All-Atom Molecular Dynamics Simulations on a Single Chain of PET and PEV Polymers

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 appro...

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Detalles Bibliográficos
Autores principales: Sangkhawasi, Mattanun, Remsungnen, Tawun, Vangnai, Alisa S., Poo-arporn, Rungtiva P., Rungrotmongkol, Thanyada
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8951138/
https://www.ncbi.nlm.nih.gov/pubmed/35335492
http://dx.doi.org/10.3390/polym14061161
Descripción
Sumario: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(g) values of approximately 345 K and 353 K, respectively. PEV showed a slightly higher T(g) than PET, consistent with current experimental evidence.

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