使用虚拟 Thomas-Fermi 流体进行电子屏蔽以预测金属表面离子液体的润湿与相变
Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces
AI总结：
提出基于 Thomas-Fermi 形式体系的虚拟流体方法，通过可调屏蔽长度描述不完美金属表面的电子屏蔽，预测离子液体在绝缘至金属条件切换时的润湿转变。
摘要：
与储能、电化学和催化相关，离子和偶极液体表现出出乎意料的行为，尤其是在受限条件下。除了吸附、过屏蔽和拥挤效应之外，实验还突出了新现象，如非传统屏蔽以及受限表面电子性质（金属与绝缘体）的影响。这些行为挑战了现有框架，凸显了需要能够充分包容受限液体性质的工具。在此，我们引入一种新方法，在捕捉界面流体分子特性的同时考虑电子屏蔽。尽管现有策略考虑完美金属或绝缘体表面，我们基于 Thomas-Fermi 形式体系开发了一种有效方法，可处理这些渐近极限之间任何不完美金属。我们的方法通过带电粒子的“虚拟”Thomas-Fermi 流体描述金属内静电相互作用，其 Debye 长度设定屏蔽长度 λ。我们证明该方法能捕捉随 λ 变化的静电相互作用衰减和电化学行为。将此策略应用于离子液体，我们揭示了从绝缘条件切换到金属条件时的润湿转变。
英文摘要：
Of relevance to energy storage, electrochemistry and catalysis, ionic and dipolar liquids display unexpected behaviours-especially in confinement. Beyond adsorption, over-screening and crowding effects, experiments have highlighted novel phenomena, such as unconventional screening and the impact of the electronic nature-metallic versus insulating - of the confining surface. Such behaviours, which challenge existing frameworks, highlight the need for tools to fully embrace the properties of confined liquids. Here we introduce a novel approach that involves electronic screening while capturing molecular aspects of interfacial fluids. Although available strategies consider perfect metal or insulator surfaces, we build on the Thomas-Fermi formalism to develop an effective approach that deals with any imperfect metal between these asymptotes. Our approach describes electrostatic interactions within the metal through a 'virtual' Thomas-Fermi fluid of charged particles, whose Debye length sets the screening length $λ$. We show that this method captures the electrostatic interaction decay and electrochemical behaviour on varying $λ$. By applying this strategy to an ionic liquid, we unveil a wetting transition on switching from insulating to metallic conditions.
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