Numerical prediction of nonlinear rheology of branched polymer melts

In a recent short communication [Read, D. J. et al., Science 333, 1871 (2011)], we showed that a computational scheme can describe the nonlinear flow properties for a series of industrial lowdensity polyethylene (LDPE) resins starting from the molecular architecture. The molecular architecture itself is determined by fitting parameters of a reaction kinetics model to average structural information obtained from gel-permeation chromatography and light scattering. Flow responses of these molecules in transient uniaxial extension and shear are calculated by mapping the stretch and orientation dynamics of the segments within the molecules to effective pom-pom modes. In this paper, we provide the details of the computational scheme and present additional results on a LDPE and a high-density polyethylene resin to illustrate the dependence of segmental maximum stretch variables on the flow rate.