Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study

POLYMER

卷:206

Article

Park, Chanwook¹  Kim, Geonwoo¹  Jung, Jiwon¹  Krishnakumar, Balaji³  Rana, Sravendra³  Yun, Gun Jin^1,2 

[1] Seoul Natl Univ, Dept Mech & Aerosp Engn, Seoul 08826, South Korea

[2] Seoul Natl Univ, Inst Adv Aerosp Technol, Gwanak Ro 1, Seoul 08826, South Korea

[3] Univ Petr & Energy Studies UPES, Sch Engn, Dehra Dun 248007, Uttarakhand, India

关键词: Vitrimer;    Molecular dynamics;    Self-healing;    Graphine oxide;    Nanocomposites;   

DOI  :  10.1016/j.polymer.2020.122862

来源: Elsevier

【 摘 要 】

In this paper, we elucidate the filler effect of the vitrimer nanocomposites in the atomistic aspect for the first time with the molecular dynamics (MD) simulations. The self-healing properties are compared between GO/vitrimer nanocomposites and pristine vitrimers by the self-healing simulation containing the bond exchange reaction algorithm. The results reveal that GO reduces the vitrimers' T-g as well as the nanocomposites self-heal better than the vitrimers at all temperature ranges: temp. higher than T-g of both, temp. between the two T(g)s, and temp. lower than T-g of both. Atomistic investigations demonstrate that the number of new disulfide bonds that emerged during the self-healing simulation increases in GO/vitrimer nanocomposites, which corroborates adding GO into the vitrimer stimulates the bond exchange reaction. Moreover, our simulation results imply that diverse nano-fillers can be adopted for the same purpose.

【 授权许可】

Free