What is liquid in random porous media: the Barker-Henderson perturbation theory
We apply the Barker-Henderson (BH) perturbation theory to the study of a Lennard-Jones (LJ) fluid confined in a random porous matrix formed by hard sphere (HS) particles. In order to describe the reference system needed in this perturbation scheme, the extension of the scaled particle theory (SPT) i...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2015-03-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.5488/CMP.18.13607 |
| _version_ | 1811202591961382912 |
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| author | M.F. Holovko T.M. Patsahan V.I. Shmotolokha |
| author_facet | M.F. Holovko T.M. Patsahan V.I. Shmotolokha |
| author_sort | M.F. Holovko |
| collection | DOAJ |
| description | We apply the Barker-Henderson (BH) perturbation theory to the study of a Lennard-Jones (LJ) fluid confined in a random porous matrix formed by hard sphere (HS) particles. In order to describe the reference system needed in this perturbation scheme, the extension of the scaled particle theory (SPT) is used. The recent progress in the development of SPT approach for a hard sphere fluid in a hard sphere matrix allows us to obtain very accurate results for thermodynamic properties in such a system. Hence, we combine the BH perturbation theory with the SPT approach to derive expressions for the chemical potential and the pressure of a confined fluid. Using the obtained expressions, the liquid--vapour phase diagrams of a LJ fluid in HS matrix are built from the phase equilibrium conditions. Therefore, the effect of matrix porosity and a size of matrix particles is considered. It is shown that a decrease of matrix porosity lowers both the critical temperature and the critical density, while the phase diagram becomes narrower. An increase of a size of matrix particles leads to an increase of the critical temperature. From the comparison it is observed that the results obtained from the theory are in agreement with computer simulations. The approach proposed in the present study can be extended to the case of anisotropic fluid particles in HS matrices. |
| first_indexed | 2024-04-12T02:41:19Z |
| format | Article |
| id | doaj.art-cf97e399ec2a44b08bb8d06395fe29a7 |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-04-12T02:41:19Z |
| publishDate | 2015-03-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-cf97e399ec2a44b08bb8d06395fe29a72022-12-22T03:51:19ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2015-03-011811360710.5488/CMP.18.13607What is liquid in random porous media: the Barker-Henderson perturbation theoryM.F. HolovkoT.M. Patsahan V.I. ShmotolokhaWe apply the Barker-Henderson (BH) perturbation theory to the study of a Lennard-Jones (LJ) fluid confined in a random porous matrix formed by hard sphere (HS) particles. In order to describe the reference system needed in this perturbation scheme, the extension of the scaled particle theory (SPT) is used. The recent progress in the development of SPT approach for a hard sphere fluid in a hard sphere matrix allows us to obtain very accurate results for thermodynamic properties in such a system. Hence, we combine the BH perturbation theory with the SPT approach to derive expressions for the chemical potential and the pressure of a confined fluid. Using the obtained expressions, the liquid--vapour phase diagrams of a LJ fluid in HS matrix are built from the phase equilibrium conditions. Therefore, the effect of matrix porosity and a size of matrix particles is considered. It is shown that a decrease of matrix porosity lowers both the critical temperature and the critical density, while the phase diagram becomes narrower. An increase of a size of matrix particles leads to an increase of the critical temperature. From the comparison it is observed that the results obtained from the theory are in agreement with computer simulations. The approach proposed in the present study can be extended to the case of anisotropic fluid particles in HS matrices.http://dx.doi.org/10.5488/CMP.18.13607fluids in random porous mediaBarker-Henderson perturbation theoryliquid--vapour coexistencescaled particle theory |
| spellingShingle | M.F. Holovko T.M. Patsahan V.I. Shmotolokha What is liquid in random porous media: the Barker-Henderson perturbation theory Condensed Matter Physics fluids in random porous media Barker-Henderson perturbation theory liquid--vapour coexistence scaled particle theory |
| title | What is liquid in random porous media: the Barker-Henderson perturbation theory |
| title_full | What is liquid in random porous media: the Barker-Henderson perturbation theory |
| title_fullStr | What is liquid in random porous media: the Barker-Henderson perturbation theory |
| title_full_unstemmed | What is liquid in random porous media: the Barker-Henderson perturbation theory |
| title_short | What is liquid in random porous media: the Barker-Henderson perturbation theory |
| title_sort | what is liquid in random porous media the barker henderson perturbation theory |
| topic | fluids in random porous media Barker-Henderson perturbation theory liquid--vapour coexistence scaled particle theory |
| url | http://dx.doi.org/10.5488/CMP.18.13607 |
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