Conformational Impact on Amino Acid-Surface π–π Interactions on a (7,7) Single-Walled Carbon Nanotube: A Molecular Mechanics Approach

2018 ◽  
Vol 122 (6) ◽  
pp. 1713-1726 ◽  
Author(s):  
Linda Grabill ◽  
Andreas Riemann
Keyword(s):  
Carbon Nanotube ◽  
Amino Acid ◽  
Molecular Mechanics ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Π Interactions

Pd-doped single-walled carbon nanotube as a nanobiosensor for histidine amino acid, a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (39) ◽  
pp. 31172-31178 ◽  
Author(s):  
Mehdi Yoosefian ◽  
Nazanin Etminan
Keyword(s):  
Carbon Nanotube ◽  
Amino Acid ◽  
Dft Calculations ◽  
Dft Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Amino Acid Detection

Using DFT calculations, we investigate Pd-doped single walled carbon nanotube (Pd/SWCNT) as a bionanosensor platform for histidine amino acid detection.

Prediction of chirality- and size-dependent elastic properties of single-walled carbon nanotubes via a molecular mechanics model

2006 ◽  
Vol 462 (2072) ◽  
pp. 2523-2540 ◽  
Author(s):  
Tienchong Chang ◽  
Jingyan Geng ◽  
Xingming Guo
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Molecular Mechanics ◽  
Elastic Properties ◽  
Continuum Mechanics ◽  
Governing Equations ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Mechanics Model ◽  
Molecular Mechanics Model

Molecular mechanics has been widely used to analytically study mechanical behaviour of carbon nanotubes. However, explicit expressions for elastic properties of carbon nanotubes are so far confined to some special cases due to the lack of fully constructed governing equations for the molecular mechanics model. In this paper, governing equations for an analytical molecular mechanics model are fully established. The explicit expressions for five in-plane elastic properties of a chiral single-walled carbon nanotube are derived, which make properties at different length-scales directly connected. The effects of tube chirality and tube diameter are investigated. In particular, the present results show that the classic relationship from the isotropic elastic theory of continuum mechanics between Young's modulus and shear modulus of a single-walled carbon nanotube is not retained. The present analytical results are helpful to the understanding of elastic properties of carbon nanotubes, and also useful to the topic of linking molecular mechanics with continuum mechanics.

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