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Collective contributions to self-diffusion in liquids
Physics-Uspekhi ( IF 2.7 ) Pub Date : 2021-04-27 , DOI: 10.3367/ufne.2020.05.038759
Nikolay P. Malomuzh 1 , Konstantin S. Shakun 1
Affiliation  

The present work is devoted to describing the current state of the collective transport theory in liquids. In this connection, the results of MD-modeling of the root mean square displacement and the velocity autocorrelation function of a molecule (VACFM) at large enough times are discussed. The characteristic function allowing one to estimate the relative value of collective contributions to the self-diffusion coefficient is introduced and studied in detail. Low-frequency spectra of the VACFM are used to determine the Maxwell relaxation time, playing the key role in the approach presented. The possibility of determining the binodal and spinodal positions by the temperature dependences of self-diffusion coefficients on isochores is considered.



中文翻译:

对液体中自扩散的集体贡献

目前的工作致力于描述液体中集体输运理论的现状。在这方面,讨论了在足够大的时间下均方根位移和分子速度自相关函数 (VACFM) 的 MD 建模结果。介绍并详细研究了允许人们估计集体贡献对自扩散系数的相对值的特征函数。VACFM 的低频频谱用于确定麦克斯韦弛豫时间,在所提出的方法中起关键作用。考虑了通过自扩散系数对等距线的温度依赖性来确定双节线和旋节线位置的可能性。

更新日期:2021-04-27
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