Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation
First Molecular Dynamics simulation results of activated carbon immersion in water are reported. Using a Virtual Porous Carbon Model of ‘‘soft’’ carbon the influence of surface oxygen content, distribution of groups and micropore diameter on the enthalpy of immersion is studied. The empirical relati...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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Royal Society of Chemistry
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/6410 |
| _version_ | 1848745068540723200 |
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| author | Terzyk, A. Gauden, P. Furmaniak, S. Wesolowski, R. Kowalczyk, Piotr |
| author_facet | Terzyk, A. Gauden, P. Furmaniak, S. Wesolowski, R. Kowalczyk, Piotr |
| author_sort | Terzyk, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | First Molecular Dynamics simulation results of activated carbon immersion in water are reported. Using a Virtual Porous Carbon Model of ‘‘soft’’ carbon the influence of surface oxygen content, distribution of groups and micropore diameter on the enthalpy of immersion is studied. The empirical relation between enthalpy and concentration of surface groups (as well as polar surface area) is reproduced by molecular simulation results. It is shown that for strongly hydrophobic carbons immersed in water, the water–vapour interface inside pores appears. This interface vanishes with the rise in content of surface oxygen. We discuss some nuances of the interfacial region using proximal distribution functions and hydrogen bonds statistics. Finally we conclude that the mechanism of immersion process is in accordance with Pratt–Chandler theory of hydrophobic interactions. |
| first_indexed | 2025-11-14T06:11:29Z |
| format | Journal Article |
| id | curtin-20.500.11937-6410 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:11:29Z |
| publishDate | 2010 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-64102017-09-13T14:42:16Z Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation Terzyk, A. Gauden, P. Furmaniak, S. Wesolowski, R. Kowalczyk, Piotr First Molecular Dynamics simulation results of activated carbon immersion in water are reported. Using a Virtual Porous Carbon Model of ‘‘soft’’ carbon the influence of surface oxygen content, distribution of groups and micropore diameter on the enthalpy of immersion is studied. The empirical relation between enthalpy and concentration of surface groups (as well as polar surface area) is reproduced by molecular simulation results. It is shown that for strongly hydrophobic carbons immersed in water, the water–vapour interface inside pores appears. This interface vanishes with the rise in content of surface oxygen. We discuss some nuances of the interfacial region using proximal distribution functions and hydrogen bonds statistics. Finally we conclude that the mechanism of immersion process is in accordance with Pratt–Chandler theory of hydrophobic interactions. 2010 Journal Article http://hdl.handle.net/20.500.11937/6410 10.1039/C003894F Royal Society of Chemistry restricted |
| spellingShingle | Terzyk, A. Gauden, P. Furmaniak, S. Wesolowski, R. Kowalczyk, Piotr Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation |
| title | Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation |
| title_full | Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation |
| title_fullStr | Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation |
| title_full_unstemmed | Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation |
| title_short | Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation |
| title_sort | activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation |
| url | http://hdl.handle.net/20.500.11937/6410 |