Simulations give insight into structure and dynamics that can be difficult to measure experimentally. Additionally, molecular simulations can often be compared directly to scattering measurements and thus provide additional insight into nanoscale phenomena. We have particular interest and expertise in charged polymers and polymer nanocomposites.

Capabilities include:

• Molecular theory including classical density functional theory for fluids.
• Polymer Reference Interaction Site Model (PRISM) theory.
• Molecular dynamics simulations:
  • Coarse-grained simulations, including DPD and TILD.
  • Atomistic simulations.

Contact: Amalie Frischknecht

Research Highlights:

Self-Assembled Vesicles from Mixed Brush Nanoparticles in Solution
Koski J. P.; Frischknecht, A. L. Macromolecules 2021, 54, 5144-5154. doi.org/10.1021/acs.macromol.1c00503

Fluorine-Free Precise Polymer Electrolyte for Efficient Proton Transport: Experiments and Simulations
Paren, B. A.; Thurston, B. A.; Kanthawar, A.; Neary, W. J.; Kendrick, A.; Maréchal, M.; Kennemur, J. G.; Stevens, M. J.; Frischknecht, A. L.; Winey, K. I. Chemistry of Materials 2021, 33, (5) 6041–51. doi.org/10.1021/acs.chemmater.1c01443

Impact of Hydration and Sulfonation on the Morphology and Ionic Conductivity of Sulfonated Poly(phenylene) Proton Exchange Membranes
Sorte, E. G.; Paren, B. A.; Rodriquez, C. G.; Fujimoto, C.; Poirier, C.; Abbott, L. J.; Lynd, N. A.; Winey, K. I.; Frischknecht, A. L.; Alam, T. M. Macromolecules 2019, 52, 857-876. doi.org/10.1021/acs.macromol.8b02013