  
Potential Energy ◽  
Radiation Damage ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
External Radiation ◽  
Empirical Potential ◽  
Copper Clusters

The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5–50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.

Molecular Dynamics Simulation of Thermal Conductivity of Aluminum

2013 ◽  
Vol 336 ◽  
pp. 47-55
Author(s):  
Jamal Davoodi ◽  
Samaneh Khoshkhatti
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Equations Of Motion ◽  
Fixed Number ◽  
Dynamics Simulation ◽  
Many Body ◽  
Macro Scale ◽  
Body Potential ◽  
Increasing Temperature

In this research, the thermal conductivity of aluminum (Al) in macro scale was investigated by the molecular dynamics simulation technique. We used FORTRAN programming in the simulations and used a fixed number of atoms, N, confined to a fixed pressure, P, and maintained at a constant preset temperature, T, i.e. the NPT ensemble. The Sutton-Chen many-body potential was used to calculate energy and force. The temperature and pressure of the system were controlled by Nosé-Hoover thermostat and Berendsen barostat respectively. We could solve the equations of motion using the Velocity Verlet algorithm. We calculated the thermal conductivity of Al in the macro scale using the Green-Kubo method. Moreover, we have studied the effect of increasing temperature on the value of the thermal conductivity of Al. The obtained results showed that the computed thermal conductivities are in good agreement with experimental data.

STRUCTURAL PROPERTIES OF CARBON NANORODS: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (03) ◽  
pp. 367-373 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Potential Energy ◽  
Computer Simulations ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Dynamics Simulations ◽  
Body Potential

The formation of carbon nanorods from various types of carbon nanotubes has been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanorod formed from carbon nanotubes with different chirality is not stable even at low temperature.

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