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Predicting glass transition temperature of polyethylene/graphene nanocomposites by molecular dynamic simulation

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Abstract

The glass transition temperature of polyethylene/graphene nanocomposites was investigated by molecular dynamic simulation. The specific volumes of three systems(polyethylene, polyethylene with a small graphene sheet and two small graphene sheets) were examined as a function of temperature. We found that the glass transition temperature decreases with increasing graphene. Then the van der Waals energy changes obviously with increasing graphene and the torsion energy also plays an important role in the glass transition of polymer. The radial distribution functions of the inter-molecular carbon atoms suggest the interaction between PE and graphene weakens with increasing graphene. These indicate that graphene can prompt the motion of chain segments of polymer and decrease the glass transition temperature (T g) of polymer.

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References

  1. Angell C. A., Science. 1995, 267, 1924

    Article  CAS  Google Scholar 

  2. Strillinger F. H., Science. 1995, 267, 1935

    Article  Google Scholar 

  3. Fox T. G., Flory P. J., J. Am. Chem. Soc., 1948, 70, 2384

    Article  CAS  Google Scholar 

  4. Gibbs J. H., di Marzio E. A., J. Chem. Phys., 1958, 28, 373

    Article  CAS  Google Scholar 

  5. di Marzio E. A., Gibbs J. H., J. Polym. Sci. A. 1963, 1, 1417

    Google Scholar 

  6. Adam G., Gibbs J. H., J. Chem. Phys., 1965, 43, 139

    Article  CAS  Google Scholar 

  7. Schweizer K. S., Saltzman E. J., J. Chem. Phys., 2004, 121, 1984

    Article  CAS  Google Scholar 

  8. Grunina N. A., Belopolskaya T. V., Tsereteli G. I., J. Phys. Conference Series. 2006, 40, 105

    Article  CAS  Google Scholar 

  9. Jochem M., Korber C. H., Cryobiology. 1987, 24, 513

    Article  CAS  Google Scholar 

  10. Abu-Sharkh B. F., Comput. Theor. Polym. Sci., 2001, 11, 29

    Article  CAS  Google Scholar 

  11. Javier P., Juan B., Polymer. 2002, 43, 6049

    Article  Google Scholar 

  12. Paul W., Polymer. 2004, 45, 3901

    Article  CAS  Google Scholar 

  13. Novoselov K. S., Geim A. K., Morozov S. V., Jiang D., Zhang Y., Dubonos S. V., Grigorieva I. V., Firsov A. A., Science. 2004, 306, 666

    Article  CAS  Google Scholar 

  14. Geim A. K., Novoselov K. S., Nature Mater., 2007, 6, 183

    Article  CAS  Google Scholar 

  15. Yoo E., Kim J., Hosono E., Zhou H. S., Kudo T., Honma I., Nano Lett., 2008, 8, 2277

    Article  CAS  Google Scholar 

  16. Wang X., Zhi L., Mullen K., Nano Lett., 2007, 8, 323

    Article  Google Scholar 

  17. Vivekchand S. R. C., Rout C. S., Subrahmanyam K. S., Govindaraj A., Rao C. N. R., J. Chem. Sci., 2008, 120, 9

    Article  CAS  Google Scholar 

  18. McAllister M. J., Li J. L., Adamson D. H., Schniepp H. C., Abdala A. A., Liu J., Herrera-Alonso M., Milius D. L., Car R., Prud’homme R. K., Aksay I. A., Chem. Mater., 2007, 19, 4396

    Article  CAS  Google Scholar 

  19. Lee C., Wei X. D., Kysar J. W., Hone J., Science. 2008, 321, 385

    Article  CAS  Google Scholar 

  20. Stankovich S., Dikin D. A., Dommett G. H. B., Kohlhaas K. M., Zimney E. J., Stach E. A. Piner R. D., Nguyen S. T., Ruoff R. S., Nature. 2006, 442, 282

    Article  CAS  Google Scholar 

  21. Ansari S., Giannelis E. P., J. Polym. Sci. Part B: Polym. Phys., 2009, 47, 888

    Article  CAS  Google Scholar 

  22. Ramanathan T., Abdala A. A., Stankovich S., Dikin D. A., Alonso M. H., Piner R. D., Adamson D. H., Schniepp H. C., Chen X., Ruoff R. S., Nguyen S. T., Aksay I. A., Prud’Homme R. K., Brinson L. C., Nat. Nanotechnol., 2008, 3, 327

    Article  CAS  Google Scholar 

  23. Lee Y. R., Raghu A. V., Jeong H. M., Kim B. K., Macromol. Chem. Phys., 2009, 210, 1247

    Article  CAS  Google Scholar 

  24. Wang H., Tian H. W., Wang X. W., Qiao L., Wang S. M., Wang X. L., Chem. Res. Chinese Universities. 2011, 27(5), 857

    CAS  Google Scholar 

  25. Han D. F., Shan C. S., Guo L. P., Niu L., Han D. X., Chem. Res. Chinese Universities. 2010, 26(2), 287

    Google Scholar 

  26. Eda G., Chhowalla M., Nano Lett., 2009, 9, 814

    Article  CAS  Google Scholar 

  27. Liang J., Xu Y., Huang Y., Zhang L., Wang Y., Ma Y., Li F., Guo T., Chen Y., J. Phys. Chem. C. 2009, 113, 9921

    Article  CAS  Google Scholar 

  28. Kim H., Macosko C. W., Polymer. 2009, 50, 3797

    Article  CAS  Google Scholar 

  29. Xu J. Z., Chen C., Wang Y., Tang H., Li Z. M., Hsiao B. S., Macromolecules. 2011, 44, 2808

    Article  CAS  Google Scholar 

  30. Kim H., Abdala A. A., Macosko C. W., Macromolecules. 2010, 43, 6515

    Article  CAS  Google Scholar 

  31. Wang J. C., Wang X. B., Xu C. H., Zhang M., Shang X. P., Polym. Int., 2011, 60, 816

    Article  CAS  Google Scholar 

  32. Mamedov A. A., Kotov N. A., Prato M., Guldi D. M., Wicksted J. P., Hirsch A., Nature Mater., 2002, 1, 190

    Article  CAS  Google Scholar 

  33. Velasco-Santos C., Martinez-Hernandez A. L., Fisher F. T., Ruoff R., Castano V. M., Chem. Mater., 2003, 15, 4470

    Article  CAS  Google Scholar 

  34. Li D. X., Liu B. L., Liu Y. S., Chen C. L., Cryobiology. 2008, 56, 114

    Article  CAS  Google Scholar 

  35. Wei C. Y., Nano Lett., 2002, 2, 647

    Article  CAS  Google Scholar 

  36. Theodorou D. N., Suter U. W., Macromolecules. 1985, 18, 1467

    Article  CAS  Google Scholar 

  37. Theodorou D. N., Suter U. W., Macromolecules. 1986, 19, 139

    Article  CAS  Google Scholar 

  38. Meirovitch H., J. Chem. Phys., 1983, 79, 502

    Article  CAS  Google Scholar 

  39. Sun H., J. Phys. Chem. Part B. 1998, 102, 7338

    Article  CAS  Google Scholar 

  40. Yang J. S., Yang C. L., Wang M. S., Chen B. D., Ma X. G., Phys. Chem. Chem. Phys., 2011, 13, 15476

    Article  CAS  Google Scholar 

  41. Rappe A. K., Goddard W. A., J. Phys. Chem., 1991, 95, 3358

    Article  CAS  Google Scholar 

  42. Hoover W. G., Phys. Rev. A. 1985, 31, 1695

    Article  Google Scholar 

  43. Berendsen H. J. C., Postma J. P. M., van Gunsteren W. F., Dinola A., Haak J. R., J. Chem. Phys., 1984, 81, 3684

    Article  CAS  Google Scholar 

  44. Hildebrand J. H., Scott K. L., The Solubility of Non-electrolytes, 3rd Ed., Reinhold, New York, 1905

    Google Scholar 

  45. van Krevelen D. W., Properties of Polymers, 3rd Ed., Elsevier, Amsterdam, 1990

    Google Scholar 

  46. Hendra P. J., Jobic H. P., Holland-Moritz K. J., J. Polym. Sci. Polym. Lett. Ed., 1975, 13, 365

    Article  CAS  Google Scholar 

  47. Lam R., Geil P. H., J. Macromol. Sci. Phys. Part B. 1981, 20, 37

    Article  Google Scholar 

  48. Yang H., Li Z. S., Qian H. J., Yang Y. B., Zhang X. B., Sun C. C., Polymer. 2004, 45, 453

    Article  CAS  Google Scholar 

  49. Luo Z. L., Jiang Z. S., Polymer. 2010, 51, 291

    Article  CAS  Google Scholar 

  50. Yu K. Q., Li Z. S., Sun J. Z., Macromol. Theory Simul., 2001, 10, 624

    Article  CAS  Google Scholar 

  51. Allen M. P., Tildesley D. J., Computer Simulation of Liquids, Clarendon Press, Oxford, 1987

    Google Scholar 

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Authors and Affiliations

  1. Tianjin Key Laboratory of Structure and Performance for Functional Molecules, Key Laboratory of Inorganic-organic Hybrid Functional Material Chemistry, Ministry of Education, College of Chemistry, Tianjin Normal University, Tianjin, 300387, P. R. China

    Yan-zhen Sheng, Hua Yang & Jun-yin Li

  2. School of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, P. R. China

    Miao Sun

Authors
  1. Yan-zhen Sheng
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  2. Hua Yang
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  3. Jun-yin Li
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  4. Miao Sun
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Corresponding author

Correspondence to Hua Yang.

Additional information

Supported by the National Natural Science Foundation of China(No.20803052) and the Foundation for Young and Middle Aged Teacher of Tianjin Normal University of China(No.52XC1201).

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Sheng, Yz., Yang, H., Li, Jy. et al. Predicting glass transition temperature of polyethylene/graphene nanocomposites by molecular dynamic simulation. Chem. Res. Chin. Univ. 29, 788–792 (2013). https://doi.org/10.1007/s40242-013-2443-x

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  • DOI: https://doi.org/10.1007/s40242-013-2443-x

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