Structure of Asphaltene Molecules and Nanoclusters Based on Them
| Autor: | M. Yu. Dolomatov, K. A. Gilmanshina, R. Z. Bakhtizin, K. F. Latypov, M. M. Dolomatova, S. A. Shutkova, B. R. Badretdinov |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Absorption spectroscopy 010405 organic chemistry General Chemical Engineering Energy Engineering and Power Technology General Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Nanoclusters Fuel Technology Ultraviolet visible spectroscopy Electron affinity (data page) Geochemistry and Petrology Physical chemistry Molecule Molecular orbital Spectroscopy Asphaltene |
| Zdroj: | Petroleum Chemistry. 60:16-21 |
| ISSN: | 1555-6239 0965-5441 |
| DOI: | 10.1134/s0965544120010077 |
| Popis: | The chemical, electronic, and supramolecular structures of asphaltenes, isolated from the atmospheric–vacuum distillation residue of Western Siberian crude oil, have been experimentally and theoretically studied. The chemical structure of asphaltenes has been studied by IR, UV, and visible spectroscopy. Using UV–visible absorption spectra, the electronic structure of asphaltene molecules has been determined and the highest occupied and lowest unoccupied molecular orbitals have been assessed from the effective ionization potential and effective electron affinity. The average structure of asphaltene molecules has been obtained according to chemical analysis and spectroscopy data. Quantum-chemical DFT calculations have shown that the ionization potentials and electron affinity are consistent with optical spectroscopy and electrical conductivity measurement data. The molecular mechanics calculations of nanoclusters containing up to ten molecular units of asphaltene have also shown compliance with experimental results. |
| Databáze: | OpenAIRE |
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