Solvation pressure in spherical mesopores: Macroscopic theory and molecular simulations
Solvation pressure in spherical mesopores: Macroscopic theory and molecular simulations
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DOI：
10.1002/aic.16542
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发表时间：
2020-08
期刊：
影响因子：
3.7
通讯作者：
A. Emelianova;Max A. Maximov;G. Gor
中科院分区：
文献类型：
--
作者：
A. Emelianova;Max A. Maximov;G. Gor
吸附在纳米多孔固体中的流体会产生较高的溶剂化压力，从而使固体变形并影响流体本身的性质。我们用宏观的Derjaguin-Broekhoff-de Boer理论和分子模拟两种方法计算了氮气在77.4K吸附在球形二氧化硅介孔中的溶剂化压力。我们表明，这两种方法都给出了一致的结果，并且观测到的压力在较小的孔洞中增加，达到百兆帕斯卡的数量级。结果也是典型的介孔材料的溶剂化压力，但显著不同于柱状孔几何结构的结果。此外，我们还证明了饱和时的溶剂化压力与倒数孔尺寸的关系是线性的，并且我们利用这个关系来计算固-液表面能。所得结果可用于预测具有球形孔结构的材料中的溶剂化压力和吸附引起的变形。
Fluids adsorbing in nanoporous solids cause high solvation pressures that deform the solids and affect properties of the fluids themselves. We calculate solvation pressure of nitrogen adsorbed at 77.4 K in spherical silica mesopores using two methods: the macroscopic Derjaguin–Broekhoff–de Boer theory and molecular simulations. We show that both approaches give consistent results, and the observed pressures increase in smaller pores reaching the order of a hundred megapascals. The results are also typical for the solvation pressure in mesoporous materials, yet noticeably differ from the results for the cylindrical pore geometry. Furthermore, we show that the dependence of the solvation pressure at saturation on the reciprocal pore size is linear, and we use this relation for the calculation of the solid–liquid surface energy. The results can be employed for the prediction of the solvation pressure and the adsorption‐induced deformation in the material with the spherical pore geometry.