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 |
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Hindawi - SAGE Publishing
1996-12-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1177/026361749601400606 |
| Summary: | 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. |
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| ISSN: | 0263-6174 2048-4038 |