• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Mechanism of water separation from a gaseous mixture via nanoporous graphene using molecular dynamics simulation
【24h】

Mechanism of water separation from a gaseous mixture via nanoporous graphene using molecular dynamics simulation

机译：分子动力学模拟通过纳米多孔石墨烯从气体混合物中分离水的机理

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We present an investigation on the permeability and selectivity of graphene sheets with designed sub nanometer pores using molecular dynamics simulations. We show that nanoporous graphene can be used to separate water from a gaseous mixture of nitrogen, oxygen and water. The obtained results show that the separation is performed based on the absorption of water molecules on the nanoporous graphene surface. Pore size plays an important role in the possible formation of water clusters on the nanoporous graphene surface. In graphene sheets with large pores, the space between the neighboring graphene becomes smaller and water molecules form a cluster on the graphene surface quickly. Because the size of the water clusters is larger than that of the nanopore, they cannot pass through it, whereas nitrogen and oxygen molecules are able to pass through the nanoporous graphene. In this study, we propose a mechanism for the formation of water clusters on the nanoporous graphene surface. To illustrate the different steps of the proposed mechanism, several investigations were performed such as calculation of the distribution and accumulation of water molecules on the graphene surface, angle between the dipolar moment vector of water molecules and the graphene surface and formation and movement of multi-layer clusters. Moreover, a specific method to pass N-2 and O-2 molecules through nanoporous graphene is presented.
机译：我们使用分子动力学模拟研究了具有设计的亚纳米孔的石墨烯片的渗透性和选择性。我们表明，纳米多孔石墨烯可用于从氮气，氧气和水的气态混合物中分离水。所得结果表明，分离是基于纳米多孔石墨烯表面上水分子的吸收来进行的。孔径在纳米多孔石墨烯表面可能形成水团簇中起着重要作用。在具有大孔的石墨烯片中，相邻石墨烯之间的空间变小，并且水分子迅速在石墨烯表面上形成簇。由于水簇的大小大于纳米孔的大小，因此它们无法通过，而氮和氧分子则能够通过纳米孔石墨烯。在这项研究中，我们提出了一种在纳米多孔石墨烯表面形成水团簇的机制。为了说明所提出机制的不同步骤，进行了一些研究，例如计算石墨烯表面上水分子的分布和累积，水分子的偶极矩矢量与石墨烯表面之间的夹角以及多分子的形成和运动。层群集。此外，提出了一种使N-2和O-2分子通过纳米多孔石墨烯的具体方法。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号