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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e-mail: bfarouk@coe.drexel.edu
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April 2010
Research Papers
Molecular Dynamics Simulations of Carbon Nanotube Interactions in Water/Surfactant Systems
Nasir M. Uddin,
Nasir M. Uddin
Department of Mechanical Engineering and Mechanics,
Drexel University
, Philadelphia, PA 19104
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Franco Capaldi,
Franco Capaldi
Department of Mechanical Engineering and Mechanics,
Drexel University
, Philadelphia, PA 19104
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Bakhtier Farouk
Bakhtier Farouk
Department of Mechanical Engineering and Mechanics,
e-mail: bfarouk@coe.drexel.edu
Drexel University
, Philadelphia, PA 19104
Search for other works by this author on:
Nasir M. Uddin
Department of Mechanical Engineering and Mechanics,
Drexel University
, Philadelphia, PA 19104
Franco Capaldi
Department of Mechanical Engineering and Mechanics,
Drexel University
, Philadelphia, PA 19104
Bakhtier Farouk
Department of Mechanical Engineering and Mechanics,
Drexel University
, Philadelphia, PA 19104e-mail: bfarouk@coe.drexel.edu
J. Eng. Mater. Technol. Apr 2010, 132(2): 021012 (5 pages)
Published Online: February 19, 2010
Article history
Received:
May 25, 2009
Revised:
August 27, 2009
Online:
February 19, 2010
Published:
February 19, 2010
Citation
Uddin, N. M., Capaldi, F., and Farouk, B. (February 19, 2010). "Molecular Dynamics Simulations of Carbon Nanotube Interactions in Water/Surfactant Systems." ASME. J. Eng. Mater. Technol. April 2010; 132(2): 021012. https://doi.org/10.1115/1.4000231
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