Semi-Dilute Dumbbells: Solutions of the Fokker–Planck Equation

Abstract

Spring bead models are commonly used in the constitutive equations for polymer melts. One such model based on kinetic theory—the finitely extensible nonlinear elastic dumbbell model incorporating a Peterlin closure approximation (FENE-P)—has previously been applied to study concentration-dependent anisotropy with the inclusion of a mean-field term to account for intermolecular forces in dilute polymer solutions for background profiles of weak shear and elongation. These investigations involved the solution of the Fokker–Planck equation incorporating a constitutive equation for the second moment. In this paper, we extend this analysis to include the effects of large background shear and elongation beyond the Hookean regime. Further, the constitutive equation is solved for the probability density function which permits the computation of any macroscopic variable, allowing direct comparison of the model predictions with molecular dynamics simulations. It was found that if the concentration effects at equilibrium are taken into account, the FENE-P model gives qualitatively the correct predictions, although the over-shoot in extension in comparison to the infinitely dilute case is significantly underpredicted.

Keywords

• molecular dynamics
• FENE dumbbell model
• rheology