Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures
作者: S. A. KozlovaS. A. GubinI. V. MaklashovaA. A. Selezenev
作者单位: 1National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)
2The Russian Federal Nuclear Center All-Russian Research Institute of Experimental Physics (VNIIEF)
刊名: Russian Journal of Physical Chemistry A, 2017, Vol.91 (11), pp.2157-2160
来源数据库: Springer Journal
DOI: 10.1134/S0036024417110115
关键词: Molecular dynamicsReactive force field ReaxFF-lgHugoniot methodShock curve Hugoniots
英文摘要: Molecular dynamic simulations of isothermal compression parameters are performed for a hexanitrohexaazaisowurtzitane single crystal (C6H6O12N12) using a modified ReaxFF-log reactive force field. It is shown that the pressure–compression ratio curve for a single C6H6O12N12 crystal at constant temperature T = 300 K in pressure range P = 0.05–40 GPa is in satisfactory agreement with experimental compression isotherms obtained for a single C6H6O12N12 crystal. Hugoniot molecular-dynamic simulations of the shock-wave hydrostatic compression of a single C6H6O12N12 crystal are performed. Along with Hugoniot...
原始语种摘要: Molecular dynamic simulations of isothermal compression parameters are performed for a hexanitrohexaazaisowurtzitane single crystal (C6H6O12N12) using a modified ReaxFF-log reactive force field. It is shown that the pressure–compression ratio curve for a single C6H6O12N12 crystal at constant temperature T = 300 K in pressure range P = 0.05–40 GPa is in satisfactory agreement with experimental compression isotherms obtained for a single C6H6O12N12 crystal. Hugoniot molecular-dynamic simulations of the shock-wave hydrostatic compression of a single C6H6O12N12 crystal are performed. Along with Hugoniot...
全文获取路径: Springer  (合作)
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来源刊物:
影响因子:0.386 (2012)

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关键词翻译
关键词翻译
  • crystal 晶体
  • single 单独的
  • properties 道具
  • compression 压缩
  • dynamic 动力学的
  • agreement 协议
  • pressure 压力
  • adiabat 绝热线
  • parameters 参数
  • calculated 计算的