Current Projects — Crystal nucleation in a polymer melt
Several aspects of the polymer crystallization process, a prevalent process in today’s industries, are still poorly understood. This complexity comes with the territory; polymers are highly entangled long molecules, often in dense environments, making their disorder to order journey more difficult. In particular, the nucleation of new small crystal nuclei in a supercooled melt is under investigation. In addition to being a slow process governed by an activation energy and induction time, there may be intermediate phases involved prior to the final crystal nuclei.
Our research project today resolves these issues in two independent dimensions:
- GPU-accelerated simulation of polymer crystal nucleation: We utilize an advanced polymer move set and domain decomposition principles to accelerate our monte carlo simulations and access larger and denser polymer systems.
- Free energy simulation of polymers using advanced sampling monte carlo: We utilize advanced sampling methods to build free energy surfaces along different order parameters. These surfaces will help us identify important behavior in the melt prior to crystallization and should shed light on potential precursors to crystallization.
Selected Presentations
- Free Energy Trends in Polymer Crystal Nucleation: Effect of Interatomic Potentials. American Physical Society March Meeting 2022, Chicago, IL. March 10, 2022.
- Free Energy Surfaces for Homogeneous Nucleation in a Polymer Melt. American Institute of Chemical Engineers Annual Meeting 2021, Boston, MA. Nov 7, 2021. slides
- GPU-accelerated Wang-Landau Simulation of Polymer Crystallization. American Physical Society Virtual March Meeting 2021, Virtual. March 19, 2021. slides; video
- Investigating Primary Nucleation in Polymer Melts Using GPU-Accelerated Wang-Landau Simulations. American Institute of Chemical Engineers Annual Virtual Meeting 2020, San Francisco, CA. Nov 16, 2020. slides; video
- Wang-Landau Simulation of the Free Energy Surface of Crystallization in a Polymer Melt. American Physical Society March Meeting 2020, Denver, CO. March 6, 2020. slides; video
- Developing a Tractable Simulation of Primary Crystal Nucleation in a Polymer Melt. American Institute of Chemical Engineers Annual Meeting 2019, Orlando, FL. Nov 10, 2019.
Selected Publications
- Pierre Kawak, Dakota S. Banks, and Douglas R. Tree. “Semiflexible oligomers crystallize via a cooperative phase transition”. Journal of Chemical Physics 155 (2021), p. 214902. doi: 10.1063/5.0067788.