Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations
Jazyk angličtina Země Německo Médium print-electronic
Typ dokumentu časopisecké články, práce podpořená grantem
- MeSH
- kaolin chemie MeSH
- krystalografie MeSH
- kvantová teorie MeSH
- molekulární konformace MeSH
- molekulární modely * MeSH
- nanočástice chemie ultrastruktura MeSH
- nanokompozity chemie ultrastruktura MeSH
- počítačová simulace * MeSH
- povrchové vlastnosti MeSH
- termodynamika MeSH
- titan chemie MeSH
- velikost částic MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Názvy látek
- kaolin MeSH
- titan MeSH
- titanium dioxide MeSH Prohlížeč
The adhesion of TiO(2) (anatase structure) nanoparticles to kaolinite substrate was investigated using molecular modeling. Universal force field computation, density function theory computation, and a combination of both two approaches were used. This study enabled the adhesion energy for the TiO(2)/kaolinite nanocomposite to be estimated, and revealed the preferred orientation of the TiO(2) nanoparticles on the kaolinite substrate. The results of all three levels of computation were compared in order to show that the accuracy of universal force field computations is sufficient in this context. The role of nanoparticle size and the importance of the nanoparticle-substrate bonding contribution are presented here and discussed. A comparison of the molecular modeling results with scanning electron microscopy observations showed that the results of the modeling were consistent with the experimental data, and that this approach can be used to help characterize nanocomposites of the nanoparticle/phyllosilicate substrate type.
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