Mesoporous materials play an important role both in engineering applications and in fundamental research of confined fluids. Adsorption goes hand in hand with the deformation of the absorbent, which has positive and negative sides. It can cause sample aging or can be used in sensing technology. Here, we report the theoretical study of adsorption-induced deformation of the model mesoporous material with ordered corrugated cylindrical pores. Using the classical density functional theory in the local density approximation, we compared the solvation pressure in corrugated and cylindrical pores for nitrogen at sub- and super-critical temperatures. Our results demonstrate qualitative differences between solvation pressures in the two geometries at sub-critical temperatures. The deviations are attributed to the formation of liquid bridges in corrugated pores. However, at super-critical temperatures, there is no abrupt bridge formation and corrugation does not qualitatively change solvation pressure isotherms. We believe that these results could help in the analysis of an adsorption-induced deformation of the materials with distorted pores.

中文翻译：

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吸附引起的具有波纹状圆柱孔的中孔材料的变形

介孔材料在工程应用和密闭流体基础研究中都起着重要作用。吸附与具有正反两面的吸收剂的变形齐头并进。它可能导致样品老化或可用于传感技术。在这里，我们报告了模型介孔材料的有序波纹状圆柱孔的吸附诱导变形的理论研究。在局部密度近似中，使用经典的密度泛函理论，我们比较了在亚临界和超临界温度下，波纹孔和圆柱孔中氮的溶剂化压力。我们的结果表明，在亚临界温度下，两种几何结构中的溶剂化压力之间存在质的差异。偏差归因于波纹孔中液体桥的形成。但是，在超临界温度下，不会突然形成桥，并且波纹不会定性地改变溶剂化等温线。我们相信这些结果可以帮助分析具有孔畸变的材料的吸附诱导变形。