Analysis of elastic wave in carbon nanotubes using continuum mechanics and molecular dynamic simulations

2009 ◽  
Author(s):  
Yan-Gao Hu ◽  
K. M. Liew ◽  
Q. Wang
Keyword(s):  
Carbon Nanotubes ◽  
Elastic Wave ◽  
Molecular Dynamic ◽  
Continuum Mechanics ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

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.

Torsional Vibration Analysis of Carbon Nanotubes Based on the Strain Gradient Theory and Molecular Dynamic Simulations

2013 ◽  
Vol 135 (5) ◽  
Author(s):  
R. Ansari ◽  
R. Gholami ◽  
S. Ajori
Keyword(s):  
Carbon Nanotubes ◽  
Boundary Conditions ◽  
Molecular Dynamic ◽  
Strain Gradient ◽  
Torsional Vibration ◽  
Strain Gradient Theory ◽  
Gradient Theory ◽  
Length Scale ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

In the current study, the torsional vibration of carbon nanotubes is examined using the strain gradient theory and molecular dynamic simulations. The model developed based on this gradient theory enables us to interpret size effect through introducing material length scale parameters. The model accommodates the modified couple stress and classical models when two or all material length scale parameters are set to zero, respectively. Using Hamilton's principle, the governing equation and higher-order boundary conditions of carbon nanotubes are obtained. The generalized differential quadrature method is utilized to discretize the governing differential equation of the present model along with two boundary conditions. Then, molecular dynamic simulations are performed for a series of carbon nanotubes with different aspect ratios and boundary conditions, the results of which are matched with those of the present strain gradient model to extract the appropriate value of the length scale parameter. It is found that the present model with properly calibrated value of length scale parameter has a good capability to predict the torsional vibration behavior of carbon nanotubes.

Study of PE and iPP orientations on the surface of carbon nanotubes by using molecular dynamic simulations

2013 ◽  
Vol 39 (12) ◽  
pp. 1013-1021 ◽  
Author(s):  
Guiying Zong ◽  
Wei Zhang ◽  
Nanying Ning ◽  
Changyu Tang ◽  
Mingbo Yang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

scholarly journals Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

2021 ◽  
Vol 125 (5) ◽  
pp. 1487-1502
Author(s):  
Stephan Mohr ◽  
Felix Hoevelmann ◽  
Jonathan Wylde ◽  
Natascha Schelero ◽  
Juan Sarria ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Gas Hydrate ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations
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