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.
1.
Iijima
, S.
, 1991, “Helical Microtubules of Graphitic Carbon
,” Nature
0028-0836, 354
, pp. 56
–58
.2.
Ajayan
, P. M.
, 1999, “Nanotubes From Carbon
,” Chem. Rev. (Washington, D.C.)
0009-2665, 99
, pp. 1787
–1800
.3.
Thess
, A.
, Lee
, R.
, Nikolaev
, P.
, Dai
, H.
, Petit
, P.
, Robert
, J.
, Xu
, C.
, Lee
, Y. H.
, Kim
, S. G.
, Rinzler
, A. G.
, Colbert
, D. T.
, Scuseria
, D. T.
, Fischer
, J. E.
, and Smalley
, R. E.
1996, “Crystalline Ropes of Metallic Carbon Nanotubes
,” Science
0036-8075, 273
, pp. 483
–487
.4.
Salvetat
, J. P.
, Bonard
, J. M.
, Thomson
, N. H.
, Kulik
, A. J.
, Forró
, L.
, Benoit
, W.
, and Zuppiroli
, L.
, 1999, “Mechanical Properties of Carbon Nanotubes
,” Appl. Phys. A: Mater. Sci. Process.
0947-8396, 69
, pp. 255
–260
.5.
Demczyk
, B. G.
, Wang
, Y. M.
, Cumings
, J.
, Hetman
, M.
, Han
, W.
, Zettl
, A.
, and Ritchie
, R. O.
, 2004, “Direct Mechanical Measurement of the Tensile Strength and Elastic Modulus of Multiwalled Carbon Nanotubes
,” Mater. Sci. Eng., A
0921-5093, A334
, pp. 173
–178
.6.
Zhuang
, G. S.
, Sui
, G. X.
, Sun
, Z. S.
, and Yang
, R.
, 2006, “Pseudoreinforcement Effect of Multiwalled Carbon Nanotubes in Epoxy Matrix Composites
,” J. Appl. Polym. Sci.
0021-8995, 102
(4
), pp. 3664
–3672
.7.
Dror
, Y.
, Salalha
, W.
, Khalfin
, R. L.
, Cohen
, Y.
, Yarin
, A. L.
, and Zussman
, E.
, 2003, “Carbon Nanotubes Embedded in Oriented Polymer Nanofibers by Electrospinning
,” Langmuir
0743-7463, 19
, pp. 7012
–7020
.8.
Ko
, F.
, Gogotsi
, Y.
, Ali
, A.
, Naguib
, N.
, Ye
, H.
, Yang
, G.
, Li
, C.
, and Willis
, P.
, 2003, “Electrospinning of Continuous Carbon Nanotube-Filled Nanofiber Yarns
,” Adv. Mater.
0935-9648, 15
, pp. 1161
–1165
.9.
Xie
, X. -L.
, Maia
, Y. -W.
, and Zhou
, X. -P.
, 2005, “Dispersion and Alignment of Carbon Nanotubes in Polymer Matrix: A Review
,” Mater. Sci. Eng. R.
0927-796X, 49
, pp. 89
–112
.10.
Moulin
, F.
, Devel
, M.
, and Picaud
, S.
, 2005, “Molecular Dynamics Simulations of Polarizable Nanotubes Interacting With Water
,” Phys. Rev. B
0163-1829, 71
, p. 165401
.11.
Zhu
, F.
, and Schulten
, K.
, 2003, “Water and Proton Conduction Through Carbon Nanotubes as Models for Biological Channels
,” Biophys. J.
0006-3495, 85
, pp. 236
–244
.12.
Walther
, J. H.
, Jaffe
, R.
, Halicioglu
, T.
, and Koumoutsakos
, P.
, 2001, “Carbon Nanotubes in Water: Structural Characteristics and Energetics
,” J. Phys. Chem. B
1089-5647, 105
, pp. 9980
–9987
.13.
Souza
, N. R. D.
, Kolesnikov
, A. I.
, Burnham
, C. J.
, and Loong
, C. -K.
, 2006, “Structure and Dynamics of Water Confined in Single-Wall Carbon Nanotubes
,” J. Phys. Condens. Matter
0953-8984, 18
, pp. S2321
–S2334
.14.
Luo
, M.
, and Dai
, L. L.
, 2007, “Molecular Dynamics Simulations of Surfactant and Nanoparticle Self-Assembly at Liquid-Liquid Interfaces
,” J. Phys. Condens. Matter
0953-8984, 19
, pp. 375109
–375122
.15.
Li
, L.
, Bedrov
, D.
, and Smith
, G. D.
, 2006, “Water-Induced Interactions Between Carbon Nanoparticles
,” J. Phys. Chem. B
1089-5647, 110
, pp. 10509
–10513
.16.
Wang
, J.
, White
, W. B.
, and Adair
, J. H.
, 2006, “Dispersion of SiO2-Based Nanocomposites With High Performance Liquid Chromatography
,” J. Phys. Chem. B
1089-5647, 110
(10
), pp. 4679
–4685
.17.
Chen
, H.
, Muthuraman
, H.
, Stokes
, P.
, Zou
, J.
, Liu
, X.
, Wang
, J.
, Huo
, Q.
, Khondaker
, S. I.
, and Zhai
, L.
, 2007, “Dispersion of Carbon Nanotubes and Polymer Nanocomposite Fabrication Using Trifluoroacetic Acid as a Co-Solvent
,” Nanotechnology
0957-4484, 18
, p. 415606
.18.
Moniruzzaman
, M.
, and Winey
, K. I.
, 2006, “Polymer Nanocomposites Containing Carbon Nanotubes
,” Macromolecules
0024-9297, 39
, pp. 5194
–5205
.19.
2009, NAMD Scalable Molecular Dynamics, http://www.ks.uiuc.edu/Research/namd/http://www.ks.uiuc.edu/Research/namd/.
20.
Wu
, X.
, and Brooks
, B. R.
, 2003, “Self-Guided Langevin Dynamics Simulation Method
,” Chem. Phys. Lett.
0009-2614, 381
, pp. 512
–518
.21.
Feller
, S. E.
, Zhang
, Y.
, and Pastor
, R. W.
, 1995, “Constant Pressure Molecular Dynamics Simulation: The Langevin Piston Method
,” J. Chem. Phys.
0021-9606, 103
, pp. 4613
–4621
.22.
Price
, D. J.
, and Iii
, C. L. B.
, 2004, “A Modified TIP3P Water Potential for Simulation With Ewald Summation
,” J. Chem. Phys.
0021-9606, 121
, pp. 10096
–10103
.23.
MacKerell
, A. D.
, Bashford
, D.
, Bellott
, M.
, Dunbrack
, R. L.
, Evanseck
, J. D.
, Field
, M. J.
, Fischer
, S.
, Gao
, J.
, Guo
, H.
, Ha
, S.
, Joseph-Mccarthy
, D.
, Kuchnir
, L.
, Kuczera
, K.
, Lau
, F. T. K.
, Mattos
, C.
, Michnick
, S.
, Ngo
, T.
, Nguyen
, D. T.
, Prodhom
, B.
, Reiher
, W. E.
, Roux
, B.
, Schlenkrich
, M.
, Smith
, J. C.
, Stote
, R.
, Straub
, J.
, Watanabe
, M.
, Wiorkiewicz-Kuczera
, J.
, Yin
, D.
, and Karplus
, M.
, 1998, “All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
,” J. Phys. Chem. B
1089-5647, 102
, pp. 3586
–3616
.24.
Vaisman
, L.
, Wagner
, H. D.
, and Marom
, G.
, 2006, “The Role of Surfactants in Dispersion of Carbon Nanotubes
,” Adv. Colloid Interface Sci.
0001-8686, 128-130
, pp. 37
–46
.25.
Hénin
, J.
, and Chipot
, C.
, 2004, “Overcoming Free Energy Barriers Using Unconstrained Molecular Dynamics Simulations
,” J. Chem. Phys.
0021-9606, 121
, pp. 2904
–2914
.26.
Chipot
, C.
, and Hénin
, J.
, 2005, “Exploring the Free-Energy Landscape of a Short Peptide Using an Average Force
,” J. Chem. Phys.
0021-9606, 123
, p. 244906
.27.
Darve
, E.
, Rodríguez-Gómez
, D.
, and Pohorille
, A.
, 2008, “Adaptive Biasing Force Method for Scalar and Vector Free Energy Calculations
,” J. Chem. Phys.
0021-9606, 128
, p. 144120
.28.
Richard
, C.
, Balavoine
, F.
, Schultz
, P.
, Ebbesen
, T. W.
, and Mioskowski
, C.
, 2003, “Supramolecular Self-Assembly of Lipid Derivatives on Carbon Nanotubes
,” Science
0036-8075, 300
, pp. 775
–778
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