(468a) Applying Computational Tools of Polymer Field Theory to out-of-Equilibrium Polymer Solutions in Flow
AIChE Annual Meeting
2017 Annual Meeting
Engineering Sciences and Fundamentals
Complex Fluids: Macromolecules
Wednesday, November 1, 2017 - 8:00am to 8:30am
In polymer solutions, the relationship between hydrodynamic interactions (HI) and out-of-equilibrium polymer conformation has been an area of intense interest. This is an area of rheology that is fundamentally important for a wide array of polymer processing methods, especially those involving polymer solutions in flow; for example, fiber spinning, coating, and printing processes can lead to materials with properties that are sensitive to how molecular structure is controlled by fluid flow. This talk will focus on our efforts to expand the role of simulation in understanding the nature of the coupling between polymer conformation and hydrodynamics. First, we show that there are non-trivial connections between ring polymer architectures and HI, where the intramolecular HI effects can dominate conformation. This motivates the need for resolved simulations of polymer solutions. Inspired by simulation methods that have become standard in polymer field theory, we revisit early ideas in polymer dynamics and develop an iterative procedure for capturing HI. This method circumvents some standard computational bottlenecks in Brownian dynamics simulations, enabling large simulations of polymer solution dynamics. We demonstrate the advantages and limitations of this method, and show how we are beginning to apply these ideas to challenges at the forefront of molecular polymer rheology.