Carbon Nanotubes

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(Atomistic Scale)
(Atomistic Scale)
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At the atomistic scale molecular dynamics has been used to model loading on carbon nanotubes to develop a mesoscale description of carbon nanotube arrays.  The results from the MD simulations are used to determine parameters for a higher lengthscale. Table 1 provides a summary of parameters that can be found at the atomistic scale for CNTs, which were determined by Cranford and Buehler <ref> Cranford, S. and Buehler, M.J. (2009) ‘Mechanomutable carbon nanotube arrays’, Int. J. Materials and Structural Integrity, Vol. 3, Nos. 2/3, pp.161–178. </ref> These parameters can be used for development of coarse-grain potentials.
 
At the atomistic scale molecular dynamics has been used to model loading on carbon nanotubes to develop a mesoscale description of carbon nanotube arrays.  The results from the MD simulations are used to determine parameters for a higher lengthscale. Table 1 provides a summary of parameters that can be found at the atomistic scale for CNTs, which were determined by Cranford and Buehler <ref> Cranford, S. and Buehler, M.J. (2009) ‘Mechanomutable carbon nanotube arrays’, Int. J. Materials and Structural Integrity, Vol. 3, Nos. 2/3, pp.161–178. </ref> These parameters can be used for development of coarse-grain potentials.
  
[[Image:Summary.PNG|thumb|Table 1. Summary of Parameters Determined from Atomistic Scale Simulations for upscaling]] <ref> Cranford, S. and Buehler, M.J. (2009) ‘Mechanomutable carbon nanotube arrays’, Int. J. Materials and Structural Integrity, Vol. 3, Nos. 2/3, pp.161–178. </ref>
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[[Image:Summary.PNG|thumb|center|400px|Table 1. Summary of Parameters Determined from Atomistic Scale Simulations for upscaling]] <ref> Cranford, S. and Buehler, M.J. (2009) ‘Mechanomutable carbon nanotube arrays’, Int. J. Materials and Structural Integrity, Vol. 3, Nos. 2/3, pp.161–178. </ref>
  
 
== References ==
 
== References ==
 
<references/>
 
<references/>

Revision as of 00:33, 10 December 2013

Carbon nanotubes (CNTs) are carbon allotropes with a cylindrical nanostructure. Because of their unique properties, they appear in many nanotechnological, electrical, and material science fields. It is also useful as a structural additive. Multiscale modeling is a great tool to study the property, structure, and performance of CNTs, and the finer-trains-coarser approach is used. [1]

Atomistic Scale

At the atomistic scale molecular dynamics has been used to model loading on carbon nanotubes to develop a mesoscale description of carbon nanotube arrays. The results from the MD simulations are used to determine parameters for a higher lengthscale. Table 1 provides a summary of parameters that can be found at the atomistic scale for CNTs, which were determined by Cranford and Buehler [2] These parameters can be used for development of coarse-grain potentials.

Table 1. Summary of Parameters Determined from Atomistic Scale Simulations for upscaling
[3]

References

  1. Cranford,S. and Buehler, M.J., Coarse-graining parametrization and multiscale simulation of hierarchical systems. Part II: case studies, in: P. Derosa,T. Cragin (Eds.), Multiscale Modeling: From Atoms to Devices, Taylor and Francis, 2010.
  2. Cranford, S. and Buehler, M.J. (2009) ‘Mechanomutable carbon nanotube arrays’, Int. J. Materials and Structural Integrity, Vol. 3, Nos. 2/3, pp.161–178.
  3. Cranford, S. and Buehler, M.J. (2009) ‘Mechanomutable carbon nanotube arrays’, Int. J. Materials and Structural Integrity, Vol. 3, Nos. 2/3, pp.161–178.
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