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

Journal article

Authors/Editors

RUNGTIVA POO-ARPORN

Strategic Research Themes

Smart Healthcare (Strategic Research Themes)

Publication Details

Author list: Sangkhawasi, Mattanun; Remsungnen, Tawun; Vangnai, Alisa S.; Poo-Arporn, Rungtiva P.; Rungrotmongkol, Thanyada;

Publisher: MPDI

Publication year: 2022

Volume number: 14

Issue number: 6

Start page: 1161

ISSN: 20734360

URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126940849&doi=10.3390%2fpolym14061161&partnerID=40&md5=21f3c358188b4afdb5dd8865b883ee84

Languages: English-Great Britain (EN-GB)

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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 Tg values of approximately 345 K and 353 K, respectively. PEV showed a slightly higher Tg than PET, consistent with current experimental evidence. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.

Keywords

bio-based polymer, polyethylene vanillate