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首页> 外文期刊>The Journal of Chemical Physics >A simple closure procedure for the study of velocity autocorrelation functions in fluids as a 'bridge' between different theoretical approaches
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A simple closure procedure for the study of velocity autocorrelation functions in fluids as a 'bridge' between different theoretical approaches

机译:一种简单的闭合程序,用于研究流体中的速度自相关函数作为不同理论方法之间的“桥梁”

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摘要

Velocity autocorrelation functions (VAFs) of the fluids are studied on short- and long-time scales within a unified approach. This approach is based on an effective summation of the infinite continued fraction at a reasonable assumption about convergence of relaxation times of the high order memory functions, which have a purely kinetic origin. The VAFs obtained within our method are compared with computer simulation data for the liquid Ne at different densities and the results, which follow from the Markovian approximation for the highest order kinetic kernels. It is shown that in all the thermodynamic points and at the chosen level of the hierarchy, our results agree much better with the molecular dynamic data than those of the Markovian approximation. The density dependence of the transition time, needed for the fluid to attain the hydrodynamic stage of evolution, is evaluated. The common and distinctive features of our method are discussed in their relations to the generalized collective mode theory, the mode coupling theory, and some other theoretical approaches. Published by AIP Publishing.
机译:在统一的方法中,研究了流体的速度自相关函数(VAFS),在统一的方法中进行了短期和长期尺度。该方法基于无限持续的分数的有效求和,合理假设关于高阶记忆功能的弛豫时间的收敛,其具有纯粹的动力学来源。在我们的方法中获得的VAFS与不同密度的液体NE的计算机模拟数据进行比较,从而从Markovian近似为最高阶动态内核的结果进行比较。结果表明,在所有热力学点和层次结构的所选择的水平中,我们的结果与分子动态数据更好地达到比马尔科维亚近似的那些更好。评估了流体所需的过渡时间的密度依赖性达到进化的流体动力学阶段。我们的方法的共同和独特特征在其与广义集体模式理论,模式耦合理论和其他一些理论方法的关系中讨论。通过AIP发布发布。

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