Molecular Interactions between Orinoco Belt Resins
| Autor: | Canelon Carlos, Humberto Soscún, Olga Castellano, Yosslen Aray, Raquel Gimon |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Molecular interactions
Chemistry General Chemical Engineering Energy Engineering and Power Technology Characterization (materials science) symbols.namesake Fuel Technology Chemical physics Computational chemistry symbols Electric properties Molecule Density functional theory van der Waals force Parametrization Basis set |
| Zdroj: | Energy & Fuels. 26:2711-2720 |
| ISSN: | 1520-5029 0887-0624 |
| Popis: | This paper describes the characterization of structural, energetic, and electric properties of the molecular complexes between Orinoco belt resins through the application of computational molecular mechanics (MM), semi-empirical parametrization (PM6), and density functional theory (DFT) (PW91 and HCTH) in conjunction with the double numeric and polarized (DNP) basis set. The resin sources for the studied molecules are Orinoco belt vacuum residues (Carabobo, Hamaca, Merey, Merey-Mesa, and Zuata). Molecular structures of these compounds were proposed from analysis of experimental characterization. The study of molecular interactions has shown that these resins are able to form stable van der Waals complexes, where their computed stability has a large dependence upon the applied theory level. A qualitative description of the formation of these complexes could be obtained with these methodologies. In particular, MM overestimates resin interaction energies when compared to PM6 and DFT (PW91 and HCTH) results. ... |
| Databáze: | OpenAIRE |
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