Multiscale modeling and simulation for polymer melt flows between parallel plates

TL;DR

This paper presents a multiscale simulation approach combining molecular dynamics and CFD to analyze complex flow behaviors of polymer melts between parallel plates, revealing shear thinning effects and rheological regimes under various conditions.

Contribution

It introduces a hybrid multiscale modeling method to simulate polymer melt flows, capturing elastic, shear thinning, and visco-elastic behaviors across different flow regimes.

Findings

Polymer melt exhibits elastic behavior in creep and recovery.

Velocity profiles differ from Newtonian fluids due to shear thinning.

Distinct rheological regimes are identified based on Deborah numbers.

Abstract

The flow behaviors of polymer melt composed of short chains with ten beads between parallel plates are simulated by using a hybrid method of molecular dynamics and computational fluid dynamics. Three problems are solved: creep motion under a constant shear stress and its recovery motion after removing the stress, pressure-driven flows, and the flows in rapidly oscillating plates. In the creep/recovery problem, the delayed elastic deformation in the creep motion and evident elastic behavior in the recovery motion are demonstrated. The velocity profiles of the melt in pressure-driven flows are quite different from those of Newtonian fluid due to shear thinning. Velocity gradients of the melt become steeper near the plates and flatter at the middle between the plates as the pressure gradient increases and the temperature decreases. In the rapidly oscillating plates, the viscous boundary layer of the melt is much thinner than that of Newtonian fluid due to the shear thinning of the melt. Three different rheological regimes, i.e., the viscous fluid, visco-elastic liquid, and visco-elastic solid regimes, form over the oscillating plate according to the local Deborah numbers. The melt behaves as a viscous fluid in a region for $\omega\tau^R\lesssim 1$, and the crossover between the liquid-like and solid-like regime takes place around $\omega\tau^\alpha\simeq 1$ (where $\omega$ is the angular frequency of the plate and $\tau^R$ and $\tau^\alpha$ are Rouse and $\alpha$ relaxation time, respectively).