Simulation of Carbon Nanotube Pull-outWhen Bonded to a Polymer Matrix

2002 ◽  
Vol 740 ◽  
Author(s):  
S. J. V. Frankland ◽  
V. M. Harik
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Effective Viscosity ◽  
Friction Model ◽  
Dynamics Simulation ◽  
Chemical Bonds ◽  
Polyethylene Matrix ◽  
Interfacial Sliding ◽  
Pull Out ◽  
Nanotube Composites

ABSTRACTA carbon nanotube pulling through a polyethylene matrix was simulated using molecular dynamics. The interfacial sliding was characterized in terms of a nanoscale friction model, which is parametrized from the molecular dynamics simulation, and involves determining the critical pull-out force on the nanotube and the effective viscosity at the nanotube/polymer interface. Comparison was made of the pull-out behavior of non-bonded and functionalized nanotube composites. Chemical bonds between the polymer and the nanotube increased the critical pullout force, the resistance to interfacial sliding, and the interfacial viscosity.

scholarly journals Analysis of Carbon Nanotube Pull-out from a Polymer Matrix*

2002 ◽  
Vol 733 ◽  
Author(s):  
S. J. V. Frankland ◽  
V. M. Harik
Keyword(s):  
Carbon Nanotube ◽  
Polymer Matrix ◽  
Effective Viscosity ◽  
Viscosity Coefficient ◽  
Md Simulations ◽  
Friction Model ◽  
Interfacial Sliding ◽  
Pull Out ◽  
Force Relation ◽  
Linear Trends

AbstractMolecular dynamics (MD) simulations of carbon nanotube (NT) pull-out from a polymer matrix are carried out. As the NT pull-out develops in the simulation, variations in the displacement and velocities of the NT are monitored. The existence of a carbon-ring-based period in NT sliding during pull-out is identified. Linear trends in the NT velocity-force relation are observed and used to estimate an effective viscosity coefficient for interfacial sliding at the NT/polymer interface. As a result, the entire process of NT pull-out is characterized by an interfacial friction model that is based on a critical pull-out force, and an analog of Newton's friction law used to describe the NT/polymer interfacial sliding.

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.

Reinforcement Mechanisms in Polymer Nanotube Composites: Simulated Non-Bonded and Cross-Linked Systems

2000 ◽  
Vol 633 ◽  
Author(s):  
S. J. V. Frankland ◽  
A. Caglar ◽  
D. W. Brenner ◽  
M. Griebel
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Yield Strength ◽  
Load Transfer ◽  
Stress Transfer ◽  
Polyethylene Matrix ◽  
The Third ◽  
Shear Yield ◽  
Nanotube Composites ◽  
Cross Links

AbstractA summary of three simulations related to the issue of load transfer in carbon nanotube/polymer composites is given. Each simulation considers a (10,10) nanotube in a polyethylene matrix modeled with either a united-atom or fully-atomic polyethylene representation. The first simulation uses molecular dynamics to model a 100 nm nanotube in polyethylene in which the nanotube and matrix interact through weak non-bonded interactions. No permanent stress transfer is observed for this system. The second simulation estimates the shear yield strength for the nanotube in each of the model polyethylene matrices. The third simulation addresses a chemically functionalized nanotube in which there are cross-links between the nanotube and matrix. The results indicate that the cross-linked system has an enhanced shear yield strength of one to two orders of magnitude larger than the non-bonded composites.

A Molecular Dynamics Simulation Study of the Mechanical Properties of Carbon-Nanotube Reinforced Nylon 6 Composite

2013 ◽  
Vol 3 (4) ◽  
pp. 62-73 ◽  
Author(s):  
Nabila Tahreen ◽  
A.K.M. Masud
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Longitudinal Direction ◽  
Md Simulations ◽  
Nylon 6 ◽  
Dynamics Simulation ◽  
Minimization Method ◽  
Nanotube Composites ◽  
Strain Energy Minimization ◽  
Dynamics Simulations

In recent years, polymer/carbon nanotube composites have attracted a lot of attention because the polymer properties are significantly improved. In particular, intensive efforts have been directed toward synthesizing, characterizing and understanding polymer/CNT composites. In this paper, as an effort to explore the effective use of carbon nanotubes as a reinforcing material for advanced nanocomposites with polymer matrix, a single walled carbon nanotube (SWCNT) is used to reinforce Nylon 6 matrix. Molecular dynamics (MD) simulations are used to study two periodic systems - a long CNT-reinforced Nylon 6 composite and amorphous Nylon 6 matrix itself. The axial and transverse elastic moduli of the amorphous Nylon 6 matrix and nanocomposites are evaluated using constant-strain energy minimization method. The results from molecular dynamics simulations are compared with corresponding rule-of-mixture predictions. The simulation results show that CNTs significantly improve the stiffness of Nylon 6/CNT composite, especially in the longitudinal direction of the nanotube. The conventional rule-of-mixture predicts a much larger value than MD simulation for the nanocomposite.

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

2013 ◽  
Vol 3 (1) ◽  
pp. 39-51
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.

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