Biased hooking for primitive chain network simulations of block copolymers

Yuichi Masubuchi; Giovanni Ianniruberto; Giuseppe Marrucci; Francesco Greco

Korea-Australia Rheology Journal, Vol.18, No.2, 99-102, June, 2006

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Biased hooking for primitive chain network simulations of block copolymers

Yuichi Masubuchi^†, Giovanni Ianniruberto¹, Giuseppe Marrucci¹, and Francesco Greco²

Tokyo University of Agriculture and Technology & JST-PRESTO, Japan
¹University of Naples, Italy
²CNR, Italy

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Primitive chain network model for block copolymers is used here to simulate molecular dynamics in the entangled state with acceptable computational cost. It was found that i) the hooking procedure rearranging the topology of the entangled network is critical for the equilibrium structure of the system, and ii) simulations accounting for the different chemistry, i.e., with a biased hooking probability based on interaction parameter χ for selection of the hooked partner, generates a reasonable phase diagram.

[References]

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[1] Aoyagi T, Honda T, Doi M, J. Chem. Phys., 117(17), 8153 (2002)

[2] Doi M, Takimoto JI, Philos. Trans. R. Soc. Lond. Ser. A-Math. Phys. Eng. Sci., 361, 641 (2003)

[3] Fredrickson GH, Ganesan V, Drolet F, Macromolecules, 35(1), 16 (2002)

[4] Groot RD, Madden TJ, Tildesley DJ, J. Chem. Phys., 110(19), 9739 (1999)

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

[6] Likhtman AE, Macromolecules, 38(14), 6128 (2005)

[7] Masubuchi Y, Takimoto JI, Koyama K, Ianniruberto G, Marrucci G, Greco F, J. Chem. Phys., 115(9), 4387 (2001)

[8] Masubuchi Y, Ianniruberto G, Greco F, Marrucci G, Model. Simul. Mater. Sci. Eng., 12, S91 (2004)

[9] Masubuchi Y, Ianniruberto G, Greco F, Marrucci G, Primitive Chain Network Model for Block Copolymers, J. Non-Crystal. Solids in print (2006)

[10] Matsen MW, Bates FS, Macromolecules, 29(4), 1091 (1996)

[11] Murat M, Grest GS, Kremer K, Macromolecules, 32(3), 595 (1999)

[12] Shima T, Kuni H, Okabe Y, Doi M, Yuan XF, Kawakatsu T, Macromolecules, 36(24), 9199 (2003)

[13] Uneyama T, Doi M, Macromolecules, 38(1), 196 (2005)

[14] Schieber JD, Neergaard J, Gupta S, J. Rheol., 47(1), 213 (2003)