This thesis investigate the structure of cadmium sulfide (CdS) nanoparticles and its stabilization by a surfactant - cetyltrimethylamonnium cation CTA+ and further describe interactions among stabilized CdS nanoparticles and the surface of the layered clay mineral - montmorillonite with using the molecular simulation methods. Initial models of the CdS nanoparticles were build for both crystal structures (Greenockit (G) and Hawleyit (H)). The preferred orientations of the molecules of CTA+ for both crystal types of CdS nanoparticles were found with respect to minimum energy. Prefered orientation is monolayer for Greenockite and bilayer for Hawleyite. Models with the preferred orientation of the molecules of CTA+ were placed on the surface of montmorillonite and after optimization, adsorption energy of CdS nanoparticles with its envelope and montmorillonite surface was calculated. All results and used procedures were compiled in the form of practice for the subject Computational experiments in the theory of molecules I - NBCM100 taught at MFF UK in Prague.
| Identifer | oai:union.ndltd.org:nusl.cz/oai:invenio.nusl.cz:350861 |
| Date | January 2015 |
| Creators | Pšenička, Milan |
| Contributors | Pospíšil, Miroslav, Malý, Marek |
| Source Sets | Czech ETDs |
| Language | Czech |
| Detected Language | English |
| Type | info:eu-repo/semantics/masterThesis |
| Rights | info:eu-repo/semantics/restrictedAccess |
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