Carbon Nanotubes

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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 <ref>S. Cranford, M.J. Buehler, Coarse-graining parametrization and multiscale simulation of hierarchical systems. Part II: case studies, in: P. Derosa,
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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. <ref> 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. </ref>
T. Cragin (Eds.), Multiscale Modeling: From Atoms to Devices, Taylor and Francis, 2010.</ref>
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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.
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== Atomistic Scale ==
  
==References==
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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 name="article"> 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.
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[[Image:Summary.PNG|thumb|center|500px|Table 1. Summary of Parameters Determined from Atomistic Scale Simulations for upscaling<ref name="article"/>]]
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== References ==
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<references/>
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[[Category:Nanoscale]]

Latest revision as of 21:48, 3 May 2015

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]

[edit] 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[2]

[edit] 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. 2.0 2.1 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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