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Molecular Dynamics Simulation Study on the Carbon NanotubeInteracting with a Polymer
Saha, Leton C.,Mian, Shabeer A.,Jang, Joon-Kyung Korean Chemical Society 2012 Bulletin of the Korean Chemical Society Vol.33 No.3
Using molecular dynamics simulation method, we studied the carbon nanotube (CNT) non-covalently interacting with a polymer. As the polymer coiled around the CNT, the diameter of CNT deformed by more than 40% of its original value within 50 ps. By considering three different polymers, we conclude that the interaction between the CNT and polymer is governed by the number of repeating units in the polymer, not by the molecular weight of polymer.
Saha, Leton C.,Mian, Shabeer A.,Kim, Hyo-Jeong,Saha, Joyanta K.,Matin, Mohammad A.,Jang, Joon-Kyung Korean Chemical Society 2011 Bulletin of the Korean Chemical Society Vol.32 No.2
We investigated how temperature influences the structural and energetic dynamics of carbon nanotubes (CNTs) undergoing a high-speed impact with a Si (110) surface. By performing molecular dynamics simulations in the temperature range of 100 - 300 K, we found that a low temperature CNT ends up with a higher vibrational energy after collision than a high temperature CNT. The vibrational temperature of CNT increases by increasing the surface temperature. Overall, the structural and energy relaxation of low temperature CNTs are faster than those of high temperature CNTs.
Leton C. Saha,Shabeer A. Mian,김효정,Mohammad A. Matin,Joyanta K. Saha,장준경 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.2
We investigated how temperature influences the structural and energetic dynamics of carbon nanotubes (CNTs) undergoing a high-speed impact with a Si (110) surface. By performing molecular dynamics simulations in the temperature range of 100 - 300 K, we found that a low temperature CNT ends up with a higher vibrational energy after collision than a high temperature CNT. The vibrational temperature of CNT increases by increasing the surface temperature. Overall, the structural and energy relaxation of low temperature CNTs are faster than those of high temperature CNTs.
Molecular Dynamics Simulation Study on the Carbon Nanotube Interacting with a Polymer
Leton C. Saha,Shabeer A. Mian,장준경 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.3
Using molecular dynamics simulation method, we studied the carbon nanotube (CNT) non-covalently interacting with a polymer. As the polymer coiled around the CNT, the diameter of CNT deformed by more than 40% of its original value within 50 ps. By considering three different polymers, we conclude that the interaction between the CNT and polymer is governed by the number of repeating units in the polymer, not by the molecular weight of polymer.