By Melvin Choon Giap Lim, ZhaoWei Zhong
This e-book showcases the appliance of carbon nanotubes as nanodelivery platforms for copper atoms, utilizing molecular dynamics simulations as a way of research. The nanodelivery procedure of the carbon nanotube provides the prospective utilization of the carbon constitution in lots of components sooner or later. This e-book is complete and informative, and serves as a consultant for any reader who needs to accomplish a molecular dynamics simulation of his personal and to behavior an analytical learn of a molecular system.
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Additional info for Carbon Nanotubes as Nanodelivery Systems: An Insight Through Molecular Dynamics Simulations
1b. The copper atoms depicted in Figs. 1b–d are the first four atoms of the copper mass. Since the structure of the copper mass is made up of the repetition of the first four copper atoms, the first four copper atoms are thus used as a representation to show the cross-sectional movements of the copper mass along the CNT channel. When the copper atoms move along the CNT channel due to electromigration, the structure of the copper mass undergoes reconfiguration as the copper mass passes through the junction of the channel.
105 (eVÅ12). The cutoff distance is set at 10 Å . A bias voltage is applied along the CNT channel to drive the copper atoms. The driving forces (cem ) exerted on the copper atoms by the electromigration process can be expressed with Eq. 4. Since the wind force can be used as a good measure for the main contribution to the driving force due to electromigration in this example, we therefore consider only the wind force for simplicity in this study. In the MD simulations, the electromigration force is induced towards the – z direction because copper atoms would move along the opposite direction of the applied electromigration force.
The length of the channel junction spans the z coordinate between -21 and 5 Å, as indicated in case 1 of Fig. 5. As shown in Fig. 5, the velocity of the copper mass does not stabilize at the position near 5 Å. Instead, the velocity of the copper mass continues to increase further beyond the 20 Å position. 3 Analyses of Copper Due to Different Junction Sizes 45 Fig. 5 Velocities of the copper mass along the CNT channel during simulations the junction. The increase in the velocity of the copper mass at the 20 Å position and beyond signifies the existing interaction between the copper atoms at the junction and at the downstream CNT.
Carbon Nanotubes as Nanodelivery Systems: An Insight Through Molecular Dynamics Simulations by Melvin Choon Giap Lim, ZhaoWei Zhong