Self-organization in suspensions of end-functionalized semiflexible polymers under shear flow

TL;DR

This study uses mesoscale simulations to explore how end-functionalized semiflexible polymers form and break network structures under shear flow, revealing shear-dependent structural and rheological behaviors.

Contribution

It introduces a hybrid simulation method combining hydrodynamics and molecular dynamics to analyze nonequilibrium structures of semiflexible polymer suspensions under shear.

Findings

Network structures depend on polymer flexibility and end-attraction.

Shear flow causes scaffold breakup and densification at low shear rates.

High shear rates lead to complete structural loss.

Abstract

The nonequilibrium dynamical behavior and structure formation of end-functionalized semiflexible polymer suspensions under flow are investigated by mesoscale hydrodynamic simulations. The hybrid simulation approach combines the multiparticle collision dynamics method for the fluid, which accounts for hydrodynamic interactions, with molecular dynamics simulations for the semiflexible polymers. In equilibrium, various kinds of scaffold-like network structures are observed, depending on polymer flexibility and end-attraction strength. We investigate the flow behavior of the polymer networks under shear and analyze their nonequilibrium structural and rheological properties. The scaffold structure breaks up and densified aggregates are formed at low shear rates, while the structural integrity is completely lost at high shear rates. We provide a detailed analysis of the shear-rate-dependent flow-induced structures. The studies provide a deeper understanding of the formation and deformation of network structures in complex materials.