Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory
A simple central force water model to study adsorption in random Lennard-Jones-like matrices has been studied using the replica Ornstein–Zernike integral equation theory in hypernetted-chain (HNC) approximation and in HNC+bridge approximation. The structure of water in obstacle matrices of different...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2023-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0184830 |
| _version_ | 1797367029135572992 |
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| author | B. Hribar-Lee |
| author_facet | B. Hribar-Lee |
| author_sort | B. Hribar-Lee |
| collection | DOAJ |
| description | A simple central force water model to study adsorption in random Lennard-Jones-like matrices has been studied using the replica Ornstein–Zernike integral equation theory in hypernetted-chain (HNC) approximation and in HNC+bridge approximation. The structure of water in obstacle matrices of different sizes was studied, showing that the model appropriately accounts for the hydrophobic hydration. By calculating the chemical potential of water in the model adsorbent, we have constructed the adsorption isotherm. Except for the cases of highly dispersed matrices, water gets excluded from the crowded hydrophobic environment, as expected experimentally. |
| first_indexed | 2024-03-08T17:13:08Z |
| format | Article |
| id | doaj.art-a76303f04eb0442facb1b5b4ea938a1b |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-03-08T17:13:08Z |
| publishDate | 2023-12-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-a76303f04eb0442facb1b5b4ea938a1b2024-01-03T19:51:07ZengAIP Publishing LLCAIP Advances2158-32262023-12-011312125320125320-1010.1063/5.0184830Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theoryB. Hribar-Lee0University of Ljubljana, Faculty of Chemistry and Chemical Technology, 1000 Ljubljana, SloveniaA simple central force water model to study adsorption in random Lennard-Jones-like matrices has been studied using the replica Ornstein–Zernike integral equation theory in hypernetted-chain (HNC) approximation and in HNC+bridge approximation. The structure of water in obstacle matrices of different sizes was studied, showing that the model appropriately accounts for the hydrophobic hydration. By calculating the chemical potential of water in the model adsorbent, we have constructed the adsorption isotherm. Except for the cases of highly dispersed matrices, water gets excluded from the crowded hydrophobic environment, as expected experimentally.http://dx.doi.org/10.1063/5.0184830 |
| spellingShingle | B. Hribar-Lee Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory AIP Advances |
| title | Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory |
| title_full | Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory |
| title_fullStr | Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory |
| title_full_unstemmed | Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory |
| title_short | Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory |
| title_sort | applicability of a central force water model to study adsorption in disordered hydrophobic matrices replica ornstein zernike theory |
| url | http://dx.doi.org/10.1063/5.0184830 |
| work_keys_str_mv | AT bhribarlee applicabilityofacentralforcewatermodeltostudyadsorptionindisorderedhydrophobicmatricesreplicaornsteinzerniketheory |