由CBr4分子动力学研究观察到的可能的新相

doi:10.3866/PKU.WHXB19970909

Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (09): 815-821.doi: 10.3866/PKU.WHXB19970909

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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

Department of Chemistry,Nanjing University,Nanjing 210097

Received:1996-11-25 Revised:1997-04-21 Published:1997-09-15
Contact: Zhu Xiao-Lei

Abstract

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

Zhu Xiao-Lei,Zhou Zhi-Hua,Lu Wen-Qing,Huang Jin-Fan,Peng Pan-Ying. A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr₄[J]. Acta Phys. -Chim. Sin. 1997, 13(09), 815-821. doi: 10.3866/PKU.WHXB19970909

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

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