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 |
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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. |
doi_str_mv | 10.1134/S0965544120010077 |
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Yu ; Shutkova, S. A. ; Bakhtizin, R. Z. ; Dolomatova, M. M. ; Latypov, K. F. ; Gilmanshina, K. A. ; Badretdinov, B. R.</creator><creatorcontrib>Dolomatov, M. Yu ; Shutkova, S. A. ; Bakhtizin, R. Z. ; Dolomatova, M. M. ; Latypov, K. F. ; Gilmanshina, K. A. ; Badretdinov, B. R.</creatorcontrib><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.</description><identifier>ISSN: 0965-5441</identifier><identifier>EISSN: 1555-6239</identifier><identifier>DOI: 10.1134/S0965544120010077</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>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</subject><ispartof>Petroleum chemistry, 2020, Vol.60 (1), p.16-21</ispartof><rights>Pleiades Publishing, Ltd. 2020</rights><rights>COPYRIGHT 2020 Springer</rights><rights>2020© Pleiades Publishing, Ltd. 2020</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>true</woscitedreferencessubscribed><woscitedreferencescount>8</woscitedreferencescount><woscitedreferencesoriginalsourcerecordid>wos000514799500002</woscitedreferencesoriginalsourcerecordid><citedby>FETCH-LOGICAL-c355t-bdebc74773edae983aa0749d147984821b2f823874fd6adfe163a9eb4ef384f73</citedby><cites>FETCH-LOGICAL-c355t-bdebc74773edae983aa0749d147984821b2f823874fd6adfe163a9eb4ef384f73</cites><orcidid>0000-0003-2677-6993</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0965544120010077$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0965544120010077$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>315,782,786,27931,27932,28255,41495,42564,51326</link.rule.ids></links><search><creatorcontrib>Dolomatov, M. Yu</creatorcontrib><creatorcontrib>Shutkova, S. A.</creatorcontrib><creatorcontrib>Bakhtizin, R. Z.</creatorcontrib><creatorcontrib>Dolomatova, M. M.</creatorcontrib><creatorcontrib>Latypov, K. F.</creatorcontrib><creatorcontrib>Gilmanshina, K. A.</creatorcontrib><creatorcontrib>Badretdinov, B. R.</creatorcontrib><title>Structure of Asphaltene Molecules and Nanoclusters Based on Them</title><title>Petroleum chemistry</title><addtitle>Pet. Chem</addtitle><addtitle>PETROL CHEM</addtitle><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.</description><subject>Absorption spectra</subject><subject>Affinity</subject><subject>Analysis</subject><subject>Asphaltenes</subject><subject>Chemical analysis</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry, Organic</subject><subject>Chemistry, Physical</subject><subject>Crude oil</subject><subject>Electric properties</subject><subject>Electrical conductivity</subject><subject>Electrical resistivity</subject><subject>Electron affinity</subject><subject>Electronic structure</subject><subject>Energy & Fuels</subject><subject>Engineering</subject><subject>Engineering, Chemical</subject><subject>Engineering, Petroleum</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Infrared spectroscopy</subject><subject>Ionization</subject><subject>Ionization potentials</subject><subject>Mathematical analysis</subject><subject>Molecular orbitals</subject><subject>Molecular structure</subject><subject>Nanoclusters</subject><subject>Organic chemistry</subject><subject>Physical Sciences</subject><subject>Quantum chemistry</subject><subject>Science & Technology</subject><subject>Spectrum analysis</subject><subject>Technology</subject><subject>Vacuum distillation</subject><issn>0965-5441</issn><issn>1555-6239</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>AOWDO</sourceid><recordid>eNqNkEtLxDAQgIMouD5-gLeCR6nm2aQ318UX-Dio55KmE610kzVJEf-9WSp6EEFymJD5vsnMIHRA8DEhjJ884LoSgnNCMSYYS7mBZkQIUVaU1Ztotk6X6_w22onxNUOScDZDpw8pjCaNAQpvi3lcveghgYPi1g9gxgFioV1X3GnnzTDGBCEWZzpCV3hXPL7Acg9tWT1E2P-Ku-jp4vxxcVXe3F9eL-Y3pWFCpLLtoDWSS8mg01ArpjWWvO4Il7XiipKWWkWZktx2le4skIrpGloOliluJdtFh1PdVfBvI8TUvPoxuPxlQ5mQgkhFRaaOJ-pZD9D0zvoUtMmng2VvvAPb5_d5RThlTCmcBTIJJvgYA9hmFfqlDh8Nwc16s82vzWZHTc47tN5G04Mz8O1hjMV6qlrkG6aLPunUe7fwo0tZPfq_mmk60TET7hnCz8x_d_cJPt-ZuQ</recordid><startdate>2020</startdate><enddate>2020</enddate><creator>Dolomatov, M. Yu</creator><creator>Shutkova, S. A.</creator><creator>Bakhtizin, R. Z.</creator><creator>Dolomatova, M. M.</creator><creator>Latypov, K. F.</creator><creator>Gilmanshina, K. A.</creator><creator>Badretdinov, B. R.</creator><general>Pleiades Publishing</general><general>Springer Nature</general><general>Springer</general><general>Springer Nature B.V</general><scope>AOWDO</scope><scope>BLEPL</scope><scope>DTL</scope><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0003-2677-6993</orcidid></search><sort><creationdate>2020</creationdate><title>Structure of Asphaltene Molecules and Nanoclusters Based on Them</title><author>Dolomatov, M. Yu ; Shutkova, S. A. ; Bakhtizin, R. Z. ; Dolomatova, M. M. ; Latypov, K. F. ; Gilmanshina, K. A. ; Badretdinov, B. 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Yu</creatorcontrib><creatorcontrib>Shutkova, S. A.</creatorcontrib><creatorcontrib>Bakhtizin, R. Z.</creatorcontrib><creatorcontrib>Dolomatova, M. M.</creatorcontrib><creatorcontrib>Latypov, K. F.</creatorcontrib><creatorcontrib>Gilmanshina, K. A.</creatorcontrib><creatorcontrib>Badretdinov, B. R.</creatorcontrib><collection>Web of Science - Science Citation Index Expanded - 2020</collection><collection>Web of Science Core Collection</collection><collection>Science Citation Index Expanded</collection><collection>CrossRef</collection><jtitle>Petroleum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dolomatov, M. Yu</au><au>Shutkova, S. A.</au><au>Bakhtizin, R. Z.</au><au>Dolomatova, M. M.</au><au>Latypov, K. F.</au><au>Gilmanshina, K. A.</au><au>Badretdinov, B. R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structure of Asphaltene Molecules and Nanoclusters Based on Them</atitle><jtitle>Petroleum chemistry</jtitle><stitle>Pet. Chem</stitle><stitle>PETROL CHEM</stitle><date>2020</date><risdate>2020</risdate><volume>60</volume><issue>1</issue><spage>16</spage><epage>21</epage><pages>16-21</pages><issn>0965-5441</issn><eissn>1555-6239</eissn><abstract>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.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0965544120010077</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0003-2677-6993</orcidid></addata></record> |
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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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