Density Functional Theory Model for Adsorption-Induced Deformation of Mesoporous Materials with Nonconvex Pore Geometry
Density Functional Theory Model for Adsorption-Induced Deformation of Mesoporous Materials with Nonconvex Pore Geometry
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非凸孔几何介孔材料吸附引起变形的密度泛函理论模型
DOI：
10.1021/acs.jpcc.0c03963
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Gor, Gennady Y.
中科院分区：
文献类型：
--
作者：
Kolesnikov, Andrei L.;Budkov, Yury A.;Gor, Gennady Y.
流体在纳米多孔介质中的吸附引起导致变形的机械应力。这种现象是普遍存在的，其大小取决于孔径和几何形状。吸附和吸附引起的变形通常在狭缝形状或凸形（圆柱形或球形）孔中建模。然而，许多多孔材料是由球形颗粒组成的，因此孔隙是由凸固体表面之间的颗粒间空间形成的。在这里，我们提出了第一个理论研究的吸附诱导变形的非凸孔，特别是，我们研究了模板介孔碳。该模型是基于经典的密度泛函理论的局部密度近似适用于描述硬球相互作用。预测了氮在CMK-3炭上的吸附等温线和溶剂化压力等温线。吸附等温线的形状与实验等温线的形状相匹配。预测的溶剂化压力等温线是定性不同的溶剂化压力等温线在圆柱形孔。我们将这种差异归因于相邻棒之间形成的液体桥。我们的研究结果表明，在现有的模型中，吸附引起的变形与非凸孔的材料不能预测。这些结果对理解固结颗粒介质的吸附变形有一定的指导意义。
Adsorption of fluids in nanoporous media causes mechanical stresses which result in deformation. This phenomenon is ubiquitous, and its magnitude depends on the pore size and geometry. Adsorption and adsorption-induced deformation are typically modeled in slit-shape or convex (cylindrical or spherical) pores. However, many porous materials are composed of spherical grains, so that the pores are formed by the intergranular spaces between the convex solid surfaces. Here, we present a first theoretical study of adsorption-induced deformation in nonconvex pores; in particular, we studied the templated mesoporous carbons. The model is based on classical density functional theory within the local density approximation applied to the description of hard-sphere interactions. We predict the adsorption isotherms and solvation pressure isotherms for nitrogen adsorption in CMK-3 carbons. The shape of the adsorption isotherm matches the shape of the experimental isotherm. The predicted solvation pressure isotherms are qualitatively different from the solvation pressure isotherms in cylindrical pores. We attribute this difference to the formation of liquid bridges between the adjacent rods. Our results suggest that adsorption-induced deformation in materials with nonconvex pores cannot be predicted within the existing models. These results may shed some light on understanding the adsorption-induced deformation of consolidated granular media.
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影响因子：
3.9
作者：
Gor, Gennady Yu.;Neimark, Alexander V.
通讯作者：
Neimark, Alexander V.
DOI：
--
发表时间：
1993
期刊：
影响因子：
--
作者：
H. Dobbs;J. Yeomans
通讯作者：
J. Yeomans
影响因子：
3.9
作者：
Lukas Ludescher;Roland Morak;C. Balzer;Anna M. Waag;S. Braxmeier;Florian Putz;S. Busch;G. Gor;A. Neimark;N. Hüsing;G. Reichenauer;O. Paris
通讯作者：
Lukas Ludescher;Roland Morak;C. Balzer;Anna M. Waag;S. Braxmeier;Florian Putz;S. Busch;G. Gor;A. Neimark;N. Hüsing;G. Reichenauer;O. Paris
影响因子：
8.6
作者：
Guenther, Gerrit;Prass, Johannes;Schoen, Martin
通讯作者：
Schoen, Martin
吸附引起的微孔固体变形：百年理论的新见解
DOI：
10.1021/acs.jpcc.9b10053
发表时间：
2019
期刊：
The Journal of Physical Chemistry C
影响因子：
--
作者：
Neimark, Alexander V.;Grenev, Ivan
通讯作者：
Grenev, Ivan