Modeling of rheological behavior of nanocomposites by Brownian dynamics simulation

Young Seok Song; Jae Ryoun Youn

Korea-Australia Rheology Journal, Vol.16, No.4, 201-212, December, 2004

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Modeling of rheological behavior of nanocomposites by Brownian dynamics simulation

Young Seok Song , and Jae Ryoun Youn^†

School of Materials Science and Engineering, Seoul National University, 56-1, Shinlim-Dong, Gwanak-Gu, Seoul 151-744, Korea

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Properties of polymer based nanocomposites depend on dispersion state of embedded fillers. In order to examine the effect of dispersion state on rheological properties, a new bi-mode FENE dumbbell model was proposed. The FENE dumbbell model includes two separate ensemble sets of dumbbells with different friction coefficients, which simulate behavior of well dispersed and aggregated carbon nanotubes (CNTs). A new parameter indicating dispersion state of the CNT was proposed to account for degree of dispersion quantitatively as well as qualitatively. Rheological material functions in elongational, steady shear, and oscillatory shear flows were obtained numerically. The CNT/epoxy nanocomposites with different dispersion state were prepared depending on whether a solvent is used for the dispersion of CNTs or not. Dispersion state of the CNT in the epoxy nanocomposites was morphologically characterized by the field emission scanning electronic microscope and the transmission electron microscope images. It was found that the numerical prediction was in a good agreement with experimental results especially for steady state shear flow.

Keywords:nanocomposites;FENE dumbbell;carbon nanotubes;rheology

[References]

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Armstrong RC, Ishikawa S, J. Rheol., 24, 143 (1980)
Bird RB, Deaguiar JR, J. Non-Newton. Fluid Mech., 13, 149 (1983)
Bird RB, Wiest JM, J. Rheol., 29, 519 (1985)
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WarnerJr, HR, Ind. Eng. Chem. Fundam., 11, 379 (1972)

[Related Articles]

[1] Allaoui A, Bai S, Cheng HM, Bai JB, Compos. Sci. Technol., 62, 1993 (2002)

[2] Armstrong RC, Ishikawa S, J. Rheol., 24, 143 (1980)

[3] Bird RB, Deaguiar JR, J. Non-Newton. Fluid Mech., 13, 149 (1983)

[4] Bird RB, Wiest JM, J. Rheol., 29, 519 (1985)

[5] Bird RB, Curtiss CF, Armstrong RC, Hassager O, Dynamics of Polymeric Liquids: Volume 2, Kinetic Theory, John Willy & Sons, New York. (1987)

[6] Christiansen RL, Bird RB, J. Non-Newton. Fluid Mech., 3, 161 (1977)

[7] Fan XJ, J. Non-Newton. Fluid Mech., 17, 125 (1985)

[8] Cifre JGH, Barenbrug TMAOM, Schieber JD, van den Brule BHAA, J. Non-Newton. Fluid Mech., 113(2-3), 73 (2003)

[9] Kinloch IA, Roberts SA, Windle AH, Polymer, 43(26), 7483 (2002)

[10] Larson RG, Constitutive Equations for Polymer Melts and Solutions, Butterworths, AT&T, Boston. (1988)

[11] Ottinger HC, Macromolecules, 27(12), 3415 (1994)

[12] Ottinger HC, Stochastic Processes in Polymeric Fluids, Springer, Berlin. (1996)

[13] Ottinger HC, vandenBrule BHAA, Hulsen MA, J. Non-Newton. Fluid Mech., 70(3), 255 (1997)

[14] Potschke P, Fornes TD, Paul DR, Polymer, 43(11), 3247 (2002)

[15] Schieber JD, J. Rheol., 37, 1003 (1993)

[16] Shaffer MSP, Fan X, Windle AH, Carbon, 36, 1603 (1998)

[17] Shenoy AV, Rheology of Filled Polymer Systems, Kluwer Academic Publishers, Dordrecht. (1999)

[18] Vaccaro A, Marrucci G, J. Non-Newton. Fluid Mech., 92(2-3), 261 (2000)

[19] WarnerJr, HR, Ind. Eng. Chem. Fundam., 11, 379 (1972)