石墨烯狭缝孔中水的静态介电常数剖面及粗粒化方法
Static Dielectric Permittivity Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores
AI总结：
研究通过推导格林-库波关系，揭示了石墨烯狭缝孔中水的介电响应特性，展示了介电界面位置对电容的影响，并验证了水在纳米尺度下的本征介电行为。
摘要：
纳米受限流体的介电响应在技术与生物系统中至关重要，但其从分子模拟中计算和解释往往因边界条件不明确而模糊。我们重新推导了平面约束中流体空间解析线性介电响应的格林-库波关系，明确考虑边界条件，并表明由平衡推导出的剖面与通过外部场获得的剖面一致。我们识别了文献中的常见误解，并概述了微观介电行为如何粗粒化以连接到实验可观察性。模拟显示，水在约1纳米的限制下仍保持本征的介电响应。决定电容的减少有效介电响应来自于介电界面的放置。利用有效介质理论，我们证明了实验和理论中报告的远距离减少与表面约1纳米以外的本征行为一致。有效的响应自然映射到界面电容，模拟水的介电特性在模拟设置和水模型中稳健，反映了普遍的极化相关性。
英文摘要：
The dielectric response of nano-confined fluids is crucial across technologies and biological systems, yet its calculation and interpretation from molecular simulations are often muddled by unclear boundary conditions. We re-derive the Green--Kubo relation for the spatially resolved linear dielectric response of fluids in planar confinement, explicitly accounting for boundary conditions and showing that equilibrium-derived profiles agree with those obtained from external fields. We identify common misconceptions in the literature and outline how microscopic dielectric behavior can be coarse-grained to connect with experimental observables. Simulations show that water retains a bulk-like dielectric response down to $\sim 1\,\mathrm{nm}$ confinement. The reduced \emph{effective} dielectric response that governs capacitance arises from the placement of the dielectric interface. Using effective-medium theory, we demonstrate that long-range reductions reported in experiments and theory are consistent with bulk-like behavior beyond about $1\,\mathrm{nm}$ from the surface. The effective response naturally maps onto an interfacial capacitance, and the dielectric properties of simulated water are robust across simulation setups and water models, reflecting universal polarization correlations.
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