Molecular Dynamics Simulation of Single-Walled Carbon Nanotube – PMMA Interaction

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Mechanical performance of nanocomposites is strongly dependent on the interaction properties between the matrix and the reinforcement. Therefore, the aim of this work is to investigate the carbon nanotube – polymer interaction in nanocomposites. With the ever-increasing power of computers, and enormous advantage of parallel computing techniques, molecular dynamics is the favourite technique to simulate various atomic and molecular systems for this application. In order to simulate nanocomposites using molecular dynamics techniques, a stepwise approach was followed. First, a single-walled carbon nanotube was modelled as the reinforcing material. The validity of the model was examined by applying simple tension boundary conditions and comparing the results with the literature. Next, PMMA chains, with different geometries and molecular weights, were modelled employing the chemical potentials extracted from the literature. The last step included the modelling of the nanotubes surrounded by the matrix material and the investigation of the energy minimization for the system. Based on the results, the non-covalent interaction energy between a single-walled carbon nanotube and the PMMA matrix was obtained.

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Periodical:

Journal of Nano Research (Volumes 18-19)

Pages:

117-128

Citation:

M. Rahmat and P. Hubert, "Molecular Dynamics Simulation of Single-Walled Carbon Nanotube – PMMA Interaction", Journal of Nano Research, Vols. 18-19, pp. 117-128, 2012

Online since:

July 2012

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$38.00

[1] R.E. Gorga, et al., The importance of interfacial design at the carbon nanotube/polymer composite interface, Journal of Applied Polymer Science, 102 (2) (2006) 1413.

[2] C. Velasco-Santos, et al., Improvement of Thermal and Mechanical Properties of Carbon Nanotube Composites through Chemical Functionalization, Chemistry of Materials, 15 (23) (2003) 4470.

[3] J.N. Coleman, et al., Improving the mechanical properties of single-walled carbon nanotube sheets by intercalation of polymeric adhesives, Applied Physics Letters, 82 (11) (2003) 1682.

DOI: https://doi.org/10.1063/1.1559421

[4] A.S. dos Santos, et al., Morphology, thermal expansion, and electrical conductivity of multiwalled carbon nanotube/epoxy composites, Journal of Applied Polymer Science, 108 (2) (2008) 979.

DOI: https://doi.org/10.1002/app.27614

[5] A. Nish, et al., Highly selective dispersion of single-walled carbon nanotubes using aromatic polymers, Nat Nano, 2 (10) (2007) 640.

DOI: https://doi.org/10.1038/nnano.2007.290

[6] J. Zhu, et al., Improving the Dispersion and Integration of Single-Walled Carbon Nanotubes in Epoxy Composites through Functionalization, Nano Letters, 3 (8) (2003) 1107.

[7] R. Yerushalmi-Rozen and I. Szleifer, Utilizing polymers for shaping the interfacial behavior of carbon nanotubes, Soft Matter, 2 (1) (2006) 24.

DOI: https://doi.org/10.1039/b513344k

[8] T. Fukuda, F. Arai, and L. Dong, Assembly of nanodevices with carbon nanotubes through nanorobotic manipulations, Proceedings of the IEEE, 91 (11) (2003) 1803.

DOI: https://doi.org/10.1109/jproc.2003.818334

[9] P.J.F. Harris, Carbon nanotubes and related structures: new materials for the twenty-first century, Cambridge University Press, Cambridge, United Kingdom, (1999).

[10] S.J.V. Frankland, et al., The stress-strain behavior of polymer-nanotube composites from molecular dynamics simulation, Composites Science and Technology, 63 (11) (2003) 1655.

DOI: https://doi.org/10.1016/s0266-3538(03)00059-9

[11] S.J.V. Frankland, et al., Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube-polymer interfaces, Journal of Physical Chemistry B, 106 (12) (2002) 3046.

DOI: https://doi.org/10.1021/jp015591+

[12] M. in het Panhuis, et al., Selective interaction in a polymer-single-wall carbon nanotube composite, Journal of Physical Chemistry B, 107 (2) (2003) 478.

[13] S.J.V. Frankland and V.M. Harik, Analysis of carbon nanotube pull-out from a polymer matrix, Surface Science, 525 (1-3) (2003) 103-108.

DOI: https://doi.org/10.1016/s0039-6028(02)02532-3

[14] J. Gou, et al., Computational analysis of effect of single-walled carbon nanotube rope on molecular interaction and load transfer of nanocomposites, Composites Part B: Engineering, 36 (6-7) (2005) 524.

DOI: https://doi.org/10.1016/j.compositesb.2005.02.004

[15] Z. Liang, et al., Investigation of molecular interactions between (10, 10) single-walled nanotube and Epon 862 resin/DETDA curing agent molecules, Materials Science and Engineering A, 365 (1-2) (2004) 228.

DOI: https://doi.org/10.1016/j.msea.2003.09.032

[16] R.W. Friddle, et al., Single functional group interactions with individual carbon nanotubes, Nat Nano, 2 (11) (2007) 692.

[17] A.H. Barber, et al., Interfacial fracture energy measurements for multi-walled carbon nanotubes pulled from a polymer matrix, Composites Science and Technology, 64 (15 SPEC ISS) (2004) 2283.

DOI: https://doi.org/10.1016/j.compscitech.2004.01.023

[18] M.A. Poggi, L.A. Bottomley, and P.T. Lillehei, Measuring the adhesion forces between alkanethiol-modified AFM cantilevers and single walled carbon nanotubes, Nano Letters, 4 (1) (2004) 61.

DOI: https://doi.org/10.1021/nl0348701

[19] L. Xiaojun, et al., Direct measurements of interactions between polypeptides and carbon nanotubes, Journal of Physical Chemistry B, 110 (25) (2006) 12621.

[20] A.H. Barber, S.R. Cohen, and H.D. Wagner, Measurement of carbon nanotube-polymer interfacial strength, Applied Physics Letters, 82 (23) (2003) 4140.

DOI: https://doi.org/10.1063/1.1579568

[21] M. Rahmat and P. Hubert, Interaction Stress Measurement Using Atomic Force Microscopy: A Stepwise Discretization Method, The Journal of Physical Chemistry C, 114 (35) (2010) 15029.

DOI: https://doi.org/10.1021/jp104993f

[22] M. Cho and S. Yang, Multi-scale analysis to characterize mechanical properties of nanoparticle/polymer composites, 49th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials, Schaumburg, IL, (2008).

DOI: https://doi.org/10.2514/6.2008-2101

[23] R.W. Haskins, et al., Tight-binding molecular dynamics study of the role of defects on carbon nanotube moduli and failure, Journal of Chemical Physics, 127 (7) (2007) 074708.

DOI: https://doi.org/10.1063/1.2756832

[24] T.S. Gates, et al., Computational materials: Multi-scale modeling and simulation of nanostructured materials, Composites Science and Technology, 65 (15-16 SPEC ISS) (2005) 2416.

DOI: https://doi.org/10.1016/j.compscitech.2005.06.009

[25] A. Soldera, Energetic analysis of the two PMMA chain tacticities and PMA through molecular dynamics simulations, Polymer, 43 (15) (2002) 4269.

DOI: https://doi.org/10.1016/s0032-3861(02)00240-9

[26] J. Tersoff, Modeling solid-state chemistry: interatomic potentials for multicomponent systems, Physical Review B (Condensed Matter), 39 (8) (1989) 5566.

DOI: https://doi.org/10.1103/physrevb.39.5566

[27] W. Bao, C. Zhu, and W. Cui, Simulation of Young's modulus of single-walled carbon nanotubes by molecular dynamics, Physica B, 352 (1-4) (2004) 156.

DOI: https://doi.org/10.1016/j.physb.2004.07.005

[28] B.I. Yakobson, et al., High strain rate fracture and C-chain unraveling in carbon nanotubes, Computational Materials Science, 8 (4) (1997) 341.

DOI: https://doi.org/10.1016/s0927-0256(97)00047-5

[29] J.E. Mark, Physical properties of polymers handbook, Second ed, Springer, (2007).

[30] G.M. Odegard, et al., Constitutive modeling of nanotube-reinforced polymer composites, Composites Science and Technology, 63 (11) (2003) 1671.

DOI: https://doi.org/10.1016/s0266-3538(03)00063-0

[31] S.L. Mayo, B.D. Olafson, and W.A. Goddard, III, DREIDING: a generic force field for molecular simulations, Journal of Physical Chemistry, 94 (26) (1990) 8897.

DOI: https://doi.org/10.1021/j100389a010

[32] S.S. Tallury and M.A. Pasquinelli, Molecular Dynamics Simulations of Flexible Polymer Chains Wrapping Single-Walled Carbon Nanotubes, The Journal of Physical Chemistry B, 114 (12) (2010) 4122.

DOI: https://doi.org/10.1021/jp908001d

[33] M. Al-Haik, M.Y. Hussaini, and H. Garmestani, Adhesion energy in carbon nanotube-polyethylene composite: Effect of chirality, Journal of Applied Physics, 97 (7) (2005) 074306.

DOI: https://doi.org/10.1063/1.1868060

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