An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances, including contact values. The fluctuation potential solution...
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| Дата: | 2017 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2017
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/157034 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes / E.O. Ulloa-Dávila, L.B. Bhuiyan // Condensed Matter Physics. — 2017. — Т. 20, № 4. — С. 43801: 1–16. — Бібліогр.: 46 назв. — англ. |
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irk-123456789-1570342019-06-20T01:27:21Z An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes Ulloa-Dávila, E.O. Bhuiyan, L.B. An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances, including contact values. The fluctuation potential solution is implemented in the theory to describe the structure of the electrolyte in terms of the radial distribution functions, and to calculate some aspects of thermodynamics, viz., configurational reduced energies, and osmotic coefficients. The calculations have been made for symmetric valence 1:1 systems at the physical parameters of ionic diameter 4.25 × 10⁻¹⁰ m, relative permittivity 78.5, absolute temperature 298 K, and molar concentrations 0.1038, 0.425, 1.00, and 1.968. Radial distribution functions are compared with the corresponding results from the symmetric Poisson-Boltzmann, and the conventional and modified Poisson-Boltzmann theories. Comparisons have also been done for the contact values of the radial distributions, reduced configurational energies, and osmotic coefficients as functions of electrolyte concentration. Some Monte Carlo simulation data from the literature are also included in the assessment of the thermodynamic predictions. Results show a very good agreement with the Monte Carlo results and some improvement for osmotic coefficients and radial distribution functions contact values relative to these theories. The reduced energy curve shows excellent agreement with Monte Carlo data for molarities up to 1 mol/dm³ . Представлено наближений аналiтичний розв’язок проблеми флуктуацiйного потенцiалу в модифiкованiй теорiї Пуасона-Больцмана для обмеженої примiтивної моделi електролiтiв. Цей розв’язок є дiйсним для всiх мiжiонних вiдстаней, включаючи контактнi значення. Розв’язок для флуктуацiйного потенцiалу iмплементовано у дану теорiю з метою опису структури електролiта в термiнах радiальних функцiй розподiлу, а також з метою обчислення деяких аспектiв термодинамiки, а саме, конфiгурацiйної редукованої енергiї та осмотичних коефiцiєнтiв. Обчислення проведено для систем iз симетричною валентнiстю 1:1 при фiзичних параметрах iонного дiаметру 4.25 × 10⁻¹⁰ м, при вiдноснiй проникностi 78.5, при абсолютнiй температурi 298 K, i при молярних концентрацiях 0.1038, 0.425, 1.00 i 1.968. Радiальнi функцiї розподiлу порiвнюються з вiдповiдними результатами симетричної теорiї Пуасона-Больцмана та стандартної i модифiкованої теорiй Пуасона-Больцмана. Проведено порiвняння контактних значень радiальних розподiлiв, редукованих конфiгурацiйних енергiй i осмотичних коефiцiєнтiв як функцiй концентрацiї електролiта. Деякi данi Монте Карло симуляцiй з лiтератури включено в оцiнювання термодинамiчних передбачень. Результати показують дуже добре узгодження з результатами Монте Карло та деяке покращення для осмотичних коефiцiєнтiв та контактних значень радiальних функцiй розподiлу стосовно вищезгаданих теорiй. Крива редукованої енергiї показує чудове узгодження з даними Монте Карло для молярностей аж до 1 моль/дм³ 2017 Article An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes / E.O. Ulloa-Dávila, L.B. Bhuiyan // Condensed Matter Physics. — 2017. — Т. 20, № 4. — С. 43801: 1–16. — Бібліогр.: 46 назв. — англ. 1607-324X PACS: 82.45.Fk, 61.20.Qg, 82.45.Gj DOI:10.5488/CMP.20.43801 arXiv:1712.05375 http://dspace.nbuv.gov.ua/handle/123456789/157034 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 |
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic
distances, including contact values. The fluctuation potential solution is implemented in the theory to describe
the structure of the electrolyte in terms of the radial distribution functions, and to calculate some aspects of
thermodynamics, viz., configurational reduced energies, and osmotic coefficients. The calculations have been
made for symmetric valence 1:1 systems at the physical parameters of ionic diameter 4.25 × 10⁻¹⁰ m, relative
permittivity 78.5, absolute temperature 298 K, and molar concentrations 0.1038, 0.425, 1.00, and 1.968. Radial
distribution functions are compared with the corresponding results from the symmetric Poisson-Boltzmann,
and the conventional and modified Poisson-Boltzmann theories. Comparisons have also been done for the contact values of the radial distributions, reduced configurational energies, and osmotic coefficients as functions
of electrolyte concentration. Some Monte Carlo simulation data from the literature are also included in the
assessment of the thermodynamic predictions. Results show a very good agreement with the Monte Carlo results and some improvement for osmotic coefficients and radial distribution functions contact values relative to
these theories. The reduced energy curve shows excellent agreement with Monte Carlo data for molarities up
to 1 mol/dm³
. |
| format |
Article |
| author |
Ulloa-Dávila, E.O. Bhuiyan, L.B. |
| spellingShingle |
Ulloa-Dávila, E.O. Bhuiyan, L.B. An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes Condensed Matter Physics |
| author_facet |
Ulloa-Dávila, E.O. Bhuiyan, L.B. |
| author_sort |
Ulloa-Dávila, E.O. |
| title |
An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes |
| title_short |
An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes |
| title_full |
An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes |
| title_fullStr |
An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes |
| title_full_unstemmed |
An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes |
| title_sort |
analysis of the fluctuation potential in the modified poisson-boltzmann theory for restricted primitive model electrolytes |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2017 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/157034 |
| citation_txt |
An analysis of the fluctuation potential in the modified Poisson-Boltzmann theory for restricted primitive model electrolytes / E.O. Ulloa-Dávila, L.B. Bhuiyan // Condensed Matter Physics. — 2017. — Т. 20, № 4. — С. 43801: 1–16. — Бібліогр.: 46 назв. — англ. |
| series |
Condensed Matter Physics |
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