| Author | A. Rakshit, R.C. Picu |
|---|---|
| Title | Coarse grained model of entangled polymer melts in non-equilibrium |
| Year | 2008 |
| Journal | Rheologica Acta |
| Volume | 47 |
| Pages | 1039-1048 |
| Abstract | A coarse-grained model developed for entangled polymeric systems and calibrated to represent melts in equilibrium (Rakshit, Picu, J Chem Phys 125:164907(1)–(10), 2006) is used to model shear flows. The model is a hybrid between multimode and mean-field representations: chain inner blobs are constrained to move along the chain backbone and the end blobs are free to move in 3D and continuously redefine the diffusion path for the inner blobs. Therefore, contour length fluctuations and reptation are captured. Constraint release is implemented by tracing the position of chain ends and performing a local relaxation of the chain backbones once end retraction is detected. This algorithm takes advantage of the multi-body nature of the model and requires no phenomenological parameters other than the length of an entanglement segment. The model is used to study start-up and step strain shear flows and reproduces features observed experimentally such as the overshoot during start-up shear flow, the Lodge–Meissner law, the monotonicity of the steady state shear stress with the strain rate, and shear thinning at large $\dot {\gamma }$. These simulations are performed in conditions in which using a fully refined model of the same system would have been extremely computationally demanding or simply impossible with the current methods. |
| DOI Link | 10.1007/s00397-008-0298-8 |