Structure of Asphaltene Molecules and Nanoclusters Based on Them

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 spectrosc...

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Veröffentlicht in:Petroleum chemistry 2020, Vol.60 (1), p.16-21
Hauptverfasser: Dolomatov, M. Yu, Shutkova, S. A., Bakhtizin, R. Z., Dolomatova, M. M., Latypov, K. F., Gilmanshina, K. A., Badretdinov, B. R.
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container_end_page 21
container_issue 1
container_start_page 16
container_title Petroleum chemistry
container_volume 60
creator Dolomatov, M. Yu
Shutkova, S. A.
Bakhtizin, R. Z.
Dolomatova, M. M.
Latypov, K. F.
Gilmanshina, K. A.
Badretdinov, B. R.
description 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.
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subjects Absorption spectra
Affinity
Analysis
Asphaltenes
Chemical analysis
Chemistry
Chemistry and Materials Science
Chemistry, Organic
Chemistry, Physical
Crude oil
Electric properties
Electrical conductivity
Electrical resistivity
Electron affinity
Electronic structure
Energy & Fuels
Engineering
Engineering, Chemical
Engineering, Petroleum
Industrial Chemistry/Chemical Engineering
Infrared spectroscopy
Ionization
Ionization potentials
Mathematical analysis
Molecular orbitals
Molecular structure
Nanoclusters
Organic chemistry
Physical Sciences
Quantum chemistry
Science & Technology
Spectrum analysis
Technology
Vacuum distillation
title Structure of Asphaltene Molecules and Nanoclusters Based on Them
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