• 文献标题:   Self-Enhanced Catalytic Activities of Functionalized Graphene Sheets in the Combustion of Nitromethane: Molecular Dynamic Simulations by Molecular Reactive Force Field
  • 文献类型:   Article
  • 作  者:   ZHANG CY, WEN YS, XUE XG
  • 作者关键词:   functionalized graphene, selfenhanced catalytic activity, nitromethane, combustion, reaxff, molecular dynamics simulation
  • 出版物名称:   ACS APPLIED MATERIALS INTERFACES
  • ISSN:   1944-8244 EI 1944-8252
  • 通讯作者地址:   China Acad Engn Phys
  • 被引频次:   25
  • DOI:   10.1021/am501562m
  • 出版年:   2014

▎ 摘  要

Functionalized graphene sheet (FGS) is a promising additive that enhances fuel/propellant combustion, and the determination of its mechanism has attracted much interest. In the present study, a series of molecular dynamic simulations based on a reactive force field (ReaxFF) are performed to explore the catalytic activity (CA) of FGS in the thermal decay of nitromethane (NM, CH3NO2). FGSs and pristine graphene sheets (GSs) are oxidized in hot NM liquid to increase their functionalities and subsequently show self-enhanced CAs during the decay. The CAs result from the interatomic exchanges between the functional groups on the sheets and the NM liquid, i.e., mainly between H and O atoms. CA is dependent on the density of NM, functionalities of sheets, and temperature. The GSs and FGSs that originally exhibit different functionalities tend to possess similar functionalities and consequently similar CM as temperature increases. Other carbon materials and their oxides can accelerate combustion of other fuels/propellants similar to NM, provided that they can be dispersed and their key reaction steps in combustion are similar to NM.