Wettability of Al2O3 Surface by Organic Molecules: Insights from Molecular Dynamics Simulation
| Autor: | Satoru Yamamoto, Yoshitake Suganuma, Tomoyuki Kinjo, Kazuhiko Umemoto, Takuya Mitsuoka |
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| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Diffusion Aromaticity 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Contact angle Molecular dynamics Tetramer Chemical physics Phenylene Polymer chemistry Materials Chemistry Molecule Wetting Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry B. 121:9929-9935 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/acs.jpcb.7b07062 |
| Popis: | We use molecular dynamics (MD) simulations to investigate the wettability of Al2O3 (0001) by organic molecules. Diffusion coefficients estimated for organic molecules are clearly correlated with the contact angles observed experimentally. The results of the MD simulations suggest that molecular flexibility influences wettability. In other words, wettability owing to flexible molecules, such as an epoxy tridecamer, improves with increasing temperature because the interaction between the droplet and the surface increases due to changes in molecular conformation. Conversely, for phenylene sulfide tetramer, wettability does not change with temperature because of the molecular rigidity. In addition, for epoxy monomers, we analyze the different molecular structures responsible for modifying the droplet–surface interaction. For hydrogens in aromatic rings and in methyl groups, the interaction with the surface clearly decreases with increasing temperature. |
| Databáze: | OpenAIRE |
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