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A theory for self-diffusion in liquids

机译:液体中自我扩散的理论

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摘要

We propose an alternative approach to self-diffusion in an atomic liquid. Our starting point is an oscillatory motion of a tagged particle in its first solvation shell (cage). Only after cage relaxation is taken into account is the tagged particle able to diffuse. This approach is suitable for describing liquids where the concept of binary collisions breaks down and the self-diffusion coefficient is small. Our predictions quantitatively agree with the results of MD simulations in a broad range of densities and temperatures up to the freezing transition.
机译:我们提出了一种在原子液体中自我扩散的替代方法。我们的起点是标记的粒子在其第一个溶剂化壳(笼)中的振荡运动。只有考虑到笼子松弛后,标记的粒子才能扩散。该方法适用于描述二元碰撞概念破裂且自扩散系数较小的液体。我们的预测在广泛的密度和温度范围内,直至冻结转变,都与MD模拟的结果在数量上相符。

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