中文摘要：

为了有效研究多层石墨烯等石墨烯集合体的力学性能,避免由于实验难度大、全原子计算成本高等带来的困难,基于Tersoff势函数提出一种可用于计算大规模石墨烯的粗粒化分子动力学方法.该方法计算时只需输入原子坐标,大大减少了模型的数据处理,提高了计算效率.通过与全原子模型计算结果比较,本文提出的粗粒化分子动力学方法可以准确预测多层石墨烯的拉伸破坏性能,对制备高性能石墨烯纤维有一定的指导意义.

英文摘要：

To investigate the behavior of multi-layer graphene （MLG） and other graphene assemblies effectively,a coarse-grained molecular dynamics （ CG-MD） method was developed,which conquers the limitations of experimental observations and full atom simulation to some extent. The CG-MD method based on Tersoff potential was used to simulate large scale graphene. The coordinates of the model were needed in the process of computation, which greatly reduced the time of modeling. The comparison between the results of full atom model and CG-MD model was made. It is proved that the CG - MD model can predict the tensile behavior of MLG accurately and it has great significance to producing graphene fiber with high performance.