联苯碳（苯并）膜的加氢动力学
Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes
摘要：
石墨烯的出现引发了材料科学的一场革命。正因为如此，人们对其他碳基结构重新产生了兴趣。石墨烯是最终的（只有一个原子厚）膜。有人提出，石墨烯可以作为标准气体（如氩气和氦气）的不可渗透膜。石墨烯类多孔膜，但呈现较大的孔隙率和潜在的选择性，将有许多技术应用。联亚苯基碳（BPC），有时称为亚石墨烯，是这些结构之一。BPC是一种多孔的二维（平面）同素异形体碳，其孔隙类似于典型的筛腔和/或某种沸石。在这项工作中，我们研究了在不同条件下（氢化等离子体密度，温度等）的BPC膜的氢化动力学。我们已经进行了广泛的研究，通过完全原子分子动力学（MD）模拟使用的反应力场ReaxFF，在著名的大规模原子/分子大规模并行模拟器（LAMMPS）代码中实现。我们的研究结果表明，BPC氢化过程表现出非常复杂的模式，在石墨烯氢化的情况下观察到的相关域（氢化岛）的形成也在这里观察到。MD结果还表明，在加氢条件下，BPC结构发生了拓扑结构的变化，发生结构转变的孔和大量加氢会产生明显的结构损伤，形成大的缺陷区和大的结构孔，导致结构坍塌。
英文摘要：
The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can work as impermeable membrane to standard gases, such argon and helium. Graphene-like porous membranes, but presenting larger porosity and potential selectivity would have many technological applications. Biphenylene carbon (BPC), sometimes called graphenylene, is one of these structures. BPC is a porous two-dimensional (planar) allotrope carbon, with its pores resembling typical sieve cavities and/or some kind of zeolites. In this work, we have investigated the hydrogenation dynamics of BPC membranes under different conditions (hydrogenation plasma density, temperature, etc.). We have carried out an extensive study through fully atomistic molecular dynamics (MD) simulations using the reactive force field ReaxFF, as implemented in the well-known Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. Our results show that the BPC hydrogenation processes exhibit very complex patterns and the formation of correlated domains (hydrogenated islands) observed in the case of graphene hydrogenation was also observed here. MD results also show that under hydrogenation BPC structure undergoes a change in its topology, the pores undergoing structural transformations and extensive hydrogenation can produce significant structural damages, with the formation of large defective areas and large structural holes, leading to structural collapse.
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