Theoretical framework for the atomistic modeling of frequency-dependent liquid-solid friction,Physical Review Research

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Theoretical framework for the atomistic modeling of frequency-dependent liquid-solid friction
Physical Review Research ( IF 3.5 ) Pub Date : 2021-07-27 , DOI: 10.1103/physrevresearch.3.l032019
Haruki Oga ₁ , Takeshi Omori ₂ , Cecilia Herrero ₃ , Samy Merabia ₃ , Laurent Joly _{3,

4} , Yasutaka Yamaguchi _{1,

5}

Affiliation

Nanofluidics shows great promise for energy conversion and desalination applications. The performance of nanofluidic devices is controlled by liquid-solid friction, quantified by the Navier friction coefficient (FC). Despite decades of research, there is no well-established generic framework to determine the frequency-dependent Navier FC from atomistic simulations. Here, we have derived analytical expressions to connect the Navier FC to the random force autocorrelation on the confining wall, from the observation that the random force autocorrelation can be related to the hydrodynamic boundary condition, where the Navier FC appears. The analytical framework is generic in the sense that it explicitly includes the system size dependence and also the frequency dependence of the FC, which enabled us to address (i) the long-standing plateau issue in the evaluation of the FC and (ii) the non-Markovian behavior of liquid-solid friction of a Lennard-Jones liquid and of water on various walls and at various temperatures, including the supercooled regime. This framework opens the way to explore the frequency-dependent FC for a wide range of complex liquids.

中文翻译：

频率相关液固摩擦原子建模的理论框架

纳米流体在能量转换和海水淡化应用方面显示出巨大的前景。纳米流体装置的性能由液固摩擦控制，由纳维摩擦系数 (FC) 量化。尽管进行了数十年的研究，但还没有完善的通用框架来从原子模拟中确定与频率相关的 Navier FC。在这里，我们推导出了解析表达式，将 Navier FC 与围壁上的随机力自相关联系起来，观察到随机力自相关可能与 Navier FC 出现的流体动力边界条件相关。分析框架是通用的，因为它明确包括系统大小依赖性以及 FC 的频率依赖性，这使我们能够解决 (i) FC 评估中长期存在的高原问题和 (ii) Lennard-Jones 液体和水在不同壁和不同温度下的液固摩擦的非马尔可夫行为，包括过冷状态。该框架为探索各种复杂液体的频率相关 FC 开辟了道路。

更新日期：2021-07-27

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