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Updated: Sep 29, 2025

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
Published on: September 26, 2016
All-Atom Molecular Dynamics Simulations on a Single Chain of PET and PEV Polymers
Mattanun Sangkhawasi1, Tawun Remsungnen2, Alisa S Vangnai3,4
1Program in Biotechnology, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.
Abstract:
Polyethylene vanillic (PEV), a bio-based material, has mechanical and thermal properties similar to polyethylene terephthalate (PET), the most common polymer used in industries. The present study aimed to investigate and compare their structural dynamics and physical data using a computational approach. The simple model of a single-chain polymer containing 100 repeating units was performed by all-atom molecular dynamics (MD) simulations with refined OPLS-AA force field parameters. As a result, the flexibility of the PEV structure was greater than that of PET. PET and PEV polymers had the predicted glass transition temperature T values of approximately 345 K and 353 K, respectively. PEV showed a slightly higher T than PET, consistent with current experimental evidence.
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