Efficient Determination of Slip-Link Parameters from Broadly Polydisperse Linear Melts

Area of Science:

• Polymer Physics
• Rheology
• Computational Materials Science

Background:

• Describing the linear rheology of polydisperse linear polymer melts is crucial for understanding material properties.
• Existing models vary in computational cost and predictive accuracy for complex polymer systems.

Purpose of the Study:

• To evaluate the efficacy of a coarse-grained slip-link model and a double reptation model for predicting polymer melt rheology.
• To compare simulation results with experimental data for various polymer chemistries.

Main Methods:

• Utilized a coarse-grained slip-link model and a double reptation model.
• Performed simulations of polydisperse polymer melts, accelerated by graphics processing units (GPUs).
• Compared simulation predictions of storage and loss moduli with experimental measurements from small amplitude oscillatory shear.

Main Results:

• The slip-link model accurately predicts dynamic moduli for highly entangled polymer melts across nine decades of frequency.
• The double reptation model provides good predictions only near the terminal zone.
• The double reptation model serves as an effective tool for estimating slip-link model parameters from polydisperse data.

Conclusions:

• The slip-link model offers a robust method for simulating polymer melt rheology, handling arbitrary polydispersity and architecture.
• The double reptation model, while limited, provides a computationally inexpensive approach for parameter estimation, enhancing the applicability of the slip-link model.