Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface

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...

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Bibliographic Details
Main Authors: E.V. Aksenenko, Yu.I. Tarasevich
Format: Article
Language:English
Published: Hindawi - SAGE Publishing 1996-12-01
Series:Adsorption Science & Technology
Online Access:https://doi.org/10.1177/026361749601400606
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spelling doaj-46347c8e90414a9684bdbd2ff253d3ae2021-04-02T10:55:57ZengHindawi - SAGE 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
collection DOAJ
language English
format Article
sources DOAJ
author E.V. Aksenenko
Yu.I. Tarasevich
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
author_facet E.V. Aksenenko
Yu.I. Tarasevich
author_sort E.V. Aksenenko
title 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_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_sort quantum chemical study of the interaction of water molecules with a partially oxidized graphite surface
publisher Hindawi - SAGE Publishing
series Adsorption Science & Technology
issn 0263-6174
2048-4038
publishDate 1996-12-01
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.
url https://doi.org/10.1177/026361749601400606
work_keys_str_mv AT evaksenenko quantumchemicalstudyoftheinteractionofwatermoleculeswithapartiallyoxidizedgraphitesurface
AT yuitarasevich quantumchemicalstudyoftheinteractionofwatermoleculeswithapartiallyoxidizedgraphitesurface
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