纳米多孔材料的吸附诱导变形：流体-吸附剂相互作用和表面冻结对孔隙载荷模量测量的影响
Adsorption-Induced Deformation of a Nanoporous Material: Influence of the Fluid-Adsorbent Interaction and Surface Freezing on the Pore-Load Modulus Measurement
摘要：
液体在纳米多孔材料中的吸附由于强毛细力而导致其变形。液体压力和固体应变（孔隙载荷模量）之间的线性关系提供了一种实验技术，以确定纳米固体的机械性能。令人困惑的实验结果经常被报道，导致一个严重的重新考虑的薄壁的机械性能，引入表面应力，并建议的流体吸附和基体变形的相互影响。这项工作提出了一个分子模拟检查的孔隙负荷测量技术的基本原理。孔隙负荷协议是通过测量固体变形的液体（“数值实验”）的存在下，在实验中重现，并将结果与预期的机械响应的固体。专注于一个单一的纳米片模仿硅的刚度，我们表明，孔负载协议是有效的，只要在孔中的液体保持液体。然而，当有序层可以在固体表面形成时，它显著地影响孔隙负载测量。它表明，这可能会发生以上的凝固点，即使是中等强度的流体-固体相互作用。这一观察结果有助于解释实验数据，特别是在多孔硅中，预期存在的原子级光滑表面可能有利于形成高度有序的流体层。
英文摘要：
Liquid adsorption in nanoporous materials induces their deformation due to strong capillary forces. The linear relationship between the liquid pressure and the solid strain (pore-load modulus) provides an experimental technique to determine the mechanical properties of nanosized solids. Puzzling experimental results have often been reported, leading to a severe reconsideration of the mechanical properties of the thin walls, the introduction of surface stresses, and the suggestion of a mutual influence of fluid adsorption and matrix deformation. This work presents a molecular simulation examination of the fundamentals of the pore-load measurement technique. The pore-load protocol is reproduced as in experiments by measuring the solid deformation in presence of the liquid ("numerical experiment"), and the result is compared to the expected mechanical response of the solid. Focusing on a single nanoplatelet mimicking silicon stiffness, we show that the pore-load protocol is valid as long as the liquid in the pores remains liquid. However, when an ordered layer can form at the solid surface, it significantly affects the pore-load measurement. It is shown that this may happen above the freezing point even for moderately strong fluid-solid interactions. This observation could help for the interpretation of experimental data, in particular in porous silicon, where the expected presence of atomically smooth surfaces could favor the formation of highly ordered fluid layers.
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