A series of 3D models of graphene oxide (GO) nanofibers coated poly(vinyl alcohol) (PVA) composites (GO-C-PVA) were structured and their thermodynamic properties were studied by the molecular dynamic (MD) simulations. The results showed that the mechanical properties of GO-C-PVA were much stronger than those of pure PVA and PVA composites with random dispersion of GO. GO nanofibers coated around PVA also increased the glass transition temperature (Tg) of composite and improved its crystallization properties. Moreover, the mechanical properties and Tg of GO-C-PVA were increased with the increase of aspect ration and concentration of GO nanofibers. The maximum Young's modulus, shear and bulk modulus of composite with 10:3 aspect ration and 38.7% GO nanofibers was increased about 10, 8 and 15 times compared with that of pure PVA, respectively. Its yield strength was also increased by 10 times while maintaining excellent stretchability. Its Tg was up to 397.85 °C. The microstructure analyses of materials revealed that GO nanofibers not only interacted strongly with PVA, but also induced PVA crystallization and decrease the free volume of composite, thereby restrained the moving of PVA. Which result in the improvement of the thermodynamic properties of GO-C-PVA combined with the excellent properties of GO itself.

构建了一系列氧化石墨烯（GO）纳米纤维包覆的聚乙烯醇（PVA）复合材料（GO-C-PVA）的3D模型，并通过分子动力学（MD）模拟研究了它们的热力学性质。结果表明，GO-C-PVA的力学性能比纯PVA和GO随机分散的PVA复合材料的力学性能强得多。涂覆在PVA周围的GO纳米纤维还提高了复合材料的玻璃化转变温度（Tg），并改善了其结晶性能。而且，GO-C-PVA的力学性能和Tg随长径比和GO纳米纤维浓度的增加而增加。长宽比为10：3和GO纤维为38.7％的复合材料的最大杨氏模量，剪切模量和体积模量分别比纯PVA分别提高了约10倍，8倍和15倍。其屈服强度也提高了10倍，同时保持了出色的拉伸性。其Tg高达397.85℃。材料的微观结构分析表明，GO纳米纤维不仅与PVA强烈相互作用，而且还引起PVA结晶并降低了复合材料的自由体积，从而抑制了PVA的移动。从而改善了GO-C-PVA的热力学性能，并结合了GO本身的优异性能。