Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement

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• 作者：Yingzhe Liu ; Tao Yu ; Weipeng Lai ; Ying Kang ; Zhongxue Ge
• 关键词：Encapsulation ; Dipole ; dipole interaction ; Thermal stability ; Molecular dynamics simulation ; Density functional theory calculation
• 刊名：Journal of Molecular Modeling
• 出版年：2015
• 出版时间：March 2015
• 年：2015
• 卷：21
• 期：3
• 全文大小：1,571 KB
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• 作者单位：Yingzhe Liu (1)
  Tao Yu (1) (2)
  Weipeng Lai (1)
  Ying Kang (1)
  Zhongxue Ge (1)
  
  1. Xi’an Modern Chemistry Research Institute, Xi’an, 710065, People’s Republic of China
  2. School of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, People’s Republic of China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

The structural characteristics involving thermal stabilities of liquid nitromethane (NM)—one of the simplest energetic materials—confined within a graphene (GRA) bilayer were investigated by means of all-atom molecular dynamics simulations and density functional theory calculations. The results show that ordered and layered structures are formed at the confinement of the GRA bilayer induced by the van der Waals attractions of NM with GRA and the dipole–dipole interactions of NM, which is strongly dependent on the confinement size, i.e., the GRA bilayer distance. These unique intermolecular arrangements and preferred orientations of confined NM lead to higher stabilities than bulk NM revealed by bond dissociation energy calculations. Graphical Abstract Liquid nitromethane within a graphene bilayer