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All-Atom Molecular Dynamics Simulations on a Single Chain of PET and PEV Polymers
Summary
Researchers used all-atom molecular dynamics simulations to compare the structural dynamics of bio-based polyethylene vanillic (PEV) and conventional PET polymers, finding that PEV exhibits greater chain flexibility while sharing similar thermal and mechanical properties, supporting its potential as a sustainable substitute.
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 <i>T<sub>g</sub></i> values of approximately 345 K and 353 K, respectively. PEV showed a slightly higher <i>T<sub>g</sub></i> than PET, consistent with current experimental evidence.
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