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Molecular dynamics simulation of the mechanical properties of multilayer graphene oxide nanosheets

机译：多层氧化石墨烯纳米片力学性能的分子动力学模拟

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Multilayer graphene oxide (GO) is an attractive candidate for new applications in nanoelectromechanical materials and structural reinforcement nanocomposites due to its strong mechanical properties. In this study, the mechanical properties and failure mechanism of multilayer GO nanosheets were studied by non-equilibrium molecular dynamics simulation. The simulated Young's modulus, fracture stresses, and fracture strains were found to be consistent with the experimentally measured values. The effects of the surface oxidation content of GO and the stacking layer number on these mechanical properties were investigated. The oxidation content has a larger influence on the mechanical properties compared with the layer number. The failure of multilayer GO nanosheets undergoes a relatively slow cracking process due to the existence of functional groups and the stacking layers. There appears to be different two-dimensional stress distributions on multilayer GO sheets from the outer layer to inner layer. The Young's modulus and the fracture strength of the middle layer are generally larger than those in the outer layer. The fracture of the outside GO sheet begins first, and then the failure of the inner GO sheet occurs with a delayering process. The simulation result is expected to improve understanding of the mechanical behavior of multilayer GO nanosheets.
机译：多层氧化石墨烯（GO）具有很强的机械性能，因此在纳米机电材料和结构增强纳米复合材料中的新应用很有吸引力。本研究通过非平衡分子动力学模拟研究了多层GO纳米片的力学性能和破坏机理。发现模拟的杨氏模量，断裂应力和断裂应变与实验测量值一致。研究了GO的表面氧化含量和堆积层数对这些机械性能的影响。与层数相比，氧化含量对机械性能的影响更大。由于官能团和堆叠层的存在，多层GO纳米片的失效经历了相对缓慢的破裂过程。从外层到内层，多层GO片材上似乎存在不同的二维应力分布。中间层的杨氏模量和断裂强度通常大于外层中的杨氏模量和断裂强度。外GO板的断裂首先开始，然后内GO板的断裂通过延迟过程发生。预计模拟结果将改善对多层GO纳米片机械性能的理解。

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