scholarly journals Thermomechanical Behavior of Bone-Shaped SWCNT/Polyethylene Nanocomposites via Molecular Dynamics

Materials ◽  
2021 ◽  
Vol 14 (9) ◽  
pp. 2192
Author(s):  
Georgios I. Giannopoulos ◽  
Stylianos K. Georgantzinos
Keyword(s):  
Molecular Dynamics ◽  
Thermomechanical Behavior ◽  
Covalent Bonds ◽  
Single Walled Carbon ◽  
Thermomechanical Characteristics ◽  
Unique Shape ◽  
Basic Temperature ◽  
Temperature Dependent Properties ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

In the present study, the thermomechanical effects of adding a newly proposed nanoparticle within a polymer matrix such as polyethylene are being investigated. The nanoparticle is formed by a typical single-walled carbon nanotube (SWCNT) and two equivalent giant carbon fullerenes that are attached with the nanotube edges through covalent bonds. In this way, a bone-shaped nanofiber is developed that may offer enhanced thermomechanical characteristics when used as a polymer filler, due to each unique shape and chemical nature. The investigation is based on molecular dynamics simulations of the tensile stress–strain response of polymer nanocomposites under a variety of temperatures. The thermomechanical behavior of the bone-shaped nanofiber-reinforced polyethylene is compared with that of an equivalent nanocomposite filled with ordinary capped single-walled carbon nanotubes, in order to reach some coherent fundamental conclusions. The study focuses on the evaluation of some basic, temperature-dependent properties of the nanocomposite reinforced with these innovative bone-shaped allotropes of carbon.

scholarly journals On the Vibration of Single-Walled Carbon Nanocones: Molecular Mechanics Approach versus Molecular Dynamics Simulations

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
R. Ansari ◽  
A. Momen ◽  
S. Rouhi ◽  
S. Ajori
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Natural Frequency ◽  
Structural Method ◽  
Covalent Bonds ◽  
Carbon Nanocones ◽  
Single Walled Carbon ◽  
Vibrational Behavior ◽  
Dynamics Simulations

The vibrational behavior of single-walled carbon nanocones is studied using molecular structural method and molecular dynamics simulations. In molecular structural approach, point mass and beam elements are employed to model the carbon atoms and the connecting covalent bonds, respectively. Single-walled carbon nanocones with different apex angles are considered. Besides, the vibrational behavior of nanocones under various types of boundary conditions is studied. Predicted natural frequencies are compared with the existing results in the literature and also with the ones obtained by molecular dynamics simulations. It is found that decreasing apex angle and the length of carbon nanocone results in an increase in the natural frequency. Comparing the vibrational behavior of single-walled carbon nanocones under different boundary conditions shows that the effect of end condition on the natural frequency is more prominent for nanocones with smaller apex angles.

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