Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections
The scaled particle theory (SPT) approximation is applied for the study of the influence of a porous medium on the isotropic-nematic transition in a hard spherocylinder fluid. Two new approaches are developed in order to improve the description in the case of small lengths of spherocylinders. In o...
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| Дата: | 2018 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2018
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/157037 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections / M.F. Holovko, V.I. Shmotolokha // Condensed Matter Physics. — 2018. — Т. 21, № 1. — С. 13602: 1–13. — Бібліогр.: 36 назв. — англ. |
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irk-123456789-1570372019-06-20T01:28:02Z Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections Holovko, M.F. Shmotolokha, V.I. The scaled particle theory (SPT) approximation is applied for the study of the influence of a porous medium on the isotropic-nematic transition in a hard spherocylinder fluid. Two new approaches are developed in order to improve the description in the case of small lengths of spherocylinders. In one of them, the so-called SPT-CS-PL approach, the Carnahan-Starling (CS) correction is introduced to improve the description of thermodynamic properties of the fluid, while the Parsons-Lee (PL) correction is introduced to improve the orientational ordering. The second approach, the so-called SPT-PL approach, is connected with generalization of the PL theory to anisotropic fluids in disordered porous media. The phase diagram is obtained from the bifurcation analysis of a nonlinear integral equation for the singlet distribution function and from the thermodynamic equilibrium conditions. The results obtained are compared with computer simulation data. Both ways and both approaches considerably improve the description in the case of spherocylinder fluids with smaller spherocylinder lengths. We did not find any significant differences between the results of the two developed approaches. We found that the bifurcation analysis slightly overestimates and the thermodynamical analysis underestimates the predictions of the computer simulation data. A porous medium shifts the phase diagram to smaller densities of the fluid and does not change the type of the transition. Теорiя масштабної частинки (ТМЧ) застосовується для вивчення впливу пористого середовища на iзотропно-нематичний перехiд у плинi твердих сфероцилiндрiв. Розроблено два новi пiдходи для покращення опису сфероцилiндрiв невеликої довжини. В одному з них, так званому пiдходi ТМЧ-КС-ПЛ, вводиться поправка Карнагана-Старлiнга (КС) для покращення опису термодинамiчних властивостей плину, тодi як поправка Парсонса-Лi (ПЛ) покращує опис орiєнтацiйного впорядкування. Другий пiдхiд, так званий пiдхiд ТМЧ-ПЛ, пов’язаний з узагальненням теорiї Парсонса-Лi для анiзотропних рiдин у невпорядкованих пористих середовищах. Фазова дiаграма отримана з бiфуркацiйного аналiзу нелiнiйного iнтегрального рiвняння для одночастинкової функцiї розподiлу та умови термодинамiчної рiвноваги. Отриманi данi порiвнюються з даними комп’ютерних симуляцiй. Обидва шляхи i обидва пiдходи iстотно покращують опис системи сфероцилiндричного плину у випадку малих довжин сфероцилiндра. Ми не знайшли iстотної рiзницi в результатах в обох розроблених пiдходах. Ми виявили, що бiфуркацiйний аналiз трохи переоцiнює, а термодинамiчний аналiз недооцiнює передбачення, отриманi з комп’ютерних симуляцiй. Пористе середовище зсуває фазову дiаграму в бiк менших густин плину i не змiнює тип переходу. 2018 Article Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections / M.F. Holovko, V.I. Shmotolokha // Condensed Matter Physics. — 2018. — Т. 21, № 1. — С. 13602: 1–13. — Бібліогр.: 36 назв. — англ. 1607-324X PACS: 61.20.Gy, 61.43.Gy DOI:10.5488/CMP.21.13602 arXiv:1803.11419 http://dspace.nbuv.gov.ua/handle/123456789/157037 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 |
The scaled particle theory (SPT) approximation is applied for the study of the influence of a porous medium on
the isotropic-nematic transition in a hard spherocylinder fluid. Two new approaches are developed in order to
improve the description in the case of small lengths of spherocylinders. In one of them, the so-called SPT-CS-PL
approach, the Carnahan-Starling (CS) correction is introduced to improve the description of thermodynamic
properties of the fluid, while the Parsons-Lee (PL) correction is introduced to improve the orientational ordering. The second approach, the so-called SPT-PL approach, is connected with generalization of the PL theory to
anisotropic fluids in disordered porous media. The phase diagram is obtained from the bifurcation analysis
of a nonlinear integral equation for the singlet distribution function and from the thermodynamic equilibrium
conditions. The results obtained are compared with computer simulation data. Both ways and both approaches
considerably improve the description in the case of spherocylinder fluids with smaller spherocylinder lengths.
We did not find any significant differences between the results of the two developed approaches. We found
that the bifurcation analysis slightly overestimates and the thermodynamical analysis underestimates the predictions of the computer simulation data. A porous medium shifts the phase diagram to smaller densities of the
fluid and does not change the type of the transition. |
| format |
Article |
| author |
Holovko, M.F. Shmotolokha, V.I. |
| spellingShingle |
Holovko, M.F. Shmotolokha, V.I. Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections Condensed Matter Physics |
| author_facet |
Holovko, M.F. Shmotolokha, V.I. |
| author_sort |
Holovko, M.F. |
| title |
Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections |
| title_short |
Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections |
| title_full |
Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections |
| title_fullStr |
Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections |
| title_full_unstemmed |
Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections |
| title_sort |
scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: carnahan-starling and parsons-lee corrections |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2018 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/157037 |
| citation_txt |
Scaled particle theory for a hard spherocylinder fluid in a disordered porous medium: Carnahan-Starling and Parsons-Lee corrections / M.F. Holovko, V.I. Shmotolokha // Condensed Matter Physics. — 2018. — Т. 21, № 1. — С. 13602: 1–13. — Бібліогр.: 36 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT holovkomf scaledparticletheoryforahardspherocylinderfluidinadisorderedporousmediumcarnahanstarlingandparsonsleecorrections AT shmotolokhavi scaledparticletheoryforahardspherocylinderfluidinadisorderedporousmediumcarnahanstarlingandparsonsleecorrections |
| first_indexed |
2023-05-20T17:51:23Z |
| last_indexed |
2023-05-20T17:51:23Z |
| _version_ |
1796154250478223360 |