(191a) Searching for a Molecular-Level Understanding of Polymer Crystal Nucleation
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Materials Engineering and Sciences Division
Area Plenary: Emerging Areas in Polymer Science and Engineering II (Invited Talks)
Monday, November 6, 2023 - 12:30pm to 1:00pm
Our work has led to two insights: one methodological and one with broader relevance for the physics of polymer crystallization. Methodologically, we find that WL and EXEDOS calculations of equilibrium phases and energy barriers are especially helpful for elucidating the connections between polymer chemistry and nucleation. Regarding the polymer physics of crystal nucleation, we find evidence that crystal nucleation is quite sensitive to chain flexibility, but rather insensitive to other molecular parameters. These latter findings are still preliminary, but if they generalize to a broader class of molecules, they will have significant implications for the long-standing debate over multistep crystallization processes and even perhaps for the ability to categorize different polymers into âuniversality classesâ with regards to crystallization.
Funding Acknowledgement: We acknowledge support from the ACS PRF (59244-DN16), Brigham Young University, and computational support from BYUâs Office of Research Computing.