Abstract
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.
References
de Gennes, P.G., 1971, Reptation of a polymer chain in the presence of fixed obstacles, J. Chem. Phys. 55, 572–579.
des Cloizeaux, J., 1990, Relaxation of entangled polymers in melts, Macromolecules 23, 3992–4006.
Doi, M., 1983, Explanation for the 3.4-power law for viscosity of polymeric liquids on the basis of the tube model, J. Polym. Sci. Pt. B-Polym. Phys. 21, 667–684.
Doi, M. and S.F. Edwards, 1986, The Theory of Polymer Dynamics, Clarendon, Oxford.
Fang, J., M. Kröger, and H.C. Öttinger, 2000, A thermodynamically admissible reptation model for fast flows of entangled polymers. II. Model predictions for shear and extensional flows, J. Rheol. 44, 1293–1317.
Fornes, T.D., P.J. Yoon, H. Keskkula, and D.R. Paul, 2001, Nylon 6 nanocomposites: The effect of matrix molecular weight, Polymer 42, 9929–9940.
Hua, C.C. and J.D. Schieber, 1998, Segment connectivity, chainlength breathing, segmental stretch, and constraint release in reptation models. I. Theory and single-step strain predictions, J. Chem. Phys. 109, 10018–10027.
Kloeden, P.E. and E. Platen, 1992, Numerical Solution of Stochastic Differential Equations, Springer-Verlag, New York.
Krishinamoori, R. and E.P. Giannelis, 1997, Rheology of endtethered polymer layered silicate nanocomposites, Macromolecules 30, 4097–4102.
Marrucci, G., 1985, Relaxation by reptation and tube enlargement: A model for polydisperse polymers, J. Polym. Sci. Pt. BPolym. Phys. 23, 159–177.
Marrucci, G., 1996, Dynamics of entanglements: A nonlinear model consistent with the Cox-Merz rule, J. Non-Newton. Fluid Mech. 62, 279–289.
Okamoto, M., P.H. Nam, P. Maiti., T. Kotaka, N. Hasegawa, and A. Usuki, 2001, A house of card structure in polypropylene/clay nanocomposites under elongational flow, Nano Lett. 1, 295–298.
Öttinger, H.C., 1999, A thermodynamically admissible reptation model for fast flows of entangled polymers, J. Rheol. 43, 1461–1493.
Seong, D.G., T.J. Kang, and J.R. Youn, 2005, Rheological characterization of polymer-based nanocomposites with different nanoscale dispersions, e-Polymers 5, 1–14.
Tanoue, S., L.A. Utracki, A. Garcia-Rejon, P. Sammut, M. Ton-That, I. Pesneau, M.R. Kamal, and J. Lyngaae-Jørgensen, 2004, Melt compounding of different grades of polystyrene with organoclay. Part 2: Rheological properties, Polym. Eng. Sci. 44, 1061–1076.
Utracki, L.A. and J. Lyngaae-Jørgensen, 2002, Dynamic melt flow of nanocomposites based on poly-ε-caprolactam, Rheol. Acta 41, 394–407.
Vaia, R.A., S. Vasudevan, W. Krawiec, L.G. Scanlon, and E.P. Giannelis, 1995, New polymer electrolyte nanocomposites: melt intercalation of poly(ethylene oxide) in mica-type silicates, Adv. Mater. 7, 154–156.
Wang, K.H., M. Xu, Y.S. Choi, and I.J. Chung, 2001, Effect of aspect ratio of clay on melt extensional process of maleated polypropylene/clay nanocomposites, Polym. Bull. 46, 499–505.
Zang, Q. and L.A. Archer, 2002, Poly(ethylene oxide)/silica nanocomposites: Structure and rheology, Langmuir 18, 10435–10442.
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Seong, D.G., Youn, J.R. & Song, Y.S. Modeling of rheological behavior for polymer nanocomposites via Brownian dynamic simulation. Korea-Aust. Rheol. J. 28, 381–388 (2016). https://doi.org/10.1007/s13367-016-0036-1
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DOI: https://doi.org/10.1007/s13367-016-0036-1