Loading

Research and Development in Polymer Science
[ ISSN : 2996-2846 ]

A Glass Transition Temperatures of PET and PEV Polymers Using Molecular Model Simulations with United Atoms OPLSUA Model

Research Article
Volume 1 - Issue 1 | Article DOI : 10.54026/RDPS/1002

Mattanun Sangkhawasi1 , Thanyada Rungrotmongkol2 , and Tawun Remsungnen3*

1Biotechnology program, Faculty of Science, Chulalongkorn University, Thailand
2Center of Excellence in Biocatalyst and Sustainable Biotechnology, Department of Biochemistry, Faculty of
Science, Chulalongkorn University, Thailand
3Faculty of Interdisciplinary Studies, Khon Kaen University, Thailand

Corresponding Authors

Tawun Remsungnen, Faculty of Interdisciplinary Studies, Khon Kaen University, Thailand

Keywords

Polyethylene Terephthalate; Polyethylene Vanillate; Glass Transition Temperature; MD Simulations

PDF
Received : May 17, 2022
Published : May 30, 2022

Abstract

In this study, the glass transition temperature (Tg) of polyethylene terephthalate (PET) and polyethylene vanillate (PEV) are obtained by molecular dynamics (MD) simulations using united atoms OPLS-UA model. The obtained Tg are found to be about 375K and 378K for PET and PEV polymers, respectively, which are a bit higher than those of previous experiments and computer simulation works. This imply the need of parameters optimized and validation to be fit for the specific PET and PEV systems before applied in further works of their blended systems.