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.
Highlights
An accumulation of plastic waste in the environment has received much attention worldwide [1,2] since it contributes to the ultimate causes of death of wildlife and marine animals
The long linear chain of polyethylene terephthalate (PET) and Polyethylene vanillic (PEV) polymers was built from optimized repeating units and placed into the large and long enough simulation box length
It can be seen that a long polymer chain was folded by its intramolecular and intermolecular forces derived from the applied OPLS–AA force field
Summary
An accumulation of plastic waste in the environment has received much attention worldwide [1,2] since it contributes to the ultimate causes of death of wildlife and marine animals. The micro-sized plastics can be adsorbed on the surface or ingested by a range of aquatic organisms, including plankton, fish, bivalves, and even seabird [4]. Since some of these organisms are consumed by humans as food, these adsorbed particles possibly affect human health [5]. The massively used packaging materials are petrochemical-based plastics, e.g., polyethylene (PE), polypropylene (PP), and polyethylene terephthalate (PET) Since they are not recyclable and biodegradable, their uses become restricted. Bio-based polymers have been successfully applied for food packaging [6,7] These bioplastics can reduce plastic waste by replacing conventional petroleum-based monomers with biodegradable monomers. The production costs of various biomasses still limit the applications of these bio-based plastics in recent years
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