Effect of the Topology on Wetting and Drying of Hydrophobic Porous Materials

Establishing molecular mechanisms of wetting and drying of hydrophobic porous materials is a general problem for science and technology within the subcategories of the theory of liquids, chromatography, nanofluidics, energy storage, recuperation, and dissipation. In this article, we demonstrate a new way to tackle this problem by exploring the effect of the topology of pure silica nanoparticles, nanotubes, and zeolites. Using molecular dynamics simulations, we show how secondary porosity promotes the intrusion of water into micropores and affects the hydrophobicity of materials. It is demonstrated herein that for nano-objects, the hydrophobicity can be controlled by changing the ratio of open to closed nanometer-sized lateral pores. This effect can be exploited to produce new materials for practical applications when the hydrophobicity needs to be regulated without significantly changing the chemistry or structure of the materials. Based on these simulations and theoretical considerations, for pure silica zeolites, we examined and then classified the experimental database of intrusion pressures, thus leading to the prediction of any zeolite’s intrusion pressure. We show a correlation between the intrusion pressure and the ratio of the accessible pore surface area to total pore volume. The correlation is valid for some zeolites and mesoporous materials. It can facilitate choosing prospective candidates for further investigation and possible exploitation, especially for energy storage, recuperation, and dissipation.