Contact angle of water on a model heterogeneous surface. A density functional approach
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed molecules can also be a mixture of molecules of different size...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2022-09-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.25.33603 |
| _version_ | 1817980638725144576 |
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| author | K. Dąbrowska O. Pizio S. Sokołowski |
| author_facet | K. Dąbrowska O. Pizio S. Sokołowski |
| author_sort | K. Dąbrowska |
| collection | DOAJ |
| description | We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed molecules can also be a mixture of molecules of different sizes. The presence of pre-adsorbed layer causes geometrical and energetical heterogeneity of the surfaces. Two cases are considered. The pre-adsorbed molecules can either behave like hard-sphere obstacles, or they can also attract the molecules of water. In the first case, an increase of the amount of pre-adsorbed species leads to an increase of the wetting temperature, but this increase does not depend linearly on the amount of obstacles. In the case of obstacles exerting attractive forces on water molecules, the curves describing the dependence between the amount of pre-adsorbed species and the contact angle can exhibit a maximum. In addition, we have also studied how the pre-adsorbed species influence the local densities of gaseous and liquid phases in contact with a modified solid surface. |
| first_indexed | 2024-04-13T22:55:59Z |
| format | Article |
| id | doaj.art-9a56a087ff424f939cb3a77b12c5f414 |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-04-13T22:55:59Z |
| publishDate | 2022-09-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-9a56a087ff424f939cb3a77b12c5f4142022-12-22T02:26:01ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792022-09-012533360310.5488/CMP.25.33603Contact angle of water on a model heterogeneous surface. A density functional approachK. DąbrowskaO. Pizio https://orcid.org/0000-0001-8333-4652S. Sokołowskihttps://orcid.org/0000-0003-0580-5214We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed molecules can also be a mixture of molecules of different sizes. The presence of pre-adsorbed layer causes geometrical and energetical heterogeneity of the surfaces. Two cases are considered. The pre-adsorbed molecules can either behave like hard-sphere obstacles, or they can also attract the molecules of water. In the first case, an increase of the amount of pre-adsorbed species leads to an increase of the wetting temperature, but this increase does not depend linearly on the amount of obstacles. In the case of obstacles exerting attractive forces on water molecules, the curves describing the dependence between the amount of pre-adsorbed species and the contact angle can exhibit a maximum. In addition, we have also studied how the pre-adsorbed species influence the local densities of gaseous and liquid phases in contact with a modified solid surface.https://doi.org/10.5488/CMP.25.33603density functional theorycontact angleheterogeneous surfacewater model |
| spellingShingle | K. Dąbrowska O. Pizio S. Sokołowski Contact angle of water on a model heterogeneous surface. A density functional approach Condensed Matter Physics density functional theory contact angle heterogeneous surface water model |
| title | Contact angle of water on a model heterogeneous surface. A density functional approach |
| title_full | Contact angle of water on a model heterogeneous surface. A density functional approach |
| title_fullStr | Contact angle of water on a model heterogeneous surface. A density functional approach |
| title_full_unstemmed | Contact angle of water on a model heterogeneous surface. A density functional approach |
| title_short | Contact angle of water on a model heterogeneous surface. A density functional approach |
| title_sort | contact angle of water on a model heterogeneous surface a density functional approach |
| topic | density functional theory contact angle heterogeneous surface water model |
| url | https://doi.org/10.5488/CMP.25.33603 |
| work_keys_str_mv | AT kdabrowska contactangleofwateronamodelheterogeneoussurfaceadensityfunctionalapproach AT opizio contactangleofwateronamodelheterogeneoussurfaceadensityfunctionalapproach AT ssokołowski contactangleofwateronamodelheterogeneoussurfaceadensityfunctionalapproach |