Theoretical framework for the atomistic modeling of frequency-dependent liquid-solid friction
Theoretical framework for the atomistic modeling of frequency-dependent liquid-solid friction
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频率相关液固摩擦原子建模的理论框架
DOI：
10.1103/physrevresearch.3.l032019
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发表时间：
2021
影响因子：
4.2
通讯作者：
Yamaguchi Yasutaka
中科院分区：
文献类型：
--
作者：
Oga Haruki;Omori Takeshi;Herrero Cecilia;Merabia Samy;Joly Laurent;Yamaguchi Yasutaka
纳米流体在能源转换和海水淡化应用方面显示出巨大的前景。纳米流体器件的性能是由液-固摩擦控制的，用纳维尔摩擦系数(FC)来量化。尽管经过了几十年的研究，但目前还没有成熟的通用框架来从原子模拟中确定频率相关的Navier FC。在这里，我们从随机力自相关可以与流体动力边界条件相关的观察结果出发，导出了将Navier FC与围墙上的随机力自相关联系起来的解析表达式，在该边界条件下出现了Navier FC。这个分析框架是通用的，因为它明确地包括了系统大小依赖和FC的频率依赖，这使我们能够解决(I)在FC评估中长期存在的平台问题和(Ii)Lennard-Jones液体的液-固摩擦的非马尔科夫行为以及水在不同壁面和不同温度下的非马尔科夫行为，包括过冷区域。这一框架为探索各种复杂液体的频率相关FC开辟了道路。
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.