Study of Solid Phases of Cyclohexane by Molecular Dynamics Calculations
作者:
V. Ehrenberg,
C. Hoheisel,
A. Würflinger,
期刊:
Physics and Chemistry of Liquids
(Taylor Available online 1992)
卷期:
Volume 25,
issue 1
页码: 27-36
ISSN:0031-9104
年代: 1992
DOI:10.1080/00319109208027284
出版商: Taylor & Francis Group
关键词: Plastic phase;phase transition;rotational dynamics
数据来源: Taylor
摘要:
With an improved six-centre Lennard–Jones pair potential the recently started molecular dynamics (MD) investigation of rotator phases in cyclohexane was extended. The phase transition from the liquid to the plastic phase of fee structure (solid I) could be more precisely determined and analyzed in terms of time correlation functions. The transition from the solid I to the low-temperature solid phase II could also be observed. Both transitions occur at thermodynamic conditions, which are in good agreement with experimental findings. This seems to be a good indication of the applicability of the present potential model. In order to study in detail the rotations around the symmetry-axes C2 and C3 of the molecules, suitable angle-distributions for nearest neighbour molecule pairs have been determined. The results show that relatively small changes of the rotational dynamics occur for the liquid-plastic transition, while the solid I–solid II transition is accompanied by strong alterations of the rotational behaviour. In particular, our findings contrast with accepted experimental evidence for the fact that rotations around the C3-axis are less hindered than those around the C2-axis in solid I phase.
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