Zhang Xingli, Chen Zhiyue, Lu Liyan, Wang Jiankai
College of Mechanical and Electrical Engineering, Northeast Forestry University, Harbin 150040, China.
College of Underwater Acoustic Engineering, Harbin Engineering University, Harbin 150009, China.
Nanomaterials (Basel). 2022 Nov 24;12(23):4170. doi: 10.3390/nano12234170.
Cellulose nanocrystals (CNCs) have received a significant amount of attention due to their excellent physiochemical properties. Herein, based on bioinspired layered materials with excellent mechanical properties, a CNCs-graphene layered structure with covalent linkages (C-C bond) is constructed. The mechanical properties are systematically studied by molecular dynamics (MD) simulations in terms of the effects of temperature, strain rate and the covalent bond content. Compared to pristine CNCs, the mechanical performance of the CNCs-graphene layered structure has significantly improved. The elastic modulus of the layered structure decreases with the increase of temperature and increases with the increase of strain rate and covalent bond coverage. The results show that the covalent bonding and van der Waals force interactions at the interfaces play an important role in the interfacial adhesion and load transfer capacity of composite materials. These findings can be useful in further modeling of other graphene-based polymers at the atomic scale, which will be critical for their potential applications as functional materials.
由于其优异的物理化学性质，纤维素纳米晶体（CNCs）受到了广泛关注。在此，基于具有优异机械性能的仿生层状材料，构建了一种具有共价键（C-C键）的CNCs-石墨烯层状结构。通过分子动力学（MD）模拟，从温度、应变率和共价键含量的影响方面系统地研究了其机械性能。与原始CNCs相比，CNCs-石墨烯层状结构的机械性能有了显著提高。层状结构的弹性模量随温度升高而降低，随应变率和共价键覆盖率的增加而增加。结果表明，界面处的共价键合和范德华力相互作用在复合材料的界面粘附和载荷传递能力中起着重要作用。这些发现对于进一步在原子尺度上对其他基于石墨烯的聚合物进行建模可能是有用的，这对于它们作为功能材料的潜在应用至关重要。
