Mesoscale modelling of polymer aggregate digestion

Abstract

We use mesoscale simulations to gain insight into the digestion of biopolymers by studying the break-up dynamics of polymer aggregates (boluses) bound by physical cross-links. We investigate aggregate evolution, establishing that the linking bead fraction and the interaction energy are the main parameters controlling stability with respect to diffusion. We show via a simplified model that chemical breakdown of the constituent molecules causes aggregates that would otherwise be stable to disperse. We further investigate breakdown of biopolymer aggregates in the presence of fluid flow. Shear flow in the absence of chemical breakdown induces three different regimes depending on the flow Weissenberg number (Wi). i) At Wi≪1, shear flow has a negligible effect on the aggregates. ii) At Wi∼1, the aggregates behave approximately as solid bodies and move and rotate with the flow. iii) At Wi≫1, the energy input due to shear overcomes the attractive cross-linking interactions and the boluses are broken up. Finally, we study bolus evolution under the combined action of shear flow and chemical breakdown, demonstrating a synergistic effect between the two at high reaction rates.

Keywords

• Digestion
• Multiparticle collision dynamics
• Aggregate break-up
• Polymer dynamics
• Coarse-grained simulations
• Polymers under shear