Paper Number
SM27
Session
Polymers Solutions, Melts and Blends
Title
Rapid simulation of semidilute polymer solutions
Presentation Date and Time
October 22, 2019 (Tuesday) 5:00
Track / Room
Track 3 / Room 201
Authors
- Sing, Charles E. (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
- Young, Charles D. (University of Illinois at Urbana-Champaign, Department of Chemical and Biomolecular Engineering)
Author and Affiliation Lines
Charles E. Sing and Charles D. Young
Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801
Speaker / Presenter
Sing, Charles E.
Text of Abstract
Solutions play a critical role in the processing of polymeric materials, in particular in coating, printing, and fiber spinning processes that rely on the ease of manipulating long-chain molecules using forces and flows. In most applications, the solution concentration is sufficiently high that polymer chains overlap and interact, and are thus in the so-called semidilute concentration regime. This concentration regime is computationally costly to simulate, especially when driven out-of-equilibrium by flows, due to the need to calculate hydrodynamic interactions between a large number of particles. We have developed a method to incorporate hydrodynamics into large simulations of linear polymers in planar elongational flow, which we validate against other established methods for polymer simulation. We then use this new method to efficiently simulate polymer dynamics in steady-state and start-up elongation to determine both averaged and bulk properties (polymer extension, extensional viscosity) as well as molecular conformation distributions. We also see evidence of polymer-polymer hooking during start-up elongation, which we expect to be examples of topological interactions that play a major role in rheological properties as polymer length and concentration increase. Ultimately, we are now able to use simulation to connect flow strength and type to molecular conformational features, enabling future studies in how material properties can be affected by processing flows.