2025 AIChE Annual Meeting

(389ab) Using Brownian Dynamics Simulations to Model Shear Thickening in Network-Forming Suspensions Containing Telechelic Polymers

To gain insight into the still incompletely understood shear rheology of solutions of telechelic polymers, we developed a coarse-grained Brownian dynamics model, with polymers modeled as dumbbells with each bead representing a hydrophobic sticker. To control the assembly of these stickers into micelles of well-defined aggregation numbers, we seeded the solution with a specific number of "ghost" or "core" particles to which dumbbell beads were attracted by a shifted Lennard-Jones potential. The effect of the size of the core particles (Rtrue) and the strength of attraction of the dumbbell beads to the core particles (εbp) on the fraction of bridges and dangling chains, and on three characteristic timescales, namely bridge-to-loop (τBL), bridge-to-bridge (τBB), and loop-to-bridge (τLB) were studied. To further fine-tune the fraction of bridges and dangling chains, the core particle concentration was varied by keeping a preferred value of Rtrue constant. Finally, in shearing flow, we observed shear thickening of the polymer contribution to viscosity at moderate shear rates, followed by shear thinning at high shear rates. Using our model, we evaluated three commonly accepted theories for the shear thickening of telechelic polymers.