硅与甲烷复合修复氧化石墨烯缺陷的反应分子动力学模拟研究

Reactive molecular dynamics simulation of the repairing of graphene oxide defects with silicon and methane

碳硅复合材料是一种使用广泛的新型材料,但微观层面上的碳硅结合的缺陷限制了其性能的进一步提升。采用分子动力学模拟方法,研究了甲烷和纳米硅组成的碳硅修复体系对氧化石墨烯微孔的修复过程,模拟计算出沉积体系不同碳硅比例时的结构演变、径向分布函数、配位数与碳环的数量变化。提升硅元素的含量能够形成更多的碳硅键,过多的硅元素会导致自聚从而导致硅元素的分布不均匀;提升碳硅沉积体系中的碳含量能够优化硅元素的分布,形成长碳链并构成碳网络,促进缺陷结构的修复,优化结构中的孔洞分布并缩小孔洞的尺寸,从而改善材料的微观结构。

Carbon/silicon composites are widely used as new materials,but the defects of carbon/silicon bonding at the microlevel limit the further improvement of their properties.Molecular dynamics simulation was used to study the repair process of graphene oxide micropores by a carbon-silicon repair system composed of methane and nano-silicon.The structural evolution,radial distribution function,coordination number and the number of carbon rings in the deposition system with different carbon-silicon ratios were simulated and calculated.Increasing the content of silicon could form more C-Si bonds,but too much silicon could lead to self-aggregation and uneven distribution of silicon.Increasing the carbon content in the carbon silicon deposition system could optimize the distribution of silicon elements,form long carbon chains to constitute carbon networks,promote the repair of defective structures,optimize the distribution of pores in the structure and reduce the size of pores,thus improving the microstructure of materials.