Structure of α-Olefins on Different Solid Surfaces: A Molecular Dynamics Study
| Autor: | Deneb Peredo-Mancilla, Hector Dominguez, Edgar Núñez-Rojas |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
chemistry.chemical_classification
Surface (mathematics) Materials science Double bond Silicon dioxide Surfaces Coatings and Films Electronic Optical and Magnetic Materials Molecular dynamics chemistry.chemical_compound General Energy Adsorption chemistry Computational chemistry Chemical physics Molecule Graphite Physical and Theoretical Chemistry Layer (electronics) |
| Zdroj: | The Journal of Physical Chemistry C. 117:16397-16405 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp402934j |
| Popis: | Molecular dynamics simulations of different α-olefin molecules on different solid surfaces, aluminum, graphite, and silicon dioxide (SiO2) were carried out. Then, studies of how α-olefins were adsorbed on the different surfaces were conducted in terms of density profiles and angular distributions of the molecules chains. It was found that depending on the solid surface the molecules arrayed in different ways. On the aluminum surface the olefin molecules formed a well-defined layer, next to the wall, adsorbed by the double bond with their tails perpendicular to the surface. On the other hand, the α-olefin molecules close to graphite and SiO2 surfaces were adsorbed with their chains parallel to the interfaces. Structure of the molecules, next to the surfaces, was also investigated by analyzing pair correlation functions and an order parameter finding that the molecules present a strong structure on the aluminum surface. Finally, the molecule–surface description given by the two potentials was compared, and ... |
| Databáze: | OpenAIRE |
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