石墨烯
材料科学
结块
氧化物
聚合物
分子动力学
纳米复合材料
聚合物纳米复合材料
复合材料
分子间力
纳米技术
体积热力学
化学物理
化学工程
分子
热力学
计算化学
有机化学
化学
物理
工程类
冶金
作者
Matthew Alan Reil,Joseph Hoffman,Paul Predecki,M. Kumosa
标识
DOI:10.1016/j.compscitech.2024.110433
摘要
The spatial arrangement of graphene (G) or graphene oxide (GO) nanoplate agglomerations will significantly impact the material properties of graphene-based polymer nanocomposites. Therefore, we investigated the stability of G and GO agglomerates without the presence of a polymer network using molecular dynamics (MD) simulations, which was not considered in our previous work (Reil, 2022) [15]; [16]. G and GO nanoplates, often procured in powder forms, display a significant volume difference by visual observation. To this end, MD simulations were performed to model G or GO agglomerations in the powder form, including the effects of varied plate dimensions and localized surface oxidation. G plates on average released 231 kcal/mol upon agglomerating into aligned stacks, closely matching results in the literature. Simulations of GO resulted in agglomerations of clusters of plates rather than aligned stacks, releasing on average 16 % less energy than G. The clustered arrangement of GO plate agglomerates in simulations occupied a volume approximately 7x that of the aligned stack G plates, closely replicating the experimentally determined volume ratio of 10x. This research could yield further insight into the behavior of G and GO when in the presence of various polymer networks, which could be different than in isolation.
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