Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory
We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like fluid model adopted from the work of Clark et al. [Mol. Phys....
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2020-05-01
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| Series: | Condensed Matter Physics |
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| Online Access: | https://doi.org/10.5488/CMP.23.23604 |
| _version_ | 1818492450168111104 |
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| author | V.M. Trejos M. Aguilar S. Sokołowski O. Pizio |
| author_facet | V.M. Trejos M. Aguilar S. Sokołowski O. Pizio |
| author_sort | V.M. Trejos |
| collection | DOAJ |
| description | We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like fluid model adopted from the work of Clark et al. [Mol. Phys., 2006, 104, 3561] adequately reproduces the bulk vapour-liquid coexistence envelope. The polymer layer consists of chain molecules in the framework of pearl-necklace model. Each chain molecule is chemically bonded to the pore walls by a single terminating segment. Our principal focus is in the study of the dependence of polymer layer height on grafting density and in the microscopic structure of the interface between adsorbed fluid and brushes. Thermal response of these properties upon adsorption is investigated in detail. The results are of importance to understand shrinking and swelling of the molecular brushes in the nanochannels. |
| first_indexed | 2024-12-10T17:43:40Z |
| format | Article |
| id | doaj.art-36dcd32832e445489ae80becac28a863 |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-12-10T17:43:40Z |
| publishDate | 2020-05-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-36dcd32832e445489ae80becac28a8632022-12-22T01:39:19ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792020-05-012322360410.5488/CMP.23.23604Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theoryV.M. TrejosM. AguilarS. SokołowskiO. PizioWe have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like fluid model adopted from the work of Clark et al. [Mol. Phys., 2006, 104, 3561] adequately reproduces the bulk vapour-liquid coexistence envelope. The polymer layer consists of chain molecules in the framework of pearl-necklace model. Each chain molecule is chemically bonded to the pore walls by a single terminating segment. Our principal focus is in the study of the dependence of polymer layer height on grafting density and in the microscopic structure of the interface between adsorbed fluid and brushes. Thermal response of these properties upon adsorption is investigated in detail. The results are of importance to understand shrinking and swelling of the molecular brushes in the nanochannels.https://doi.org/10.5488/CMP.23.23604associating fluidsdensity functional theoryadsorptionmolecular brusheswater model |
| spellingShingle | V.M. Trejos M. Aguilar S. Sokołowski O. Pizio Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory Condensed Matter Physics associating fluids density functional theory adsorption molecular brushes water model |
| title | Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory |
| title_full | Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory |
| title_fullStr | Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory |
| title_full_unstemmed | Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory |
| title_short | Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory |
| title_sort | towards the description of water adsorption in slit like nanochannels with grafted molecular brushes density functional theory |
| topic | associating fluids density functional theory adsorption molecular brushes water model |
| url | https://doi.org/10.5488/CMP.23.23604 |
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