物理化学学报 >> 1997, Vol. 13 >> Issue (09): 815-821.doi: 10.3866/PKU.WHXB19970909

研究论文 上一篇    下一篇

由CBr4分子动力学研究观察到的可能的新相

朱小蕾,周志华,卢文庆,黄锦凡,彭盘英   

  1. 南京师范大学化学系,南京 210097
  • 收稿日期:1996-11-25 修回日期:1997-04-21 发布日期:1997-09-15
  • 通讯作者: 朱小蕾

A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr4

Zhu Xiao-Lei,Zhou Zhi-Hua,Lu Wen-Qing,Huang Jin-Fan,Peng Pan-Ying   

  1. Department of Chemistry,Nanjing University,Nanjing 210097
  • Received:1996-11-25 Revised:1997-04-21 Published:1997-09-15
  • Contact: Zhu Xiao-Lei

摘要:

通过分子动力学模拟考察并分析了108个分子组成的分子簇相变的结构、能量和动力学行为.结果表明,分子簇经历了由低温单斜相到新相的转变,该相变包含平动和转动相变.

关键词: 分子动力学模拟, CBr4分子簇, 相变

Abstract:

 A cluster of CBr4 composed of 108 molecules has been examined by molecular dynamics (MD) simulations to analyze the structural, energetic, and kinetic aspects of its phase change. The results showed that the cluster undergoes a change from its low temperature monoclinic phase to a new crystalline phase not yet observed in the bulk when heating, and the phase transition involves both translational and rotational changes.

Key words: Molecular dynamics simulation, CBr4, Phase change