Skip to main content
SpringerLink
Log in

Dynamics of polypropylene chains in their binary blends of different stereochemical sequences studied by Monte Carlo simulations

  • Papers
  • Published:
Chinese Journal of Polymer Science Aims and scope Submit manuscript

Abstract

The conformational and dynamic properties of polypropylene (PP) for both pure melts and blends with different chain tacticity were investigated by Monte Carlo simulation of isotactic (iPP), atactic (aPP) and syndiotactic (sPP) polypropylenes. The simulation of coarse-grained PP models was performed on a high coordination lattice incorporating short- and long-range intramolecular interactions from the rotational isomeric state (RIS) model and Lennard-Jones (LJ) potential function of propane pairs, respectively. The dynamics of chains in binary PP/PP mixture were investigated with the composition of C150H302 with different chain taciticity. The diffusion rates of PP with different stereochemistry are generally in the order as: iPP > aPP ≫ sPP. For PP/PP blends with 50:50 wt% binary mixtures, immiscibility was observed when sPP was introduced into the mixtures. The diffusion rate of iPP and aPP became slower after mixing, while sPP diffuses significantly faster in the binary mixtures. The mobility of PP chains depends on both intramolecular (molecular size and chain stiffness) and intermolecular (chain packing) interactions. The effect of intramolecular contribution is greater than that of intermolecular contribution for iPP and aPP chains in binary mixtures. For sPP chain, intermolecular interaction has greater influence on the dynamics than intramolecular contribution.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Brown, P., Ying, S. and Yang, J., AUTEX Research J., 2002, 2(2): 8

    Google Scholar 

  2. Eidelman, N. and Carl G. Simon, J., J. Res. Natl. Inst. Stand. Technol., 2004, 109(2): 13

    Article  Google Scholar 

  3. Leung, B.O., Hitchcock, A.P., Brash, J.L., Scholl, A. and Doran, A., Macromolecules, 2009, 42(5): 6

    Article  Google Scholar 

  4. Wang, B., Cai, J., Liu, H. and Hu, Y., Chin. J. Chem. Eng., 2001, 9(2): 156

    CAS  Google Scholar 

  5. Peng, C.J., Li, J.K., Liu, H.L. and Hu, Y., Chin. J. Chem. Eng., 2004, 12(3): 357

    CAS  Google Scholar 

  6. Krishnamoorti, R., Graessley, W.W., Balsara, N.P. and Lohse, D.J., J. Chem. Phys., 1994, 100(5): 11

    Article  Google Scholar 

  7. Krishnamoorti, R., Graessley, W.W., Balsara, N.P. and Lohse, D.J., Macromolecules, 1994, 27(11): 3073

    Article  CAS  Google Scholar 

  8. Krishnamoorti, R., Graessley, W.W., Fetters, L.J., Garner, R.T. and Lohse, D.J., Macromolecules, 1995, 28(4): 1252

    Article  CAS  Google Scholar 

  9. Graessley, W.W., Krishnamoorti, R., Reichart, G.C., Balsara, N.P., Fetters, L.J. and Lohse, D.J., Macromolecules, 1995, 28(4): 1260

    Article  CAS  Google Scholar 

  10. Krishnamoorti, R., Graessley, W.W., Dee, G.T., Walsh, D.J., Fetters, L.J. and Lohse, D.J., Macromolecules, 1996, 29(1): 367

    Article  CAS  Google Scholar 

  11. Graessley, W.W., Krishnamoorti, R., Balsara, N.P., Fetters, L.J., Lohse, D.J., Schulz, D.N. and Sissano, J.A., Macromolecules, 1993, 26(5): 1137

    Article  CAS  Google Scholar 

  12. Graessley, W.W., Krishnamoorti, R., Balsara, N.P., Fetters, L.J., Lohse, D.J., Schulz, D.N. and Sissano, J.A., Macromolecules, 1994, 27(9): 2574

    Article  CAS  Google Scholar 

  13. Londono, J.D., Narten, A.H., Wignall, G.D., Honnell, K.G., Hsieh, E.T., Johnson, T.W. and Bates, F. S., Macromolecules, 1994, 27(10): 2864

    Article  CAS  Google Scholar 

  14. Greenberg, C.C., Foster, M.D., Turner, C.M., Corona-Galvan, S., Cloutet, E., Butler, P.D., Hammouda, B. and Quirk, R.P., Polymer, 1999, 40(16): 4713

    Article  CAS  Google Scholar 

  15. Choi, P., Blom, H.P., Kavassalis, T.A. and Rudin, A., Macromolecules, 1995, 28(24): 8247

    Article  CAS  Google Scholar 

  16. Freischmidt, H.M., Shanks, R.A., Moad, G. and Uhlherr, A., J. Polym. Sci. Part B: Polym. Phys., 2001, 39(16): 1803

    Article  CAS  Google Scholar 

  17. Teh, J.W., Rudin, A. and Keung, J.C., Adv. Polym. Technol., 1994, 13(1): 1

    Article  CAS  Google Scholar 

  18. Ballard, D.G.H., Cunningham, A. and Schelten, J., Polymer, 1977, 18(3): 259

    Article  CAS  Google Scholar 

  19. Aharoni, S.M., Kramer, V. and Vernick, D.A., Macromolecules, 1979, 12(2): 265

    Article  CAS  Google Scholar 

  20. Wignall, G.D., Child, H.R. and Samuels, R.J., Polymer, 1982, 23(7): 957

    Article  CAS  Google Scholar 

  21. Akten, E.D. and Mattice, W.L., Macromolecules, 2001, 34(10): 3389

    Article  CAS  Google Scholar 

  22. Rajasekaran, J.J., Curro, J.G. and Honeycutt, J.D., Macromolecules, 1995, 28(20): 6843

    Article  CAS  Google Scholar 

  23. Lohse, D.J., Polym. Eng. Sci., 1986, 26(21): 1500

    Article  CAS  Google Scholar 

  24. Thomann, R., Kressler, J., Setz, S., Wang, C. and Mülhaupt, R., Polymer, 1996, 37(13): 2627

    Article  CAS  Google Scholar 

  25. Haliloglu, T., Cho, J. and Mattice, W.L., Macromol. Theory Simul., 1998, 7(6): 613

    Article  CAS  Google Scholar 

  26. Clancy, T.C., Pütz, M., Weinhold, J.D., Curro, J.G. and Mattice, W.L., Macromolecules, 2000, 33(25): 9452

    Article  CAS  Google Scholar 

  27. Xu, G., Clancy, T.C., Mattice, W.L. and Kumar, S.K., Macromolecules, 2002, 35(8): 3309

    Article  CAS  Google Scholar 

  28. Hu, W. and Mathot, V.B.F., J. Chem. Phys., 2003, 119(20): 10953

    Article  CAS  Google Scholar 

  29. Thomann, R., Kressler, J., Rudolf, B. and Mülhaupt, R., Polymer, 1996, 37(13): 2635

    Article  CAS  Google Scholar 

  30. Maier, R.D., Thomann, R., Kressler, J., Mülhaupt, R. and Rudolf, B., J. Polym. Sci. Part B: Polym. Phys., 1997, 35(7): 1135

    Article  CAS  Google Scholar 

  31. Clancy, T.C. and Mattice, W.L., Macromolecules, 2001, 34(18): 6482

    Article  CAS  Google Scholar 

  32. Waheed, N., Mattice, W.L. and von Meerwall, E.D., Macromolecules, 2007, 40(5): 1504

    Article  CAS  Google Scholar 

  33. Antoniadis, S.J., Samara, C.T. and Theodorou, D.N., Macromolecules, 1999, 32(25): 8635

    Article  CAS  Google Scholar 

  34. Haliloglu, T. and Mattice, W.L., J. Chem. Phys., 1999, 111(9): 7

    Article  Google Scholar 

  35. Suter, U.W., Pucci, S. and Pino, P., J. Am. Chem. Soc., 1975, 97(5): 1018

    Article  CAS  Google Scholar 

  36. Cho, J. and Mattice, W.L., Macromolecules, 1997, 30(3): 637

    Article  CAS  Google Scholar 

  37. Clancy, T.C. and Mattice, W.L., J. Chem. Phys., 2000, 112(22): 10049

    Article  CAS  Google Scholar 

  38. Clancy, T.C. and Mattice, W.L., J. Chem. Phys., 2001, 115(17): 8221

    Article  CAS  Google Scholar 

  39. von Meerwall, E., Waheed, N. and Mattice, W.L., Macromolecules, 2009, 42(22): 8864

    Article  Google Scholar 

  40. Chen, X., Kumar, S.K. and Ozisik, R., J. Polym. Sci. Part B: Polym. Phys., 2006, 44(24): 3453

    Article  CAS  Google Scholar 

  41. Mattice, W.L., Tatek, Y.B. and Waheed, N., Macromolecules, 2007, 40(2): 379

    Article  CAS  Google Scholar 

  42. Destrée, M., Lauprêtre, F., Lyulin, A. and Ryckaert, J.P., J. Chem. Phys., 2000, 112(21): 9632

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Laboratory of Computational and Applied Polymer Science (LCAPS), School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima, 30000, Thailand

    Tanissara Pinijmontree & Visit Vao-soongnern

Authors
  1. Tanissara Pinijmontree
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Visit Vao-soongnern
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Visit Vao-soongnern.

Additional information

This work was financially supported by the Strategic Scholarships Fellowship Research Network, Commission on Higher Education, Ministry of Education Thailand. All computational work was performed at the High Performance Cluster Computers, Suranaree University of Technology (SUT-HPCC), Thailand.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Pinijmontree, T., Vao-soongnern, V. Dynamics of polypropylene chains in their binary blends of different stereochemical sequences studied by Monte Carlo simulations. Chin J Polym Sci 32, 640–649 (2014). https://doi.org/10.1007/s10118-014-1422-0

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10118-014-1422-0

Keywords

Search

Navigation