石墨烯
材料科学
氧化物
分子动力学
堆积
热塑性塑料
聚合物
聚醚酰亚胺
化学物理
静电学
化学工程
复合材料
计算化学
纳米技术
物理化学
有机化学
化学
冶金
工程类
作者
Mayu Morita,Yutaka Oya,Nobuhiko Kato,Kazuki Mori,Jun Koyanagi
出处
期刊:Polymers
[MDPI AG]
日期:2022-06-25
卷期号:14 (13): 2579-2579
被引量:12
标识
DOI:10.3390/polym14132579
摘要
In this study, the atomistic-scale mechanisms affecting the interfacial stability of a thermoplastic polymer/graphene oxide interface are investigated using molecular dynamics simulations. Different combinations of thermoplastic polymers (polyethersulfone (PES) and polyetherimide (PEI)) and graphene oxides modified with -O-, -OH, and -COOH are prepared. PES is found to be more strongly stabilized with modified/functionalized graphene oxide in the order of -COOH, -OH, -O-, which is opposite to the stability order of PEI. Our results suggest that these orders of stability are governed by a balance between the following two factors resulting from electrostatic interactions: (1) atoms with a strong charge bias attract each other, thereby stabilizing the interface; (2) the excluded-volume effect of the functional groups on graphene oxide destabilizes the interface by preventing π-π stacking of aromatic rings.
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