论文标题
使用经典分子动力学在现实条件下碳纳米膜的理论形成
Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics
论文作者
论文摘要
由芳族前体分子制成的碳纳米膜是宏观横向尺寸的自由纳米薄材料。尽管在各种版本中生产了大约二十年，但对它们的内部结构却不知道。在这里，我们提出了使用经典分子动力学模拟的碳纳米膜的形成，结构和机械性能建模的第一次系统理论尝试。我们发现理论生产方案在哪些稳定的膜形成下。它们具有实验观察到的毛孔。然而，他们的年轻模量在系统上比实验确定的大。
Carbon nanomembranes made from aromatic precursor molecules are free standing nanometer thin materials of macroscopic lateral dimensions. Although produced in various versions for about two decades not much is known about their internal structure. Here we present a first systematic theoretical attempt to model the formation, structure, and mechanical properties of carbon nanomembranes using classical molecular dynamics simulations. We find theoretical production scenarios under which stable membranes form. They possess pores as experimentally observed. Their Young's modulus, however, is systematically larger than experimentally determined.
