沙林毒气和空气透过纳米多孔石墨烯的研究
Sarin and Air Permeation Through a Nanoporous Graphene
摘要：
沙林毒气是一种危险的化学战剂（CWA）。它是一种神经毒剂，能够在15分钟内使人死亡。空气中沙林分子的致死浓度约为30毫克/立方米。对这种气体的实验研究需要非常谨慎的处理和储存安全协议。因此，对沙林毒气的理论和计算研究是非常受欢迎的，并可能提供重要的安全指导，对这种致命物质的管理。在这项工作中，我们研究了沙林，空气和纳米多孔石墨烯之间的相互作用，使用经典的分子动力学模拟的工具。为了在石墨烯选择性过滤沙林的可能性中投下一些光，我们设计了一个中间放置多孔石墨烯纳米片的二分模拟盒。沙林和空气分子最初只放在盒子的一侧，以便产生一个初始压力，使两者都能通过另一侧。盒子的尺寸是这样选择的，石墨烯上的洞是沙林和空气分子到达盒子另一边的唯一可能途径。在10 ns的模拟期间监测通过石墨烯中的孔的分子的数量，并比较不同温度的结果。结果表明，只要孔的尺寸很小，石墨烯和分子之间的范德华力在室温下将沙林保持在石墨烯附近起着重要作用。
英文摘要：
Sarin gas is a dangerous chemical warfare agent (CWA). It is a nerve agent capable of bringing a person to death in about 15 minutes. A lethal concentration of sarin molecules in air is about 30 mg/m3. Experimental research on this gas requires very careful safety protocols for handling and storage. Therefore, theoretical and computational studies on sarin gas are very welcome and might provide important safe guides towards the management of this lethal substance. In this work, we investigated the interactions between sarin, air and nanoporous graphene, using tools of classical molecular dynamics simulations. Aiming to cast some light in the possible sarin selective filtration by graphene, we designed a bipartite simulation box with a porous graphene nanosheet placed at the middle. Sarin and air molecules were initially placed only on one side of the box so as to create an initial pressure towards the passage of both to the other side. The box dimensions were chosen so that the hole in the graphene was the only possible way through which sarin and air molecules can get to the other side of the box. The number of molecules that passed through the hole in graphene was monitored during 10 ns of simulation and the results for different temperatures were compared. The results show that, as far as the size of the holes are small, van der Waals forces between graphene and the molecules play a significant role on keeping sarin near graphene, at room temperature.
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