Molecular modeling study of the structure and stability of polymer/carbon nanotube interfaces

Polymer

Volumn 53, Issue 24, 2012, Pages 5480-5490

  Minoia, Andrea ^a   Chen, Liping ^a   Beljonne, David ^a   Lazzaroni, Roberto ^a  

^a UNIVERSITY OF MONS   (Belgium)

Author keywords

Interfaces; Modeling; Polymer nanocomposites

Indexed keywords

CHEMICAL STABILITY; INTERFACES (MATERIALS); LAMELLAR STRUCTURES; MODELS; MOLECULAR MODELING; NANOCOMPOSITES; POLYMER MELTS; YARN;

ENERGETIC PROPERTIES; INTERFACE STABILITIES; MOLECULAR MODELING STUDIES; NANOTUBE DIAMETERS; NANOTUBE FUNCTIONALIZATION; NANOTUBE STRUCTURE; POLYMER MOLECULAR WEIGHT; POLYMER NANOCOMPOSITE;

CARBON NANOTUBES;

EID: 84868341171     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2012.09.042     Document Type: Article

References (46)

1. S. Iijima Helical microtubules of graphitic carbon Nature 354 1991 56 58
2. H.W. Lee, Y. Yoon, S. Park, J.H. Oh, S. Hong, and L.S. Liyanage Selective dispersion of high purity semiconducting single-walled carbon nanotubes with regioregular poly(3-alkylthiophene)s Nat Commun 2 2011 541 548
3. J. Coleman, U. Khan, W. Blau, and Y. Gunko Small but strong: a review of the mechanical properties of carbon nanotube-polymer composites Carbon 44 2006 1624 1652
4. D. Tasis, N. Tagmatarchis, A. Bianco, and M. Prato Chemistry of carbon nanotubes Chem Rev 106 2006 1105 1136
5. M. Cadek, J.N. Coleman, K.P. Ryan, V. Nicolosi, G. Bister, and A. Fonseca Reinforcement of polymers with carbon nanotubes: the role of nanotube surface area Nano Lett 4 2004 353 356
6. A. Beigbeder, M. Linares, M. Devalckenaere, P. Degée, M. Claes, and D. Beljonne CH- interactions as the driving force for silicone-based nanocomposites with exceptional properties Adv Mater 20 2008 1003 1007
7. T. Kar, H.F. Bettinger, S. Scheiner, and A.K. Roy Noncovalent stacking and CH - interactions of aromatics on the surface of single-wall carbon nanotubes: an MP2 study J Phys Chem C 112 2008 20070 20075
8. C. Wei Radius and chirality dependent conformation of polymer molecule at nanotube interface Nano Lett 6 2006 1627 1631
9. F. Meyer, A. Minoia, J.M. Raquez, M. Spasova, R. Lazzaroni, and P. Dubois Poly(amino-methacrylate) as versatile agent for carbon nanotube dispersion: an experimental, theoretical and application study J Mater Chem 20 2010 6873
10. H. Yang, Y. Chen, Y. Liu, W.S. Cai, and Z.S. Li Molecular dynamics simulation of polyethylene on single wall carbon nanotube J Chem Phys 127 2007 094902
11. M. Yang, V. Koutsos, and M. Zaiser Interactions between polymers and carbon nanotubes: a molecular dynamics study J Phys Chem B 109 2005 10009 10014
12. Q. Zheng, Q. Xue, K. Yan, L. Hao, Q. Li, and X. Gao Investigation of molecular interactions between SWNT and polyethylene/polypropylene/polystyrene/ polyaniline molecules J Phys Chem C 111 2007 4628 4635
13. Q. Zheng, D. Xia, Q. Xue, K. Yan, X. Gao, and Q. Li Computational analysis of effect of modification on the interfacial characteristics of a carbon nanotube-polyethylene composite system Appl Surf Sci 255 2009 3534 3543
14. S.S. Tallury, and M.A. Pasquinelli Molecular dynamics simulations of flexible polymer chains wrapping single-walled carbon nanotubes J Phys Chem B 114 2010 4122 4129
15. S.S. Tallury, and M.A. Pasquinelli Molecular dynamics simulations of polymers with stiff backbones interacting with single-walled carbon nanotubes J Phys Chem B 114 2010 9349 9355
16. K. Liao, and S. Li Interfacial characteristics of a carbon nanotube-polystyrene composite system Appl Phys Lett 79 2001 4225 4227
17. P. Verge, S. Benali, L. Bonnaud, A. Minoia, M. Mainil, and R. Lazzaroni Eur Polym J 2012 1 9
18. V. Mittal Polymer nanotube nanocomposites: synthesis, properties and applications 2010 Wiley New York
19. H. Berendsen, D. van der Spoel, and R. van Drunen GROMACS: a message-passing parallel molecular dynamics implementation Comput Phys Commun 91 1995 43 56
20. W. Jorgensen, D. Maxwell, and J. Tirado-Rives Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids J Am Chem Soc 118 1996 11225 11236
21. W. Jorgensen, and J. Tirado-Rives The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin J Am Chem Soc 110 1988 1657 1666
22. C.D. Sherrill, B.G. Sumpter, M.O. Sinnokrot, M.S. Marshall, E.G. Hohenstein, and R.C. Walker Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions J Comput Chem 30 2009 2187 2193
23. M. Nishio, M. Hirota, and Y. Umezawa The CH/π interaction: evidence, nature and consequences 1998 Wiley-VCH New York
24. G. Kresse, and J. Hafner Ab initio molecular dynamics for liquid metals Phys Rev B 47 1993 558
25. G. Kresse, and J. Hafner Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Phys Rev B 49 1994 14251 14269
26. G. Kresse, and J. Furthmüller Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Computational Mater Sci 6 1996 15 50
27. J. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 1996 3865 3868
28. G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys Rev B 59 1999 1758
29. S. Grimme Semiempirical GGA-type density functional constructed with a long-range dispersion correction J Comput Chem 27 2006 1787 1799
30. D. Evans, and B. Holian The nose-hoover thermostat J Chem Phys 83 1985 4069 4074
31. B. Hess, H. Bekker, H. Berendsen, and J. Fraaije LINCS: a linear constraint solver for molecular simulations J Comput Chem 18 1997 1463 1472
32. D. Mawhinney, V. Naumenko, A. Kuznetsova, J. Yates Jr., J. Liu, and R. Smalley Surface defect site density on single walled carbon nanotubes by titration Chem Phys Lett 324 2000 213 216
33. B. Hess Determining the shear viscosity of model liquids from molecular dynamics simulations J Chem Phys 116 2002 209
34. H. Flyvbjerg, and H.G. Petersen Error estimates on averages of correlated data J Chem Phys 91 1989 461
35. Grossfield A, Zuckerman DM. Annual reports in computational chemistry, vol. 5 of Annual reports in computational chemistry, Elsevier, Elsevier edition, 2009.
36. R. Haggenmueller, J.E. Fischer, and K.I. Winey Single wall carbon nanotube/polyethylene nanocomposites: nucleating and templating polyethylene crystallites Macromolecules 39 2006 2964 2971
37. M. Trujillo, M.L. Arnal, A.J. Müller, E. Laredo, S. Bredeau, and D. Bonduel Thermal and morphological characterization of nanocomposites prepared by in-situ polymerization of high-density polyethylene on carbon nanotubes Macromolecules 40 2007 6268 6276
38. J.F. Vega, J. Martínez-Salazar, M. Trujillo, M.L. Arnal, A.J. Müller, and S. Bredeau Rheology, processing, tensile properties, and crystallization of polyethylene/carbon nanotube nanocomposites Macromolecules 42 2009 4719 4727
39. C.N. Rochette, S. Rosenfeldt, K. Henzler, F. Polzer, M. Ballauff, and Q. Tong Annealing of single lamella nanoparticles of polyethylene Macromolecules 44 2011 4845 4851
40. C.H.M. Weber, A. Chiche, G. Krausch, S. Rosenfeldt, M. Ballauff, and L. Harnau Single lamella nanoparticles of polyethylene Nano Lett 7 2007 2024 2029
41. M. in het Panhuis, A. Maiti, A.B. Dalton, A. van den Noort, J.N. Coleman, and B. McCarthy Selective interaction in a polymer-single-wall carbon nanotube composite J Phys Chem B 107 2003 478 482
42. R. Murphy, J.N. Coleman, M. Cadek, B. McCarthy, M. Bent, and A. Drury High-yield, nondestructive purification and quantification method for multiwalled carbon nanotubes J Phys Chem B 106 2002 3087 3091
43. T. Yang, S. Berber, J.-F. Liu, G.P. Miller, and D. Tománek Self-assembly of long chain alkanes and their derivatives on graphite J Chem Phys 128 2008 124709
44. H. Tadokoro Structure of crystalline polymers 1979 Wiley-Interscience New York
45. B. Montanari, and R. Jones Density functional study of crystalline polyethylene Chem Phys Lett 272 1997 347 352
46. C.W. Bunn The crystal structure of long-chain normal paraffin hydrocarbons. The "shape" of the ¡ch2 group Trans Faraday Soc 35 1939 482 491