We are developing methods to simulate semidilute polymer solutions that are driven strongly out of equilibrium, which is common in polymer processing flows. Importantly, we resolve how the molecular conformations of polymers are affected by flow in the presence of chain-chain interactions and hydrodynamics.
Polymer structure and morphology have a rich array of tunable behavior. Tools such as precise chemistry and physical intuition have guided the manipulation of these materials to new levels of complexity. Likewise, advances in kinetically-driven systems using flows and fields provide an orthogonal way to tune systems. We desire further advances in dictating the behavior of materials desired for applications such as molecular organic electronics, drug delivery vehicles, and patterned substrates; we seek to understand the conformational evolution of complex polymer systems to enable these technologies. Furthermore, we are interested in the competition between intra- versus inter-molecular effects in out-of-equilibrium polymer dynamics and rheology. We are interested in the fundamental connection between polymer dynamics, both at the single-chain and multi-chain level, and their molecular structure and properties (sequence, charge-based properties, architecture) in order to design new materials with tunable out-of-equilibrium properties. We have been developing new methods that enable rapid simulation of semidilute polymer dynamics, so that we can probe larger, more concentrated (and more technologically relevant) polymer solutions.
Architecture can play a key role in single polymer dynamics. Topological constraints and branches (for example) can affect the dynamical behavior of these systems. Collaboration with the Charles Schroeder group seeks to fundamentally understand these effects.
We have been developing iterative computational methods that use ‘conformationally averaging’ to speed up calculations of polymer dynamics by orders of magnitude. This will enable us to simulate much larger and/or more concentrated polymer solutions.