MOLECULAR DYNAMICS SIMULATION OF POLYMER/CARBON NANOTUBE COMPOSITES

2013 ◽  
Vol 4 (1) ◽  
pp. 29-45
Author(s):  
Sumit Sharma ◽  
Rakesh Chandra ◽  
Pramod Kumar ◽  
Navin Kumar
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Nanotube Composites ◽  
Carbon Nanotube Composites

A Molecular Dynamics Simulation Study of the Mechanical Properties of Carbon-Nanotube Reinforced Polystyrene Composite

2014 ◽  
pp. 466-477
Author(s):  
Nabila Tahreen ◽  
K. M. Masud
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Longitudinal Direction ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Minimization Method ◽  
Polymer Properties ◽  
Polystyrene Matrix ◽  
Nanotube Composites ◽  
Strain Energy Minimization

In recent years, polymer/carbon nanotube composites have attracted increased attention because the polymer properties have significantly improved. In this paper, a single walled carbon nanotube (SWCNT) is used to reinforce polystyrene matrix. Molecular dynamics (MD) simulations are used to study two periodic systems - a long CNT-reinforced polystyrene composite and amorphous polystyrene matrix itself. The axial and transverse elastic moduli of the amorphous polystyrene matrix and nanocomposites are evaluated using constant-strain energy minimization method. The results from MD simulations are compared with corresponding rule-of-mixture predictions. The simulation results show that CNTs significantly improve the stiffness of polystyrene/CNT composite, especially in the longitudinal direction of the nanotube. Polystyrene posses a strong attractive interaction with the surface of the SWCNT and therefore play an important role in providing effective adhesion. The conventional rule-of-mixture predicts a smaller value than MD simulation where there are strong interfacial interactions. Here the authors report a study on the interfacial characteristics of a CNT-PS composite system through MD simulations and continuum mechanics.

Effect of temperature on properties of aluminum/single-walled carbon nanotube nanocomposite by molecular dynamics simulation

2019 ◽  
Vol 234 (2) ◽  
pp. 635-642 ◽  
Author(s):  
Mohsen Motamedi ◽  
AH Naghdi ◽  
SK Jalali
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Strain Curve ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Metal Composite

Composite materials have become popular because of high mechanical properties and lightweight. Aluminum/carbon nanotube is one of the most important metal composite. In this research, mechanical properties of aluminum/carbon nanotube composite were obtained using molecular dynamics simulation. Then, effect of temperature on stress–strain curve of composite was studied. The results showed by increasing temperature, the Young’s modulus of composite was decreased. More specifically increasing the temperature from 150 K to 620 K, decrease the Young’s modulus to 11.7%. The ultimate stress of composite also decreased by increasing the temperature. A continuum model of composite was presented using finite element method. The results showed the role of carbon nanotube on strengthening of composite.

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