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Molecular‐dynamics study of highly supercooled liquids: Dynamical singularities near the liquid‐glass transition

 

作者: Y. Hiwatari,   H. Miyagawa,   T. Muranaka,   K. Uehara,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1992)
卷期: Volume 256, issue 1  

页码: 155-164

 

ISSN:0094-243X

 

年代: 1992

 

DOI:10.1063/1.42455

 

出版商: AIP

 

数据来源: AIP

 

摘要:

We report on the molecular‐dynamics (MD) study of the binary soft‐sphere fluids, focusing our attention on their dynamical properties of the supercooled fluid phase and the dynamical anomalies associated with the liquid‐glass transition. The time dependent behavior of the mean‐square displacement, intermediate scattering functions, both of the self (incoherent) and total correlations, also the dynamical structure factor and non‐Gaussian parameter (NGP) are examined. Because of a rather short time window searched by the MD simulation, it is only an apparent dynamical behavior (e.g. on the diffusion coefficient, the long‐time decay of the density autocorrelation function and so on) that we can observe through the MD simulation in the vicinity of the transition, in which the longest relaxation time far exceeds the time scale of the MD simulation. Therefore, it accompanies severe difficulties in practice with an accurate determination of the glass transition temperature of the system from the properties of the long time behavior alone. The results of the MD simulation are compared with the trapping diffusion model (TDM) recently developed by Odagaki and Hiwatari. It is concluded that our results of the MD simulation are in excellent agreement with the TDM. With this, the glass transition can be more properly determined by maxima of the NGP, which take place in an intermediate time scale comparable to that of the MD simulation.

 

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