Quantitative comparison of primitive chain network simulations with literature data of linear viscoelasticity for polymer melts

The primitive chain network model of entangled polymers, where primitive chains and entanglements are assigned in real 3-D space, is a possible step in the multi-scale path from atomistic simulations to macroscopic constitutive equations. In any coarse-grained model of a polymeric system, however, determination of the basic parameters is a crucial step. By fitting the linear viscoelastic response of several melts of monodisperse linear polymers taken from the literature, we here determine the corresponding basic parameters of the primitive chain network model. We concentrate in particular on the value of the mean molar mass between entanglements, and on how such a mass is related to plateau modulus from our simulations. We consistently find values that fall around 60% of the entanglement molecular weight as obtained from Ferry's definition, and we envisage that such a result is due to Brownian fluctuations of the entanglement nodes. (c) 2007 Elsevier B.V. All rights reserved.