Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface
Quantum chemical (MNDO-PM3) and molecular mechanical calculations are presented for some models describing the interaction of water molecules with hydrophilic adsorption centres on the initial and oxidized basal surface of graphitized carbon black particles. The fact that the calculation results are...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
SAGE Publishing
1996-12-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1177/026361749601400606 |
| _version_ | 1826905277718331392 |
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| author | E.V. Aksenenko Yu.I. Tarasevich |
| author_facet | E.V. Aksenenko Yu.I. Tarasevich |
| author_sort | E.V. Aksenenko |
| collection | DOAJ |
| description | Quantum chemical (MNDO-PM3) and molecular mechanical calculations are presented for some models describing the interaction of water molecules with hydrophilic adsorption centres on the initial and oxidized basal surface of graphitized carbon black particles. The fact that the calculation results are in reasonable agreement with available experimental data indicates the capability of the methods used to describe the properties of such adsorption systems. |
| first_indexed | 2024-03-07T18:46:16Z |
| format | Article |
| id | doaj.art-46347c8e90414a9684bdbd2ff253d3ae |
| institution | Directory Open Access Journal |
| issn | 0263-6174 2048-4038 |
| language | English |
| last_indexed | 2025-02-17T08:25:37Z |
| publishDate | 1996-12-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj.art-46347c8e90414a9684bdbd2ff253d3ae2025-01-02T22:39:32ZengSAGE PublishingAdsorption Science & Technology0263-61742048-40381996-12-011410.1177/026361749601400606Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite SurfaceE.V. AksenenkoYu.I. TarasevichQuantum chemical (MNDO-PM3) and molecular mechanical calculations are presented for some models describing the interaction of water molecules with hydrophilic adsorption centres on the initial and oxidized basal surface of graphitized carbon black particles. The fact that the calculation results are in reasonable agreement with available experimental data indicates the capability of the methods used to describe the properties of such adsorption systems.https://doi.org/10.1177/026361749601400606 |
| spellingShingle | E.V. Aksenenko Yu.I. Tarasevich Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface Adsorption Science & Technology |
| title | Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface |
| title_full | Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface |
| title_fullStr | Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface |
| title_full_unstemmed | Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface |
| title_short | Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface |
| title_sort | quantum chemical study of the interaction of water molecules with a partially oxidized graphite surface |
| url | https://doi.org/10.1177/026361749601400606 |
| work_keys_str_mv | AT evaksenenko quantumchemicalstudyoftheinteractionofwatermoleculeswithapartiallyoxidizedgraphitesurface AT yuitarasevich quantumchemicalstudyoftheinteractionofwatermoleculeswithapartiallyoxidizedgraphitesurface |