دورية أكاديمية
Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective.
| العنوان: | Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective. |
|---|---|
| المؤلفون: | Le Donne, Andrea, Littlefair, Josh D., Tortora, Marco, Merchiori, Sebastiano, Bartolomé, Luis, Grosu, Yaroslav, Meloni, Simone |
| المصدر: | Journal of Chemical Physics; 11/14/2023, Vol. 159 Issue 18, p1-12, 12p |
| مصطلحات موضوعية: | SURFACE chemistry, POROUS materials, METAL-organic frameworks, SURFACE texture, SURFACE roughness, CONTACT angle |
| مستخلص: | Hydrophobicity has proven fundamental in an inexhaustible amount of everyday applications. Material hydrophobicity is determined by chemical composition and geometrical characteristics of its macroscopic surface. Surface roughness or texturing enhances intrinsic hydrophilic or hydrophobic characteristics of a material. Here we consider crystalline surfaces presenting molecular-scale texturing typical of crystalline porous materials, e.g., metal-organic frameworks. In particular, we investigate one such material with remarkable hydrophobic qualities, ZIF-8. We show that ZIF-8 hydrophobicity is driven not only by its chemical composition but also its sub-nanoscale surface corrugations, a physical enhancement rare amongst hydrophobes. Studying ZIF-8's hydrophobic properties is challenging as experimentally it is difficult to distinguish between the materials' and the macroscopic corrugations' contributions to the hydrophobicity. The computational contact angle determination is also difficult as the standard "geometric" technique of liquid nanodroplet deposition is prone to many artifacts. Here, we characterise ZIF-8 hydrophobicity via: (i) the "geometric" approach and (ii) the "energetic" method, utilising the Young–Dupré formula and computationally determining the liquid–solid adhesion energy. Both approaches reveal nanoscale Wenzel-like bathing of the corrugated surface. Moreover, we illustrate the importance of surface linker termination in ZIF-8 hydrophobicity, which reduces when varied from sp3 N to sp2 N termination. We also consider halogenated analogues of the methyl-imidazole linker, which promote the transition from nanoWenzel-like to nanoCassie–Baxter-like states, further enhancing surface hydrophobicity. Present results reveal the complex interface physics and chemistry between water and complex porous, molecular crystalline surfaces, providing a hint to tune their hydrophobicity. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| قاعدة البيانات: | Complementary Index |
Find this article in full text from Scitation. كن أول من يترك تعليقا!