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Biased hooking for primitive chain network simulations of block copolymers
Masubuchi Yuichi,Ianniruberto Giovanni,Marrucci Giuseppe,Greco Francesco The Korean Society of Rheology 2006 Korea-Australia rheology journal Vol.18 No.2
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 ${\chi}$ for selection of the hooked partner, generates a reasonable phase diagram.
Biased hooking for primitive chain network simulations of block copolymers
Yuichi Masubuchi,Giovanni Ianniruberto,Giuseppe Marrucci,Francesco Greco 한국유변학회 2006 Korea-Australia rheology journal Vol.18 No.2
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 c for selection of the hooked partner, generates a reasonable phase diagram.
Multi-chain slip-spring simulations for polyisoprene melts
Yuichi Masubuchi,Takashi Uneyama 한국유변학회 2019 Korea-Australia rheology journal Vol.31 No.4
The multi-chain slip-spring (MCSS) model is a coarse-grained molecular model developed for efficient simulations of the dynamics of entangled polymers. In this study, we examined the model for the viscoelasticity of polyisoprene (PI) melts, for which the data are available in the literature. We determined the conversion factor for the molecular weight from the fitting of the molecular weight dependence of zero-shear viscosity. According to the obtained value, we calculated the linear viscoelasticity of several linear PI melts to determine the units of time and modulus. Based on the conversion factors thus determined, we predicted linear viscoelasticity of 6-arm star PI melts, and viscosity growth under high shear for linear PI melts. The predictions were in good agreement with the data, demonstrating the validity of the method. The conversion factors determined were consistent with those reported for polystyrene melts earlier, whereas the relations between the conversion factors are still unknown.