Discrete and continuum models for calculating the phonon spectra of carbon nanotubes

2002 ◽  
Vol 44 (9) ◽  
pp. 1802-1807 ◽  
Author(s):  
S. S. Savinskii ◽  
V. A. Petrovskii
Keyword(s):  
Carbon Nanotubes ◽  
Continuum Models ◽  
Phonon Spectra

scholarly journals Flow of long chain hydrocarbons through carbon nanotubes (CNTs)

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Pranay Asai ◽  
Palash Panja ◽  
Raul Velasco ◽  
Milind Deo
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamic ◽  
Continuum Models ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Pharmaceutical Applications ◽  
Molecular Sizes ◽  
Hydrocarbon Molecules ◽  
Pressure Driven Flow ◽  
Long Chain

AbstractThe pressure-driven flow of long-chain hydrocarbons in nanosized pores is important in energy, environmental, biological, and pharmaceutical applications. This paper examines the flow of hexane, heptane, and decane in carbon nanotubes (CNTs) of pore diameters 1–8 nm using molecular dynamic simulations. Enhancement of water flow in CNTs in comparison to rates predicted by continuum models has been well established in the literature. Our work was intended to observe if molecular dynamic simulations of hydrocarbon flow in CNTs produced similar enhancements. We used the OPLS-AA force field to simulate the hydrocarbons and the CNTs. Our simulations predicted the bulk densities of the hydrocarbons to be within 3% of the literature values. Molecular sizes and shapes of the hydrocarbon molecules compared to the pore size create interesting density patterns for smaller sized CNTs. We observed moderate flow enhancements for all the hydrocarbons (1–100) flowing through small-sized CNTs. For very small CNTs the larger hydrocarbons were forced to flow in a cork-screw fashion. As a result of this flow orientation, the larger molecules flowed as effectively (similar enhancements) as the smaller hydrocarbons.

Phonon spectra in model carbon nanotubes

2000 ◽  
Vol 113 (5) ◽  
pp. 2007-2015 ◽  
Author(s):  
V. P. Sokhan ◽  
D. Nicholson ◽  
N. Quirke
Keyword(s):  
Carbon Nanotubes ◽  
Phonon Spectra

Single-wall carbon nanotubes phonon spectra: Symmetry-based calculations

2003 ◽  
Vol 68 (4) ◽  
Author(s):  
E. Dobardžić ◽  
I. Milošević ◽  
B. Nikolić ◽  
T. Vuković ◽  
M. Damnjanović
Keyword(s):  
Carbon Nanotubes ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Phonon Spectra

A NONLOCAL CONTINUUM MECHANICS MODEL TO ESTIMATE THE MATERIAL PROPERTY OF SINGLE-WALLED CARBON NANOTUBES

2012 ◽  
Vol 11 (01) ◽  
pp. 1250007 ◽  
Author(s):  
S. NARENDAR ◽  
S. GOPALAKRISHNAN
Keyword(s):  
Carbon Nanotubes ◽  
Continuum Mechanics ◽  
Nonlocal Parameter ◽  
Nonlocal Theory ◽  
Accurate Estimate ◽  
Continuum Models ◽  
Nonlocal Continuum ◽  
Length Scales ◽  
Mechanics Model ◽  
Carbon Carbon Bond

A subject of current technological interest is that of nanotechnology. It would appear that nonlocal continuum mechanics could potentially play a useful role in analysis related to nanotechnology applications. The present work explores this potential in the context of a specific application. The length scales associated with nanotechnology are often sufficiently small to call the applicability of classical continuum models into question. Atomic and molecular models, while certainly conceptually valid for small length scales, are difficult to formulate accurately and are almost always computationally intensive. Nonlocal continuum models represent attempts to extend the continuum approach to smaller length scales while retaining most of its many advantages. Therefore, continuum models need to be extended to consider the scale effect in nanomaterial studies. This can be accomplished through proposing nonlocal continuum mechanics models, where the internal size scale could be simply considered in constitutive equations as a material parameter. Usually, the magnitude of the nonlocal parameter e0, determines the nonlocal effect in the analysis. The modeling and analyses of nanostructures based on flexural displacement, require an accurate estimate of nonlocal scaling parameter. Such an attempt is made in the present work. From the present analysis, the value of the scale coefficient (e0a, a is carbon-carbon bond length) is recommended to be about 0.11 nm for the application of the nonlocal theory in the analysis of carbon nanotubes.

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