Influence of Inter-tube Connections on the Stress-Strain Behavior of Nanotube-Polymer Composites: Molecular Dynamics
Stress-strain curve of inter-tube connected carbon nanotube (CNT) reinforced polymer composite under axial loading generated from molecular dynamics simulation is presented. Comparison of the response to axial mechanical loading between this composite system with composite systems reinforced by long, continuous CNTs (replicated via periodic boundary conditions) and short, discontinuous CNTs has been made. Simulation results showed that the inter-tube connection improved the mechanical properties of short discontinuous CNTs dramatically. Though still weaker than long CNT/polymer composite, more remarkable increase in the stiffness relative to the polymer was observed in the inter-tube connected CNT/polymer composite than in the discontinuous CNT/polymer composite. The manually introduced bridge break process resulted in a stress-strain curve of ductile fracture mode, which is consistent with the experimental result.
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pp. 56-58, 1991.
[2] M. F. Yu, O. Lourie, M. J. Dyer, K. Moloni, T. F. Kelly, R. S. Ruoff,
"Strength and breaking mechanism of multiwalled carbon nanotubes
under tensile load," Science, vol. 287, pp. 637-640, 2000.
[3] A. Moisala, Q. Li, I. A. Kinloch, A. H. Windle, "Thermal and electrical
conductivity of single- and multi-walled carbon nanotube-epoxy
composites," Compos. Sci. Technol., vol. 66, pp. 1285-1288, 2006.
[4] F. H. Gojny, M. H. G. Wichmann, B. Fiedler, I. A. Kinloch, W. Bauhofer,
A. H. Windle, et al., "Evaluation and identification of electrical and
thermal conduction mechanisms in carbon nanotube/epoxy composites,"
Polymer, vol. 47, pp. 2036-2045, 2006.
[5] O. Breuer, U. Sundarraraj, "Big returns from small fibers: a review of
polymer/carbon nanotube composites," Polym. Compos., vol. 25, pp.
630-645, 2004.
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of opening and filling carbon nanotubes," Nature, vol. 372, pp. 159-162,
1994.
[7] J. Chen, M. A. Hanon, H. Hu, Y. S. Chen, A. M. Rao, P. C. Eklund, et al.,
"Solution properties of single-walled carbon nanotubes," Science, vol.
282, pp. 95-98, 1998.
[8] Y. Q. Liu, L. Gao, J. Sun, S. Zheng, L. Q. Jiang, Y. Wang, et al., "A
multi-step strategy for cutting and purification of single-walled carbon
nanotubes," Carbon, vol. 45, pp. 1972-1978, 2007.
[9] J. Chen, H. Liu, W. A. Weimer, M. D. Halls, D. H. Waldeck, G. C.
Walker, "Noncovalent engineering of carbon nanotube surfaces by rigid,
functional conjugated polymers," J. Am. Chem. Soc., vol. 124, pp.
9034-9035, 2002.
[10] A. Felten, C. Bittencourt, J. J. Pireaus, G. Van Lier, J. C. Charlier,
"Radio-frequency plasma functionalization of carbon nanotubes surface
O2, NH3, and CF4 treatments," J. Appl. Phys., vol. 98, pp. 074308, 2005.
[11] J. W. Zhang, D. Z. Jiang, "Interconnected multi-walled carbon nanotubes
reinforced polymer-matrix composites," Compos. Sci. Technol., vol. 71,
pp. 466-470, 2011.
[12] J. W. Zhang, D. Z. Jiang, H. X. Peng, "Molecular simulation of influence
of intra-tube interconnection on the interfacial characteristics of a carbon
nanotube- polyethylene composite system," unpublished.
[13] J. W. Zhang, D. Z. Jiang, H. X. Peng, "Diffusion of epoxy on a
two-dimensional sheet of carbon atoms: Molecular Dynamics
Simulations," unpublished.
[14] J. W. Zhang, D. Z. Jiang, H. X. Peng, "Improving the mechanical
properties of single-walled carbon nantube Buckypaper by intercalation
of polymer: Molecular Dynamic Simulations," unpublished.
[15] K. Mylvaganam, L. C. Zhang, "Important issues in a molecular dynamics
simulation for characterizing the mechanical properties of carbon
nanotubes," Carbon, vol. 42, pp. 2025-2032, 2004.
[16] S. J. V. Frankland, V. M. Harik, G. M. Odegard, D. W. Brenner, T. S.
Gates, "The stress-strain behavior of polymer-nanotube composites from
molecular dynamics simulation," Compos. Sci. Technol., vol. 63, pp.
1655-1661, 2003.
[17] A. Kis, G. Csanyi, J. P. Salvetat, Thien-Nga Lee, E. Couteau, A. J. Kulik,
et al., "Reinforcement of single-walled carbon nanotube bundles by
intertube bridging," Nature, vol. 3, pp. 153-157, 2004.
[18] H. Sun, "COMPASS: An ab initio force-field optimized for
condensed-phase application-Overview with details on alkane and
benzene compounds," J. Phys. Chem. B, vol. 102, pp. 7338-7364, 1998.
[19] Q. Zheng, D. Xia, Q. Xue, K. Yan, X. Gao, Q. Li, "Computational
analysis of effect of modification on the interfacial characteristics of a
carbon nanotube-polyethylene composite system," Appl. Surf. Sci., vol.
255, pp. 3534-3543, 2009.
[20] L. Yang, L. Tong, X. He, "MD simulation of carbon nanotube pullout
behavior and its use in determining model 1 delamination toughness,"
Comp. Mater. Sci., vol. 55, pp. 354-364, 2012.
[21] Q. Zheng, Q. Xue, K. Yan, X. Gao, Q. Li, L. Hao, "Effect of
chemisorptions on the interfacial bonding characteristics of carbon
nanotube-polymer composites," Polymer, vol. 49, pp. 800-808, 2008.
[22] C. Lv, Q. Xue, D. Xia, M. Ma, J. Xie, H. Chen, "Effect of chemisorptions
on the interfacial bonding characteristics of graphene-polymer
composites," J. Phys. Chem. C, vol. 114, pp. 6588-6594, 2010.
[23] Y. Jin, F. G. Yuan, "Simulation of elastic properties of single-walled
carbon nanotubes," Compos. Sci. Technol., vol. 63, pp. 1507-1515, 2003.
[1] S. Iijima, "Helical microtubules of graphitic carbon," Nature, vol. 354,
pp. 56-58, 1991.
[2] M. F. Yu, O. Lourie, M. J. Dyer, K. Moloni, T. F. Kelly, R. S. Ruoff,
"Strength and breaking mechanism of multiwalled carbon nanotubes
under tensile load," Science, vol. 287, pp. 637-640, 2000.
[3] A. Moisala, Q. Li, I. A. Kinloch, A. H. Windle, "Thermal and electrical
conductivity of single- and multi-walled carbon nanotube-epoxy
composites," Compos. Sci. Technol., vol. 66, pp. 1285-1288, 2006.
[4] F. H. Gojny, M. H. G. Wichmann, B. Fiedler, I. A. Kinloch, W. Bauhofer,
A. H. Windle, et al., "Evaluation and identification of electrical and
thermal conduction mechanisms in carbon nanotube/epoxy composites,"
Polymer, vol. 47, pp. 2036-2045, 2006.
[5] O. Breuer, U. Sundarraraj, "Big returns from small fibers: a review of
polymer/carbon nanotube composites," Polym. Compos., vol. 25, pp.
630-645, 2004.
[6] S. C. Tsang, Y. K. Chen, P. Harris, M. Green, "A simple chemical method
of opening and filling carbon nanotubes," Nature, vol. 372, pp. 159-162,
1994.
[7] J. Chen, M. A. Hanon, H. Hu, Y. S. Chen, A. M. Rao, P. C. Eklund, et al.,
"Solution properties of single-walled carbon nanotubes," Science, vol.
282, pp. 95-98, 1998.
[8] Y. Q. Liu, L. Gao, J. Sun, S. Zheng, L. Q. Jiang, Y. Wang, et al., "A
multi-step strategy for cutting and purification of single-walled carbon
nanotubes," Carbon, vol. 45, pp. 1972-1978, 2007.
[9] J. Chen, H. Liu, W. A. Weimer, M. D. Halls, D. H. Waldeck, G. C.
Walker, "Noncovalent engineering of carbon nanotube surfaces by rigid,
functional conjugated polymers," J. Am. Chem. Soc., vol. 124, pp.
9034-9035, 2002.
[10] A. Felten, C. Bittencourt, J. J. Pireaus, G. Van Lier, J. C. Charlier,
"Radio-frequency plasma functionalization of carbon nanotubes surface
O2, NH3, and CF4 treatments," J. Appl. Phys., vol. 98, pp. 074308, 2005.
[11] J. W. Zhang, D. Z. Jiang, "Interconnected multi-walled carbon nanotubes
reinforced polymer-matrix composites," Compos. Sci. Technol., vol. 71,
pp. 466-470, 2011.
[12] J. W. Zhang, D. Z. Jiang, H. X. Peng, "Molecular simulation of influence
of intra-tube interconnection on the interfacial characteristics of a carbon
nanotube- polyethylene composite system," unpublished.
[13] J. W. Zhang, D. Z. Jiang, H. X. Peng, "Diffusion of epoxy on a
two-dimensional sheet of carbon atoms: Molecular Dynamics
Simulations," unpublished.
[14] J. W. Zhang, D. Z. Jiang, H. X. Peng, "Improving the mechanical
properties of single-walled carbon nantube Buckypaper by intercalation
of polymer: Molecular Dynamic Simulations," unpublished.
[15] K. Mylvaganam, L. C. Zhang, "Important issues in a molecular dynamics
simulation for characterizing the mechanical properties of carbon
nanotubes," Carbon, vol. 42, pp. 2025-2032, 2004.
[16] S. J. V. Frankland, V. M. Harik, G. M. Odegard, D. W. Brenner, T. S.
Gates, "The stress-strain behavior of polymer-nanotube composites from
molecular dynamics simulation," Compos. Sci. Technol., vol. 63, pp.
1655-1661, 2003.
[17] A. Kis, G. Csanyi, J. P. Salvetat, Thien-Nga Lee, E. Couteau, A. J. Kulik,
et al., "Reinforcement of single-walled carbon nanotube bundles by
intertube bridging," Nature, vol. 3, pp. 153-157, 2004.
[18] H. Sun, "COMPASS: An ab initio force-field optimized for
condensed-phase application-Overview with details on alkane and
benzene compounds," J. Phys. Chem. B, vol. 102, pp. 7338-7364, 1998.
[19] Q. Zheng, D. Xia, Q. Xue, K. Yan, X. Gao, Q. Li, "Computational
analysis of effect of modification on the interfacial characteristics of a
carbon nanotube-polyethylene composite system," Appl. Surf. Sci., vol.
255, pp. 3534-3543, 2009.
[20] L. Yang, L. Tong, X. He, "MD simulation of carbon nanotube pullout
behavior and its use in determining model 1 delamination toughness,"
Comp. Mater. Sci., vol. 55, pp. 354-364, 2012.
[21] Q. Zheng, Q. Xue, K. Yan, X. Gao, Q. Li, L. Hao, "Effect of
chemisorptions on the interfacial bonding characteristics of carbon
nanotube-polymer composites," Polymer, vol. 49, pp. 800-808, 2008.
[22] C. Lv, Q. Xue, D. Xia, M. Ma, J. Xie, H. Chen, "Effect of chemisorptions
on the interfacial bonding characteristics of graphene-polymer
composites," J. Phys. Chem. C, vol. 114, pp. 6588-6594, 2010.
[23] Y. Jin, F. G. Yuan, "Simulation of elastic properties of single-walled
carbon nanotubes," Compos. Sci. Technol., vol. 63, pp. 1507-1515, 2003.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:57922", author = "Jianwei Zhang and Dazhi Jiang and Huaxin Peng and Chunqi Wang", title = "Influence of Inter-tube Connections on the Stress-Strain Behavior of Nanotube-Polymer Composites: Molecular Dynamics", abstract = "Stress-strain curve of inter-tube connected carbon nanotube (CNT) reinforced polymer composite under axial loading generated from molecular dynamics simulation is presented. Comparison of the response to axial mechanical loading between this composite system with composite systems reinforced by long, continuous CNTs (replicated via periodic boundary conditions) and short, discontinuous CNTs has been made. Simulation results showed that the inter-tube connection improved the mechanical properties of short discontinuous CNTs dramatically. Though still weaker than long CNT/polymer composite, more remarkable increase in the stiffness relative to the polymer was observed in the inter-tube connected CNT/polymer composite than in the discontinuous CNT/polymer composite. The manually introduced bridge break process resulted in a stress-strain curve of ductile fracture mode, which is consistent with the experimental result.
", keywords = "Carbon nanotube, inter-tube connection, molecular
dynamics, stress-strain curve", volume = "6", number = "6", pages = "506-4", }
