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Research Papers

Molecular Dynamics Simulations of Carbon Nanotube Interactions in Water/Surfactant Systems

[+] Author and Article Information
Nasir M. Uddin, Franco Capaldi

Department of Mechanical Engineering and Mechanics, Drexel University, Philadelphia, PA 19104

Bakhtier Farouk1

Department of Mechanical Engineering and Mechanics, Drexel University, Philadelphia, PA 19104bfarouk@coe.drexel.edu

1

Corresponding author.

J. Eng. Mater. Technol 132(2), 021012 (Feb 19, 2010) (5 pages) doi:10.1115/1.4000231 History: Received May 25, 2009; Revised August 27, 2009; Published February 19, 2010; Online February 19, 2010

The properties of nanocomposite materials depend on the dispersion of the nanoparticles/nanofibers within the matrix. The addition of surfactants and varied processing techniques are used to increase the dispersion of the nanoparticles in the final composite. A method for the quantitative prediction of the interactions between nanoparticles in solution would aid in the design of processing schedules. In this study, molecular dynamics simulations are used to compute for the potential of mean force as a function of the distance and orientation between a pair of single-walled carbon nanotubes (CNTs) in water. An adaptive biasing force method is used to speed up the calculations. Simulation results show that CNT orientation and the addition of surfactant can significantly affect CNT interactions and inturn dispersion.

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Copyright © 2010 by American Society of Mechanical Engineers
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Figures

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Figure 1

Schematic of the orientation of two CNTs

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Figure 2

A snapshot of the simulation cell showing two CNTs in H2O at CNT orientation θ=0

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Figure 3

Sample frequencies as a function of interatomic distance between the center of mass of CNTs at different CNT orientations (θ=0 deg, 20 deg, 45 deg, and 90 deg)

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Figure 4

Potential of mean force W as a function of interatomic distance r between the center of mass of CNTs at different CNT orientations (θ=0 deg, 20 deg, 45 deg, and 90 deg)

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Figure 5

Periodic image of two CNTs with van der Waals representation showing the configuration, which gives a minimum potential of mean force

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Figure 6

The correlation for PMF as a function of r and θ is plotted against the simulation data for θ=0 deg, 20 deg, 45 deg, and 90 deg

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Figure 7

Initial system configuration (a) without water, (b) with water, of two CNTs and surfactant SDS (C12H25SO4Na) molecules at CNT orientation θ=0. The oxygen, sulfur, hydrocarbon groups, carbon, and sodium ions are drawn as spheres while bonds are drawn as cylinders.

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Figure 8

(a) Initial and (b) final (at equilibrium) system configuration of CNTs and four SDS molecules (for clarity, water molecules are not shown) at CNT orientation θ=0 and ϕ=0

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Figure 9

Potential of mean force W(r) for two carbon nanotubes in a water and a water/surfactant system as a function of the separation between their centers of mass r for θ=0 and ϕ=0

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