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

被引：9

作者：

Sangkhawasi, Mattanun ^{[1
]}

Remsungnen, Tawun ^{[2
]}

Vangnai, Alisa S. ^{[3
,4
]}

Poo-arporn, Rungtiva P. ^{[5
]}

Rungrotmongkol, Thanyada ^{[3
,4
,6
]}

机构：

[1] Chulalongkorn Univ, Fac Sci, Program Biotechnol, Bangkok 10330, Thailand

[2] Khon Kaen Univ, Fac Interdisciplinary Studies, Nong Khai Campus, Nong Khai 43000, Thailand

[3] Chulalongkorn Univ, Fac Sci, Ctr Excellence Biocatalyst & Sustainable Biotechn, Bangkok 10330, Thailand

[4] Chulalongkorn Univ, Fac Sci, Dept Biochem, Bangkok 10330, Thailand

[5] King Mongkuts Univ Technol Thonburi, Fac Engn, Biol Engn Program, Bangkok 10140, Thailand

[6] Chulalongkorn Univ, Grad Sch, Program Bioinformat & Computat Biol, Bangkok 10330, Thailand

来源：

POLYMERS | 2022年 / 14卷 / 06期

关键词：

polyethylene terephthalate; polyethylene vanillate; bio-based polymer; glass transition temperature; molecular dynamics simulation; GLASS-TRANSITION TEMPERATURE; VANILLIC ACID; FORCE-FIELD; POLYESTERS;

D O I：

10.3390/polym14061161

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

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.

引用

页数：11

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