Statics, linear, and nonlinear dynamics of entangled polystyrene melts simulated through the primitive chain network model

The Journal of Chemical Physics
Takatoshi YaoitaGiuseppe Marrucci

Abstract

Simulation results of the primitive chain network (PCN) model for entangled polymers are compared here to existing data of diffusion coefficient, linear and nonlinear shear and elongational rheology of monodisperse polystyrene melts. Since the plateau modulus of polystyrene is well known from the literature, the quantitative comparison between the whole set of data and simulations only requires a single adjustable parameter, namely, a basic time. The latter, however, must be consistent with the known rheology of unentangled polystyrene melts, i.e., with Rouse behavior, and is therefore not really an adjustable parameter. The PCN model adopted here is a refined version of the original model, incorporating among other things a more accurate description of chain end dynamics as well as finite extensibility effects. In the new version, we find good agreement with linear rheology, virtually without adjustable parameters. It is also shown that, at equilibrium, Gaussian statistics are well obeyed in the simulated network. In the nonlinear range, excellent agreement with data is found in shear, whereas discrepancies and possible inadequacies of the model emerge in fast uniaxial elongational flows, even when accounting for finite extens...Continue Reading

References

Jul 23, 2003·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Masao Doi, Jun-ichi Takimoto

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Citations

Jan 21, 2010·International Journal of Molecular Sciences·Nikos Ch Karayiannis, Martin Kröger
Nov 18, 2011·The Journal of Chemical Physics·Takashi Uneyama, Yuichi Masubuchi
Sep 26, 2009·The Journal of Chemical Physics·Yuichi MasubuchiGiuseppe Marrucci
Apr 15, 2010·The Journal of Chemical Physics·Yuichi MasubuchiGiuseppe Marrucci
May 24, 2013·The Journal of Chemical Physics·Diego Del BiondoJean-Louis Barrat
Jun 11, 2009·The Journal of Chemical Physics·Satoru OkudaMasaki Hojo
Jan 22, 2015·Soft Matter·Shi-Qing Wang

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