Modeling of rheological behavior for polymer nanocomposites via Brownian dynamic simulation

Dong Gi Seong; Jae Ryoun Youn; Young Seok Song

Korea-Australia Rheology Journal, Vol.28, No.4, 381-388, November, 2016

DOI10.1007/s13367-016-0036-1 Export Citation

Modeling of rheological behavior for polymer nanocomposites via Brownian dynamic simulation

Dong Gi Seong, Jae Ryoun Youn^{1, †}, and Young Seok Song^{2, †}

Composites Research Division, Korea Institute of Materials Science, Changwon 51508, Republic of Korea
¹Department of Materials Science and Engineering, Seoul National University, Seoul 08826, Republic of Korea
²Department of Fiber System Engineering, Dankook University, Gyeonggi Do 16890, Republic of Korea

E-mail:,

Reptation dynamics of the coarse-grained polymer molecular chain is investigated to predict rheological behavior of polymeric nanocomposites by applying Brownian dynamics simulation to the proposed full chain reptation model. Extensibility of polymer chain and constraint release from chain stretch or retraction are of main concern in describing the nanocomposite systems. Rheological results are well predicted by applying the improved simulation algorithm using stepwise Wiener processes. Strong shear thinning and elongational strain hardening are predicted and compared with the experimental results of polyamide 6/organoclay nanocomposites. The full chain reptation model enables us to predict dynamic motion of the polymer chain segments and understand mechanisms for characteristic rheological behaviors.

Keywords:nanocomposite;reptation model;Brownian dynamics simulation;rheological properties

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[1] de Gennes PG, J. Chem. Phys., 55, 572 (1971)

[2] des Cloizeaux J, Macromolecules, 23, 3992 (1990)

[3] Doi M, J. Polym. Sci. B: Polym. Phys., 21, 667 (1983)

[4] Doi M, Edwards SF, 1986, The Theory of Polymer Dynamics, Clarendon, Oxford.

[5] Fang JN, Kroger M, Ottinger HC, J. Rheol., 44(6), 1293 (2000)

[6] Fornes TD, Yoon PJ, Keskkula H, Paul DR, Polymer, 42(25), 9929 (2001)

[7] Hua CC, Schieber JD, J. Chem. Phys., 109(22), 10018 (1998)

[8] Kloeden PE, Platen E, 1992, Numerical Solution of Stochastic Differential Equations, Springer-Verlag, New York.

[9] Krishnamoorti R, Giannelis EP, Macromolecules, 30(14), 4097 (1997)

[10] Marrucci G, J. Polym. Sci. B: Polym. Phys., 23, 159 (1985)

[11] Marrucci G, J. Non-Newton. Fluid Mech., 62(2-3), 279 (1996)

[12] Okamoto M, Nam PH, Maiti P, Kotaka T, Hasegawa N, Usuki A, Nano Lett., 1, 295 (2001)

[13] Ottinger HC, J. Rheol., 43(6), 1461 (1999)

[14] Seong DG, Kang TJ, Youn IR, E-Polymers, 5, 1 (2005)

[15] Tanoue S, Utracki LA, Garcia-Rejon A, Sammut P, Ton-That MT, Pesneau I, Kamal MR, Lyngaae-Jorgensen J, Polym. Eng. Sci., 44(6), 1061 (2004)

[16] Utracki LA, Lyngaae-Jorgensen J, Rheol. Acta, 41(5), 394 (2002)

[17] VAIA RA, VASUDEVAN S, KRAWIEC W, SCANLON LG, GIANNELIS EP, Adv. Mater., 7(2), 154 (1995)

[18] Wang KH, Xu M, Choi YS, Chung IJ, Polym. Bull., 46(6), 499 (2001)

[19] Zhang Q, Archer LA, Langmuir, 18(26), 10435 (2002)