多层氧化石墨烯单轴拉伸行为的分子动力学模拟

Molecular Dynamics Simulation of Uniaxial Tensile Behavior of Multilayer Graphene Oxide

为探索氧化官能度、堆叠层数和温度对多层氧化石墨烯力学特性及变形行为的影响规律,本文采用分子动力学方法模拟了多层氧化石墨烯的单轴拉伸试验过程。结果表明:双层氧化石墨烯呈现各向同性特征,弹性模量和极限强度与氧化官能度的变化呈负相关;弹性模量受温度影响较小,而极限应力和极限应变受温度影响显著;氧化石墨烯的力学性能基本参量的变化对堆垛层数不敏感。研究结果揭示了影响多层氧化石墨烯力学特性的关键因素,可为介观尺度多层氧化石墨烯材料的应用提供指导。

In order to reveal the influence mechanisms of oxygen-containing group density,stacking layers and temperature on the deformation behavior and mechanical properties of multilayer graphene oxide,molecular dynamics method was employed to simulate the uniaxial tensile deformation process of multilayer graphene oxide.Our results show that:the double-layer graphene oxide is isotropic,the elastic modulus and ultimate strength are negatively related to the change of oxygen-containing group density;the elastic modulus is less affected by temperature,but the ultimate stress and strain are significantly affected;the mechanical properties of multilayer graphene oxide are not sensitive to the number of stacking layers.The results reveal the key factors that affected the mechanical properties of multilayer graphene oxide,which provide guidance for the application of mesoscopic scale multilayer materials.