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...
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| Видавець: | Інститут фізики конденсованих систем НАН України |
|---|---|
| Дата: | 2015 |
| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2015
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/153496 |
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| Цитувати: | What is liquid in random porous media: the Barker-Henderson perturbation theory / M.F. Holovko, T.M. Patsahan, V.I. Shmotolokha // Condensed Matter Physics. — 2015. — Т. 18, № 1. — С. 13607:1-17 — Бібліогр.: 37 назв. — англ. |
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irk-123456789-1534962019-08-29T22:46:20Z What is liquid in random porous media: the Barker-Henderson perturbation theory Holovko, M.F. Patsahan, T.M. Shmotolokha, V.I. 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. Застосовано теорiю збурень Баркера-Гендерсона (БГ) для вивчення плину Ленарда-Джонса в невпорядкованiй пористiй матрицi, сформованiй твердими сферичними частинками. З метою опису системи вiдлiку, яка необхiдна для теорiї збурень, було використано розвинення теорiї масштабної частинки (ТМЧ). Останнi досягнення у розвитку ТМЧ для твердокулькового плину в твердокульковiй матрицi дозволяють отримувати термодинамiчнi властивостi в такiй системi iз високою точнiстю. Таким чином, нами поєднано теорiю БГ з теорiєю ТМЧ та виведено вирази для хiмiчного потенцiалу i тиску плину в матрицi. Використовуючи отриманi вирази та умови фазової рiвноваги, побудовано фазовi дiаграми газ–рiдина плину Ленарда-Джонса в твердокульковiй матрицi. Дослiджено ефект пористостi матрицi i розмiру матричних частинок. Показано, що зменшення пористостi матрицi понижує значення критичної температури i критичної густини плину, разом з тим, фазова дiаграма звужується. Також спостережено, що збiльшення розмiру матричних частинок призводить до росту критичної температури. Зауважено, що результати теорiї узгоджуються iз даними комп’ютерного моделювання. Запропонований теоретичний пiдхiд може бути розвинутий до опису анiзотропних рiдин у твердокульковiй матрицi. 2015 Article What is liquid in random porous media: the Barker-Henderson perturbation theory / M.F. Holovko, T.M. Patsahan, V.I. Shmotolokha // Condensed Matter Physics. — 2015. — Т. 18, № 1. — С. 13607:1-17 — Бібліогр.: 37 назв. — англ. 1607-324X PACS: 61.20.Gy, 61.43.Gt DOI:10.5488/CMP.18.13607 arXiv:1504.01228 http://dspace.nbuv.gov.ua/handle/123456789/153496 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| 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. |
| format |
Article |
| author |
Holovko, M.F. Patsahan, T.M. Shmotolokha, V.I. |
| spellingShingle |
Holovko, M.F. Patsahan, T.M. Shmotolokha, V.I. What is liquid in random porous media: the Barker-Henderson perturbation theory Condensed Matter Physics |
| author_facet |
Holovko, M.F. Patsahan, T.M. Shmotolokha, V.I. |
| author_sort |
Holovko, M.F. |
| title |
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_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_sort |
what is liquid in random porous media: the barker-henderson perturbation theory |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2015 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/153496 |
| citation_txt |
What is liquid in random porous media: the Barker-Henderson perturbation theory / M.F. Holovko, T.M. Patsahan, V.I. Shmotolokha // Condensed Matter Physics. — 2015. — Т. 18, № 1. — С. 13607:1-17 — Бібліогр.: 37 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:39:55Z |
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2023-05-20T17:39:55Z |
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1796153811567378432 |