Multi-chain slip-spring simulations for polyisoprene melts
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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.
Keywordsmolecular simulations rheology entanglement
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This study was supported in part by Grant-in-Aid for Scientific Research (A) (17H01152), (B) (19H01861) and for Scientific Research on Innovative Areas (18H04483) from JSPS.
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